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 2023.05.19 09:58:29 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_100_second_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: kainite_100_second_0.05_D2_normal_700_re positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.871 0.500 0.169- 66 2.91 67 2.91 72 2.94 73 2.94 31 3.27 32 3.27 26 3.30 25 3.33 21 3.57 22 3.57 13 4.04 2 4.30 2 0.490 0.500 0.267- 47 2.85 48 2.85 41 2.86 42 2.86 26 3.14 31 3.21 32 3.21 25 3.24 19 3.45 20 3.45 7 4.26 8 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 15 4.02 6 4.26 4 0.582 0.193 0.263- 38 2.82 74 2.86 48 2.87 34 2.90 84 2.92 52 2.94 46 3.00 28 3.12 86 3.18 20 3.47 18 3.49 10 3.70 7 3.97 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 14 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 12 4.02 2 4.26 9 0.938 0.750 0.217- 57 2.04 85 2.04 79 2.08 51 2.08 45 2.10 73 2.10 3 3.70 8 3.70 10 0.938 0.250 0.217- 58 2.04 84 2.04 78 2.08 52 2.08 46 2.10 72 2.10 4 3.70 7 3.70 11 0.254 0.250 0.000- 60 2.02 82 2.09 64 2.14 7 4.02 12 0.254 0.750 0.000- 61 2.02 83 2.09 65 2.14 8 4.02 13 0.000 0.500 0.002- 50 2.02 66 2.09 67 2.09 1 4.04 14 0.500 0.000 0.002- 76 2.07 69 2.08 68 2.08 6 3.93 15 0.621 0.750 0.433- 33 2.02 55 2.09 37 2.14 3 4.02 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 15 2.02 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 36 0.968 0.240 0.370- 18 1.48 37 0.735 0.817 0.368- 17 1.48 15 2.14 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 2 2.86 42 0.441 0.410 0.372- 20 1.51 2 2.86 43 0.238 0.684 0.365- 19 1.50 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 50 0.197 0.500 0.033- 90 0.98 89 1.00 13 2.02 51 0.783 0.671 0.248- 93 0.99 91 1.00 9 2.08 3 2.94 52 0.783 0.329 0.248- 94 0.99 92 1.00 10 2.08 4 2.94 53 0.205 0.864 0.402- 97 0.99 95 1.00 54 0.205 0.136 0.402- 98 0.99 96 1.00 55 0.711 0.638 0.407- 101 0.98 99 0.98 15 2.09 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 12 2.02 8 2.90 62 0.907 0.260 0.063- 21 1.48 63 0.907 0.740 0.063- 22 1.48 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 12 2.14 8 2.82 66 0.938 0.411 0.063- 21 1.50 13 2.09 1 2.91 67 0.938 0.589 0.063- 22 1.50 13 2.09 1 2.91 68 0.434 0.090 0.061- 23 1.51 14 2.08 6 2.86 69 0.434 0.910 0.061- 24 1.51 14 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 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 14 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 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 12 2.09 84 0.790 0.186 0.171- 127 0.98 125 0.99 10 2.04 4 2.92 85 0.790 0.814 0.171- 128 0.98 126 0.99 9 2.04 3 2.92 86 0.574 0.000 0.296- 130 0.98 129 1.00 3 3.18 4 3.18 87 0.173 0.500 0.349- 49 0.98 88 0.087 0.500 0.408- 49 0.98 89 0.227 0.500 0.074- 50 1.00 90 0.284 0.500 0.010- 50 0.98 91 0.714 0.653 0.218- 51 1.00 92 0.714 0.347 0.218- 52 1.00 93 0.800 0.621 0.272- 51 0.99 94 0.800 0.379 0.272- 52 0.99 95 0.258 0.862 0.365- 53 1.00 96 0.258 0.138 0.365- 54 1.00 97 0.117 0.891 0.391- 53 0.99 98 0.117 0.109 0.391- 54 0.99 99 0.793 0.636 0.382- 55 0.98 100 0.793 0.364 0.382- 56 0.98 101 0.638 0.606 0.388- 55 0.98 102 0.638 0.394 0.388- 56 0.98 103 0.095 0.625 0.258- 57 0.99 104 0.095 0.375 0.258- 58 0.99 105 0.125 0.699 0.301- 57 0.98 106 0.125 0.301 0.301- 58 0.98 107 0.259 0.500 0.176- 59 1.00 108 0.403 0.500 0.140- 59 0.98 109 0.702 0.000 0.084- 76 0.98 110 0.788 0.000 0.025- 76 0.98 111 0.648 0.000 0.359- 77 1.00 112 0.591 0.000 0.423- 77 0.98 113 0.161 0.153 0.215- 78 1.00 114 0.161 0.847 0.215- 79 1.00 115 0.075 0.121 0.161- 78 0.99 116 0.075 0.879 0.161- 79 0.99 117 0.617 0.362 0.069- 80 1.00 118 0.617 0.638 0.069- 81 1.00 119 0.758 0.391 0.042- 80 0.99 120 0.758 0.609 0.042- 81 0.99 121 0.082 0.136 0.051- 82 0.98 122 0.082 0.864 0.051- 83 0.98 123 0.237 0.106 0.045- 82 0.98 124 0.237 0.894 0.045- 83 0.98 125 0.780 0.125 0.175- 84 0.99 126 0.780 0.875 0.175- 85 0.99 127 0.750 0.199 0.133- 84 0.98 128 0.750 0.801 0.133- 85 0.98 129 0.616 0.000 0.257- 86 1.00 130 0.472 0.000 0.293- 86 0.98 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 2.3953767146 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. 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 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 2 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 0.253950020 0.749799440 0.000244020 0.000000000 0.500000000 0.001656520 0.500000000 0.000000000 0.001656520 0.621049980 0.750200560 0.432830980 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 = kainite_100_second_0.05_D2_normal_700_re POSCAR = kainite_100_second_0.05_D2_normal_700_re 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 0.25395002 0.74979944 0.00024402 0.00000000 0.50000000 0.00165652 0.50000000 0.00000000 0.00165652 0.62104998 0.75020056 0.43283098 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 2.43838492 12.03847989 0.00561246 0.00000000 8.02780000 0.03809996 4.80091500 0.00000000 0.03809996 5.96321633 12.04492011 9.95511254 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 178877. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17495. 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) : 0.6002700E+04 (-0.2741023E+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 = 93153.60541059 -Hartree energ DENC = -124019.55383151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.63001923 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.04008123 eigenvalues EBANDS = -1546.44709654 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6002.70047163 eV energy without entropy = 6002.74055287 energy(sigma->0) = 6002.72051225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5737750E+04 (-0.5542788E+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 = 93153.60541059 -Hartree energ DENC = -124019.55383151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.63001923 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7284.23764937 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 264.95000004 eV energy without entropy = 264.95000004 energy(sigma->0) = 264.95000004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9854878E+03 (-0.9817236E+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 = 93153.60541059 -Hartree energ DENC = -124019.55383151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.63001923 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8269.72544631 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -720.53779691 eV energy without entropy = -720.53779691 energy(sigma->0) = -720.53779691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2674325E+02 (-0.2665724E+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 = 93153.60541059 -Hartree energ DENC = -124019.55383151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.63001923 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8296.46869418 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -747.28104477 eV energy without entropy = -747.28104477 energy(sigma->0) = -747.28104477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1169706E+01 (-0.1169147E+01) number of electron 559.9999926 magnetization augmentation part 42.5632995 magnetization Broyden mixing: rms(total) = 0.12715E+02 rms(broyden)= 0.12715E+02 rms(prec ) = 0.12903E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -124019.55383151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1771.63001923 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8297.63840000 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -748.45075059 eV energy without entropy = -748.45075059 energy(sigma->0) = -748.45075059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9143356E+02 (-0.3851552E+02) number of electron 559.9999942 magnetization augmentation part 34.9478832 magnetization Broyden mixing: rms(total) = 0.78479E+01 rms(broyden)= 0.78478E+01 rms(prec ) = 0.78851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 1.6560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125146.93802894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1834.20731669 PAW double counting = 41220.84632691 -40861.14845430 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7118.74101735 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -657.01719112 eV energy without entropy = -657.01719112 energy(sigma->0) = -657.01719112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6760282E+01 (-0.3541267E+01) number of electron 559.9999936 magnetization augmentation part 34.0357530 magnetization Broyden mixing: rms(total) = 0.16088E+01 rms(broyden)= 0.16087E+01 rms(prec ) = 0.17055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.1803 1.5891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125624.08896644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1847.46121132 PAW double counting = 60377.63524270 -60019.20074303 entropy T*S EENTRO = -0.05023253 eigenvalues EBANDS = -6646.77008721 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -650.25690932 eV energy without entropy = -650.20667679 energy(sigma->0) = -650.23179305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2676762E+01 (-0.9298278E+01) number of electron 559.9999943 magnetization augmentation part 35.1382164 magnetization Broyden mixing: rms(total) = 0.10070E+01 rms(broyden)= 0.10069E+01 rms(prec ) = 0.11523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 1.6844 1.1364 0.5752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125639.41464451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1844.47995861 PAW double counting = 62647.08109774 -62288.33448599 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6631.50226255 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -652.93367084 eV energy without entropy = -652.93367084 energy(sigma->0) = -652.93367084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3170465E+01 (-0.4749432E+00) number of electron 559.9999945 magnetization augmentation part 34.7261835 magnetization Broyden mixing: rms(total) = 0.68747E+00 rms(broyden)= 0.68743E+00 rms(prec ) = 0.76345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9869 1.6534 1.1884 0.5529 0.5529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125749.25960859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1847.19993194 PAW double counting = 63530.25639571 -63172.39459385 entropy T*S EENTRO = -0.05368335 eigenvalues EBANDS = -6520.26831338 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.76320564 eV energy without entropy = -649.70952229 energy(sigma->0) = -649.73636397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3702812E+00 (-0.5680641E+00) number of electron 559.9999945 magnetization augmentation part 34.8487870 magnetization Broyden mixing: rms(total) = 0.51014E+00 rms(broyden)= 0.51008E+00 rms(prec ) = 0.60267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 1.5624 1.3307 0.8392 0.8392 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125766.42574698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1847.34475086 PAW double counting = 63660.23056178 -63302.37949111 entropy T*S EENTRO = -0.04795394 eigenvalues EBANDS = -6502.87171095 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -649.39292446 eV energy without entropy = -649.34497052 energy(sigma->0) = -649.36894749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8161008E+00 (-0.2356072E+00) number of electron 559.9999942 magnetization augmentation part 34.5174173 magnetization Broyden mixing: rms(total) = 0.29589E+00 rms(broyden)= 0.29580E+00 rms(prec ) = 0.34126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 1.6588 1.6588 0.9715 0.7825 0.7825 0.2878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125835.85762409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1848.47017035 PAW double counting = 63973.65353034 -63616.02067416 entropy T*S EENTRO = -0.04905891 eigenvalues EBANDS = -6433.52983308 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.57682368 eV energy without entropy = -648.52776477 energy(sigma->0) = -648.55229422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2249782E+00 (-0.5199144E+00) number of electron 559.9999944 magnetization augmentation part 34.9218110 magnetization Broyden mixing: rms(total) = 0.38641E+00 rms(broyden)= 0.38635E+00 rms(prec ) = 0.53558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 1.7041 1.7041 1.0323 0.7142 0.7142 0.4827 0.2613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125860.67568470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1848.51553795 PAW double counting = 64184.12684660 -63826.56466720 entropy T*S EENTRO = -0.00695401 eigenvalues EBANDS = -6408.95354637 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.80180185 eV energy without entropy = -648.79484785 energy(sigma->0) = -648.79832485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3309274E+00 (-0.2839958E+00) number of electron 559.9999943 magnetization augmentation part 34.4994594 magnetization Broyden mixing: rms(total) = 0.32031E+00 rms(broyden)= 0.32020E+00 rms(prec ) = 0.37018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 1.8850 1.8850 1.0611 0.8035 0.8035 0.3685 0.3685 0.2612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125907.26102349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.25650264 PAW double counting = 64339.36468563 -63981.94901835 entropy T*S EENTRO = -0.02821912 eigenvalues EBANDS = -6362.61046767 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.47087449 eV energy without entropy = -648.44265537 energy(sigma->0) = -648.45676493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5960559E-01 (-0.3577009E+00) number of electron 559.9999944 magnetization augmentation part 34.8520405 magnetization Broyden mixing: rms(total) = 0.32220E+00 rms(broyden)= 0.32210E+00 rms(prec ) = 0.44519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 2.2151 1.7403 1.0223 0.8538 0.8538 0.6318 0.6318 0.2985 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125920.54490291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.18794903 PAW double counting = 64425.76100244 -64068.37291392 entropy T*S EENTRO = -0.03061983 eigenvalues EBANDS = -6349.28766076 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.53048008 eV energy without entropy = -648.49986025 energy(sigma->0) = -648.51517016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1259029E+00 (-0.6958380E-01) number of electron 559.9999944 magnetization augmentation part 34.5737457 magnetization Broyden mixing: rms(total) = 0.24868E+00 rms(broyden)= 0.24863E+00 rms(prec ) = 0.28127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8588 2.1929 1.7676 1.0037 0.8380 0.8380 0.6019 0.6019 0.2559 0.2559 0.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125960.29244932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.51500642 PAW double counting = 64496.04674993 -64138.71820976 entropy T*S EENTRO = -0.07024009 eigenvalues EBANDS = -6309.64210029 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.40457723 eV energy without entropy = -648.33433714 energy(sigma->0) = -648.36945718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2841483E-01 (-0.1546783E-01) number of electron 559.9999944 magnetization augmentation part 34.6880690 magnetization Broyden mixing: rms(total) = 0.14790E+00 rms(broyden)= 0.14788E+00 rms(prec ) = 0.18989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 2.2756 1.8201 1.1345 1.1345 0.7329 0.7329 0.4724 0.4724 0.3768 0.3768 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125961.35256112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.48277818 PAW double counting = 64480.39030139 -64123.05108858 entropy T*S EENTRO = -0.06886334 eigenvalues EBANDS = -6308.53339479 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37616239 eV energy without entropy = -648.30729905 energy(sigma->0) = -648.34173072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2347985E-02 (-0.3533702E-01) number of electron 559.9999941 magnetization augmentation part 34.5143607 magnetization Broyden mixing: rms(total) = 0.20829E+00 rms(broyden)= 0.20820E+00 rms(prec ) = 0.24906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8513 2.3408 1.7954 1.0618 0.9573 0.9573 0.7881 0.5753 0.5753 0.3203 0.3187 0.3187 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125990.60682209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.67185368 PAW double counting = 64474.64759684 -64117.33473735 entropy T*S EENTRO = -0.03761075 eigenvalues EBANDS = -6279.47076061 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37381441 eV energy without entropy = -648.33620366 energy(sigma->0) = -648.35500903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1603706E-01 (-0.3137350E-01) number of electron 559.9999944 magnetization augmentation part 34.5961089 magnetization Broyden mixing: rms(total) = 0.14765E+00 rms(broyden)= 0.14760E+00 rms(prec ) = 0.16872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 2.4545 1.9172 1.4190 1.2281 0.9149 0.9149 0.6537 0.6537 0.3941 0.3941 0.2855 0.2855 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -125999.53961953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.65606316 PAW double counting = 64467.50507895 -64110.20264735 entropy T*S EENTRO = -0.06154554 eigenvalues EBANDS = -6270.47177290 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.35777734 eV energy without entropy = -648.29623180 energy(sigma->0) = -648.32700457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1459357E-01 (-0.3862284E-01) number of electron 559.9999944 magnetization augmentation part 34.6011458 magnetization Broyden mixing: rms(total) = 0.23063E+00 rms(broyden)= 0.23056E+00 rms(prec ) = 0.26321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 2.4328 2.4328 1.5977 1.1123 0.8577 0.8577 0.6299 0.6299 0.5808 0.2934 0.2934 0.2909 0.2122 0.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126022.36326797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.66947173 PAW double counting = 64446.20969063 -64088.90819267 entropy T*S EENTRO = -0.05426284 eigenvalues EBANDS = -6247.68247567 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.37237092 eV energy without entropy = -648.31810808 energy(sigma->0) = -648.34523950 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1046882E-01 (-0.1369242E-01) number of electron 559.9999944 magnetization augmentation part 34.6820924 magnetization Broyden mixing: rms(total) = 0.11401E+00 rms(broyden)= 0.11394E+00 rms(prec ) = 0.15387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 3.1389 2.5456 1.5913 1.1685 0.9638 0.9638 0.8968 0.6242 0.6242 0.4598 0.2948 0.2948 0.2790 0.2790 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126030.90338105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.63527222 PAW double counting = 64417.40709850 -64060.09795866 entropy T*S EENTRO = -0.06525192 eigenvalues EBANDS = -6239.09434706 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36190210 eV energy without entropy = -648.29665017 energy(sigma->0) = -648.32927614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6116030E-02 (-0.1438945E-01) number of electron 559.9999943 magnetization augmentation part 34.5609410 magnetization Broyden mixing: rms(total) = 0.17154E+00 rms(broyden)= 0.17150E+00 rms(prec ) = 0.19988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 3.6101 2.4709 1.6877 1.0265 1.0265 1.0331 0.7675 0.7675 0.6253 0.6253 0.3600 0.3306 0.3306 0.2095 0.2650 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126049.51886576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.66836000 PAW double counting = 64401.53332768 -64044.21878520 entropy T*S EENTRO = -0.04957924 eigenvalues EBANDS = -6220.53914148 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36801813 eV energy without entropy = -648.31843889 energy(sigma->0) = -648.34322851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7166030E-02 (-0.2754673E-02) number of electron 559.9999943 magnetization augmentation part 34.6106269 magnetization Broyden mixing: rms(total) = 0.89003E-01 rms(broyden)= 0.88999E-01 rms(prec ) = 0.10198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 3.8319 2.4866 1.7318 1.0846 1.0846 1.0453 0.8248 0.8248 0.8090 0.6035 0.6035 0.3827 0.3268 0.3268 0.2690 0.2690 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126054.31082790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.65637524 PAW double counting = 64407.16165776 -64049.84820500 entropy T*S EENTRO = -0.05862079 eigenvalues EBANDS = -6215.71789728 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36085210 eV energy without entropy = -648.30223131 energy(sigma->0) = -648.33154170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1630428E-02 (-0.2313139E-02) number of electron 559.9999943 magnetization augmentation part 34.6510995 magnetization Broyden mixing: rms(total) = 0.69045E-01 rms(broyden)= 0.69028E-01 rms(prec ) = 0.94558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0029 4.1022 2.4786 1.7666 1.1645 1.1645 1.1437 0.8934 0.8228 0.8228 0.7126 0.6019 0.6019 0.3758 0.3280 0.3280 0.2094 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126059.46477669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.64192493 PAW double counting = 64411.45934798 -64054.14909327 entropy T*S EENTRO = -0.06427208 eigenvalues EBANDS = -6210.54227927 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36248252 eV energy without entropy = -648.29821044 energy(sigma->0) = -648.33034648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1401337E-02 (-0.1447809E-03) number of electron 559.9999943 magnetization augmentation part 34.6094242 magnetization Broyden mixing: rms(total) = 0.30233E-01 rms(broyden)= 0.30223E-01 rms(prec ) = 0.36049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 4.3289 2.4832 1.7398 1.1660 1.1660 1.0530 1.0530 1.0272 0.7961 0.7961 0.6026 0.6026 0.5895 0.3838 0.3288 0.3288 0.2678 0.2678 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126065.17686393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.65578290 PAW double counting = 64416.55906324 -64059.25178181 entropy T*S EENTRO = -0.06364331 eigenvalues EBANDS = -6204.84030416 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36108119 eV energy without entropy = -648.29743788 energy(sigma->0) = -648.32925953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5935679E-03 (-0.3983323E-03) number of electron 559.9999943 magnetization augmentation part 34.6148221 magnetization Broyden mixing: rms(total) = 0.20694E-01 rms(broyden)= 0.20685E-01 rms(prec ) = 0.28609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 4.8277 2.5494 1.9774 1.5074 1.2948 1.0900 1.0900 0.9771 0.8283 0.8283 0.6030 0.6030 0.6723 0.6475 0.3823 0.3285 0.3285 0.2094 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126067.16116388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.65315445 PAW double counting = 64415.27868223 -64057.97166532 entropy T*S EENTRO = -0.06276383 eigenvalues EBANDS = -6202.85458427 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36167475 eV energy without entropy = -648.29891093 energy(sigma->0) = -648.33029284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1027751E-02 (-0.2777392E-04) number of electron 559.9999943 magnetization augmentation part 34.6031097 magnetization Broyden mixing: rms(total) = 0.11504E-01 rms(broyden)= 0.11501E-01 rms(prec ) = 0.14041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 4.9731 2.5933 1.9761 1.9761 1.1996 1.1996 1.1901 1.1901 0.8354 0.8354 0.6032 0.6032 0.7104 0.7104 0.5820 0.3828 0.3286 0.3286 0.2678 0.2678 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126071.35886786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.65722690 PAW double counting = 64417.69411878 -64060.39028152 entropy T*S EENTRO = -0.06239944 eigenvalues EBANDS = -6198.65916523 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36270251 eV energy without entropy = -648.30030307 energy(sigma->0) = -648.33150279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1097453E-02 (-0.4908407E-04) number of electron 559.9999943 magnetization augmentation part 34.5938957 magnetization Broyden mixing: rms(total) = 0.16082E-01 rms(broyden)= 0.16080E-01 rms(prec ) = 0.18968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 5.4433 3.0800 2.4483 2.1886 1.3012 1.3012 1.1180 1.1180 0.8550 0.8550 0.6028 0.6028 0.8534 0.7553 0.7553 0.6297 0.3826 0.3286 0.3286 0.2678 0.2678 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126074.25157414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.66103109 PAW double counting = 64416.72311401 -64059.42212266 entropy T*S EENTRO = -0.06186041 eigenvalues EBANDS = -6195.76905372 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36379996 eV energy without entropy = -648.30193955 energy(sigma->0) = -648.33286975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.9013121E-03 (-0.1025586E-03) number of electron 559.9999943 magnetization augmentation part 34.5849138 magnetization Broyden mixing: rms(total) = 0.18602E-01 rms(broyden)= 0.18599E-01 rms(prec ) = 0.25395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 5.5821 3.4589 2.4408 2.0403 1.3018 1.3018 1.1823 1.1823 0.8806 0.8806 0.8177 0.8177 0.7576 0.7576 0.6026 0.6026 0.6022 0.3827 0.3286 0.3286 0.2094 0.2678 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126076.66197208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.66480701 PAW double counting = 64415.19822395 -64057.89864625 entropy T*S EENTRO = -0.06026369 eigenvalues EBANDS = -6193.36351608 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36470127 eV energy without entropy = -648.30443758 energy(sigma->0) = -648.33456943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2905870E-04 (-0.1384331E-04) number of electron 559.9999943 magnetization augmentation part 34.5849138 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 93153.60541059 -Hartree energ DENC = -126076.99416271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1849.66178719 PAW double counting = 64415.12194257 -64057.82224138 entropy T*S EENTRO = -0.06136737 eigenvalues EBANDS = -6193.02735450 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -648.36473033 eV energy without entropy = -648.30336296 energy(sigma->0) = -648.33404665 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.1675 2 -37.2856 3 -37.5000 4 -37.5000 5 -37.6000 6 -38.0606 7 -37.8578 8 -37.8578 9 -41.4807 10 -41.4807 11 -45.4354 12 -45.4354 13 -45.4620 14 -45.3876 15 -45.3459 16 -45.3459 17 -96.7375 18 -96.7375 19 -96.6899 20 -96.6899 21 -98.0806 22 -98.0806 23 -97.9635 24 -97.9635 25 -96.1495 26 -95.7518 27 -95.4965 28 -95.4965 29 -96.6181 30 -96.4969 31 -95.6880 32 -95.6880 33 -77.3129 34 -77.3129 35 -76.1176 36 -76.1176 37 -77.1868 38 -77.1868 39 -75.9428 40 -75.9428 41 -76.0745 42 -76.0745 43 -76.0639 44 -76.0639 45 -76.7134 46 -76.7134 47 -76.4152 48 -76.4152 49 -76.1610 50 -79.7037 51 -77.5241 52 -77.5241 53 -76.0490 54 -76.0490 55 -78.6835 56 -78.6835 57 -77.2928 58 -77.2928 59 -78.1136 60 -78.2428 61 -78.2428 62 -76.7317 63 -76.7317 64 -78.2905 65 -78.2905 66 -78.3517 67 -78.3517 68 -78.5462 69 -78.5462 70 -76.6286 71 -76.6286 72 -77.6148 73 -77.6148 74 -77.2580 75 -77.2580 76 -79.3932 77 -75.8641 78 -77.7604 79 -77.7604 80 -76.0795 81 -76.0795 82 -79.7083 83 -79.7083 84 -77.6097 85 -77.6097 86 -77.2808 87 -39.8756 88 -40.2612 89 -42.2969 90 -43.6471 91 -40.7513 92 -40.7513 93 -41.0099 94 -41.0099 95 -39.5393 96 -39.5393 97 -39.5078 98 -39.5078 99 -42.0952 100 -42.0952 101 -41.7460 102 -41.7460 103 -40.8149 104 -40.8149 105 -40.4571 106 -40.4571 107 -41.3448 108 -41.6659 109 -42.5047 110 -43.2512 111 -39.3667 112 -40.2969 113 -40.8442 114 -40.8442 115 -41.3743 116 -41.3743 117 -39.7659 118 -39.7659 119 -40.2149 120 -40.2149 121 -43.0640 122 -43.0640 123 -43.0685 124 -43.0685 125 -41.1579 126 -41.1579 127 -40.8859 128 -40.8859 129 -40.8821 130 -40.9769 E-fermi : -2.3175 XC(G=0): -4.4065 alpha+bet : -3.3226 Fermi energy: -2.3174765648 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -30.8842 2.00000 2 -30.7966 2.00000 3 -30.5858 2.00000 4 -30.5857 2.00000 5 -30.3152 2.00000 6 -30.2275 2.00000 7 -30.2274 2.00000 8 -30.0197 2.00000 9 -26.5794 2.00000 10 -26.5705 2.00000 11 -26.5107 2.00000 12 -26.5021 2.00000 13 -25.2758 2.00000 14 -25.2736 2.00000 15 -25.2483 2.00000 16 -25.2465 2.00000 17 -24.3019 2.00000 18 -24.2793 2.00000 19 -24.2749 2.00000 20 -23.9436 2.00000 21 -23.2206 2.00000 22 -23.2167 2.00000 23 -22.8954 2.00000 24 -22.8554 2.00000 25 -22.8455 2.00000 26 -22.8009 2.00000 27 -22.6388 2.00000 28 -22.4976 2.00000 29 -22.4878 2.00000 30 -22.3676 2.00000 31 -22.3540 2.00000 32 -22.3413 2.00000 33 -22.3298 2.00000 34 -22.2281 2.00000 35 -22.2199 2.00000 36 -22.1651 2.00000 37 -22.1607 2.00000 38 -21.9516 2.00000 39 -21.9475 2.00000 40 -21.9404 2.00000 41 -21.6736 2.00000 42 -21.6703 2.00000 43 -21.5604 2.00000 44 -21.5592 2.00000 45 -21.5039 2.00000 46 -21.5031 2.00000 47 -21.4104 2.00000 48 -21.4103 2.00000 49 -20.9562 2.00000 50 -20.9532 2.00000 51 -20.8031 2.00000 52 -20.7480 2.00000 53 -20.7062 2.00000 54 -20.7011 2.00000 55 -20.6922 2.00000 56 -20.6101 2.00000 57 -20.5813 2.00000 58 -20.5049 2.00000 59 -20.4739 2.00000 60 -20.4444 2.00000 61 -20.3586 2.00000 62 -20.3391 2.00000 63 -16.2697 2.00000 64 -16.0593 2.00000 65 -15.8054 2.00000 66 -15.4423 2.00000 67 -15.3317 2.00000 68 -15.3103 2.00000 69 -15.2571 2.00000 70 -15.1196 2.00000 71 -14.4002 2.00000 72 -14.3872 2.00000 73 -14.3326 2.00000 74 -14.3310 2.00000 75 -14.2820 2.00000 76 -14.2797 2.00000 77 -14.1524 2.00000 78 -14.1434 2.00000 79 -14.1115 2.00000 80 -14.1099 2.00000 81 -14.0571 2.00000 82 -14.0556 2.00000 83 -13.8197 2.00000 84 -13.8141 2.00000 85 -13.7994 2.00000 86 -13.7775 2.00000 87 -13.7720 2.00000 88 -13.7531 2.00000 89 -13.7509 2.00000 90 -13.6994 2.00000 91 -13.6945 2.00000 92 -13.5673 2.00000 93 -13.5201 2.00000 94 -13.4850 2.00000 95 -12.6844 2.00000 96 -12.5437 2.00000 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0.180E+01 0.730E+01 0.396E-03 -.129E-02 0.163E-01 -.233E+02 0.163E-12 0.214E+02 0.263E+02 -.999E-15 -.276E+02 -.320E+01 0.000E+00 0.660E+01 -.681E-03 -.125E-13 0.122E-01 0.801E+02 -.602E-13 -.709E+02 -.883E+02 0.427E-14 0.705E+02 0.816E+01 0.000E+00 0.316E+00 -.292E-02 -.184E-13 0.115E-01 ----------------------------------------------------------------------------------------------- 0.213E+02 0.125E-10 0.990E+02 0.156E-12 0.441E-13 -.109E-11 -.211E+02 0.000E+00 -.107E+03 -.168E+00 0.116E-11 0.771E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.36296 8.02780 3.88314 -0.122046 0.000000 0.182136 4.70278 8.02780 6.14655 -0.108954 0.000000 0.280359 5.58920 12.96434 6.06031 0.041328 0.011930 0.026905 5.58920 3.09126 6.06031 0.041328 -0.011930 0.026905 0.03864 0.00000 6.07759 -0.046391 0.000000 0.484768 3.69883 0.00000 3.81417 -0.013604 0.000000 0.396087 2.81240 4.93654 3.90042 0.023516 0.028833 0.385220 2.81240 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0.415082 -0.222621 0.91379 10.03966 5.94473 0.011607 0.051291 0.060667 0.91379 6.01594 5.94473 0.011607 -0.051291 0.060667 1.20157 11.22394 6.91266 0.146428 0.123025 0.551675 1.20157 4.83166 6.91266 0.146428 -0.123025 0.551675 2.49113 8.02780 4.05709 -0.125407 0.000000 0.124531 3.87104 8.02780 3.21410 0.193076 0.000000 0.064658 6.74173 0.00000 1.92297 -0.013289 0.000000 0.612111 7.56960 0.00000 0.58456 -0.279206 0.000000 0.269188 6.22106 0.00000 8.25872 -0.048303 0.000000 0.339760 5.67668 0.00000 9.72511 0.089868 0.000000 -0.376564 1.54457 2.45504 4.94943 0.282519 -0.112054 0.381724 1.54457 13.60056 4.94943 0.282519 0.112054 0.381724 0.71819 1.94068 3.71173 -0.062820 0.115938 0.116281 0.71819 14.11492 3.71173 -0.062820 -0.115938 0.116281 5.91996 5.80746 1.57603 0.528977 0.042151 -0.469204 5.91996 10.24814 1.57603 0.528977 -0.042151 -0.469204 7.27908 6.28056 0.97734 -0.585013 -0.444754 0.054269 7.27908 9.77504 0.97734 -0.585013 0.444754 0.054269 0.78670 2.18631 1.18449 -0.011608 0.130199 -0.066785 0.78670 13.86929 1.18449 -0.011608 -0.130199 -0.066785 2.27963 1.69735 1.03730 0.221656 -0.219544 0.308433 2.27963 14.35825 1.03730 0.221656 0.219544 0.308433 7.48781 2.01186 4.01599 0.019584 0.118892 0.045843 7.48781 14.04374 4.01599 0.019584 -0.118892 0.045843 7.20003 3.19614 3.04807 -0.106312 0.142623 -0.394873 7.20003 12.85946 3.04807 -0.106312 -0.142623 -0.394873 5.91047 0.00000 5.90364 -0.254701 0.000000 0.391832 4.53056 0.00000 6.74663 -0.046509 0.000000 -0.070227 ----------------------------------------------------------------------------------- total drift: -0.021352 0.000000 -0.033145 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -657.9708954391 eV energy without entropy= -657.9095280699 energy(sigma->0) = -657.94021175 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1664363E+02 (-0.1997745E+03) number of electron 559.9999931 magnetization augmentation part 35.1437655 magnetization free energy = -0.631721074408E+03 energy without entropy= -0.631721074408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7760078E+01 (-0.1112158E+02) number of electron 559.9999921 magnetization augmentation part 34.5841210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 0.8730 free energy = -0.639481152866E+03 energy without entropy= -0.639464355945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1315169E-01 (-0.6964123E+01) number of electron 559.9999928 magnetization augmentation part 34.9091895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8459 0.8459 0.8459 free energy = -0.639468001179E+03 energy without entropy= -0.639468001179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2218638E+01 (-0.6062062E+00) number of electron 559.9999930 magnetization augmentation part 34.5912590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 1.5093 1.5093 0.6975 free energy = -0.637249363264E+03 energy without entropy= -0.637214403260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6469517E+01 (-0.7471643E+01) number of electron 559.9999914 magnetization augmentation part 33.9874997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 2.3706 1.1135 0.5586 0.5586 free energy = -0.643718879796E+03 energy without entropy= -0.643694451476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6808340E+01 (-0.7383313E+01) number of electron 559.9999929 magnetization augmentation part 34.6391733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.5010 1.0821 0.8778 0.5327 0.5327 free energy = -0.636910539496E+03 energy without entropy= -0.636888647333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9521410E-01 (-0.3191622E+00) number of electron 559.9999931 magnetization augmentation part 34.2510898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 2.4998 1.0201 0.9446 0.5304 0.5304 0.1812 free energy = -0.637005753593E+03 energy without entropy= -0.636986115037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5926446E-01 (-0.3270174E+00) number of electron 559.9999929 magnetization augmentation part 34.6524427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 2.5354 0.9931 0.9781 0.9781 0.5008 0.5008 0.1224 free energy = -0.636946489134E+03 energy without entropy= -0.636940908673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7230044E-01 (-0.4507612E-02) number of electron 559.9999929 magnetization augmentation part 34.6407375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9770 2.5498 1.2130 1.2130 0.9982 0.5431 0.5431 0.6281 0.1276 free energy = -0.636874188690E+03 energy without entropy= -0.636857120789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1364984E+00 (-0.8560835E-02) number of electron 559.9999929 magnetization augmentation part 34.6082813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0138 2.5457 1.4220 1.4220 1.0265 0.7741 0.7741 0.5166 0.5166 0.1271 free energy = -0.636737690305E+03 energy without entropy= -0.636706764785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6822362E-01 (-0.4508373E-02) number of electron 559.9999929 magnetization augmentation part 34.6006661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 2.5634 1.5217 1.4291 1.0042 0.8410 0.8410 0.6771 0.5226 0.5226 0.1271 free energy = -0.636669466686E+03 energy without entropy= -0.636636681138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3797453E-01 (-0.2159126E-02) number of electron 559.9999929 magnetization augmentation part 34.5625503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 2.5342 1.8782 1.0571 1.0571 1.2374 0.9579 0.5262 0.5262 0.5962 0.1271 0.3619 free energy = -0.636631492152E+03 energy without entropy= -0.636588622746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2392400E-01 (-0.1407198E-02) number of electron 559.9999929 magnetization augmentation part 34.5796993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0869 2.1462 2.1462 2.0897 1.3591 1.3591 0.9973 0.7305 0.7305 0.5240 0.5240 0.1271 0.3097 free energy = -0.636607568148E+03 energy without entropy= -0.636568628297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5123668E-01 (-0.8921320E-02) number of electron 559.9999929 magnetization augmentation part 34.5469472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0630 2.4320 2.4320 1.7649 1.3434 1.3434 1.0215 0.7664 0.7664 0.5241 0.5241 0.1271 0.3867 0.3867 free energy = -0.636556331468E+03 energy without entropy= -0.636510718617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1527969E-02 (-0.4154244E-02) number of electron 559.9999928 magnetization augmentation part 34.5166600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 2.4378 2.4378 1.7653 1.3407 1.3407 1.0213 0.7667 0.7667 0.5241 0.5241 0.1271 0.3877 0.3877 0.0076 free energy = -0.636557859437E+03 energy without entropy= -0.636507536400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2931869E-03 (-0.1262141E-03) number of electron 559.9999928 magnetization augmentation part 34.5152950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 2.4220 2.4220 1.7845 1.3163 1.3163 1.0264 0.7539 0.7539 0.5240 0.5240 0.3525 0.3525 0.1271 0.1177 0.1177 free energy = -0.636558152624E+03 energy without entropy= -0.636507676384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.5492915E-03 (-0.4085167E-04) number of electron 559.9999928 magnetization augmentation part 34.5170401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 2.2964 2.2964 1.7744 1.3641 1.3641 1.0210 0.5377 0.7432 0.7432 0.5237 0.5237 0.4929 0.4929 0.3194 0.1271 0.1123 free energy = -0.636557603333E+03 energy without entropy= -0.636507327094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1253091E-03 (-0.3106007E-05) number of electron 559.9999928 magnetization augmentation part 34.5164046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 2.2538 2.2538 1.6109 1.4219 1.4219 1.0146 0.5877 0.5877 0.7354 0.7354 0.5242 0.5242 0.5104 0.5104 0.3259 0.1271 0.1093 free energy = -0.636557728642E+03 energy without entropy= -0.636507372899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1027976E-02 (-0.2797887E-03) number of electron 559.9999928 magnetization augmentation part 34.5204384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 2.6958 2.6958 2.4009 1.3196 1.3196 1.0865 1.0865 1.0308 1.0308 0.9631 0.6829 0.6829 0.5238 0.5238 0.1271 0.4214 0.3318 0.1089 free energy = -0.636556700666E+03 energy without entropy= -0.636506689365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1651140E-01 (-0.9203266E-02) number of electron 559.9999927 magnetization augmentation part 34.4703807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 2.5976 2.3338 2.3338 1.4277 1.4277 1.1217 1.1217 1.1100 1.1100 0.7415 0.7415 0.5235 0.5235 0.7164 0.5626 0.1271 0.3844 0.3311 0.1089 free energy = -0.636573212063E+03 energy without entropy= -0.636518763291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1012918E-01 (-0.4586596E-02) number of electron 559.9999928 magnetization augmentation part 34.4974301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 2.6616 2.4112 2.4112 1.3602 1.3602 1.1763 1.1763 1.2693 1.0215 0.7191 0.7191 0.7602 0.7101 0.7101 0.5236 0.5236 0.1271 0.3722 0.3292 0.1089 free energy = -0.636563082886E+03 energy without entropy= -0.636509169059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4925746E-03 (-0.8306469E-04) number of electron 559.9999928 magnetization augmentation part 34.4974153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0828 3.0032 3.0032 2.3376 1.4208 1.4208 1.3800 1.3800 1.0842 1.0842 0.9219 0.9219 0.7367 0.7367 0.5235 0.5235 0.6631 0.6631 0.1271 0.3694 0.3293 0.1089 free energy = -0.636563575460E+03 energy without entropy= -0.636509910255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1975667E-02 (-0.3113010E-03) number of electron 559.9999928 magnetization augmentation part 34.5024513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 3.2388 2.3860 2.3860 1.4785 1.4785 1.5244 1.5244 1.1908 1.0044 1.0044 0.9057 0.5234 0.5234 0.6948 0.6948 0.7481 0.7481 0.6734 0.1271 0.3715 0.3293 0.1089 free energy = -0.636561599793E+03 energy without entropy= -0.636508421792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1962068E-02 (-0.2742732E-03) number of electron 559.9999928 magnetization augmentation part 34.4928319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 3.0839 2.5148 2.5148 1.4621 1.4621 1.7479 1.7479 0.9102 0.9102 1.0439 1.0439 0.8747 0.8747 0.7484 0.7484 0.5235 0.5235 0.6247 0.6247 0.1271 0.3693 0.3292 0.1089 free energy = -0.636563561861E+03 energy without entropy= -0.636509663953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3939673E-02 (-0.2339339E-02) number of electron 559.9999928 magnetization augmentation part 34.5160848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 2.8978 2.3631 2.3631 2.0318 2.0318 1.4733 1.4733 1.0100 1.0100 0.9865 0.9865 0.9957 0.9957 0.7305 0.7305 0.5235 0.5235 0.6590 0.6590 0.1271 0.3291 0.3674 0.4136 0.1089 free energy = -0.636559622189E+03 energy without entropy= -0.636508296194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2665792E-03 (-0.1048201E-03) number of electron 559.9999928 magnetization augmentation part 34.5192763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 2.8167 2.8167 2.7968 1.4814 1.4814 1.9228 1.9228 1.2891 1.2891 0.8721 0.8721 0.9121 0.8631 0.8631 0.7210 0.7210 0.5235 0.5235 0.6289 0.6018 0.6018 0.1271 0.3690 0.3291 0.1089 free energy = -0.636559355609E+03 energy without entropy= -0.636508709232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3877326E-03 (-0.5339687E-03) number of electron 559.9999928 magnetization augmentation part 34.5302074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1864 3.3832 3.3832 2.7429 2.5680 2.5680 1.4543 1.4543 1.4087 1.4087 1.0917 0.8633 0.8633 0.9294 0.7630 0.7630 0.5235 0.5235 0.7513 0.7513 0.6516 0.6516 0.1271 0.3291 0.3682 0.4142 0.1089 free energy = -0.636559743342E+03 energy without entropy= -0.636510653569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5589495E-04 (-0.1384525E-03) number of electron 559.9999928 magnetization augmentation part 34.5243022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 4.6346 2.9201 2.6554 2.6554 2.3980 1.4563 1.4563 1.3683 1.3683 1.0694 0.8428 0.8428 0.8514 0.8514 0.8038 0.7704 0.7704 0.7215 0.7215 0.5235 0.5235 0.1271 0.4854 0.4854 0.3291 0.3687 0.1089 free energy = -0.636559687447E+03 energy without entropy= -0.636509874349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.4998974E-04 (-0.8073820E-05) number of electron 559.9999928 magnetization augmentation part 34.5243022 magnetization free energy = -0.636559737437E+03 energy without entropy= -0.636509924490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5032 2 -37.4904 3 -37.2921 4 -37.2921 5 -37.9529 6 -38.3464 7 -38.0024 8 -38.0024 9 -41.8526 10 -41.8526 11 -44.6220 12 -44.6220 13 -44.8053 14 -44.5808 15 -42.4542 16 -42.4542 17 -96.5959 18 -96.5959 19 -96.3557 20 -96.3557 21 -99.1147 22 -99.1147 23 -99.1821 24 -99.1821 25 -96.4371 26 -95.7778 27 -95.6006 28 -95.6006 29 -97.4133 30 -96.8580 31 -96.2018 32 -96.2018 33 -75.2269 34 -75.2269 35 -76.1755 36 -76.1755 37 -75.6483 38 -75.6483 39 -77.1084 40 -77.1084 41 -76.6459 42 -76.6459 43 -76.5869 44 -76.5869 45 -76.2546 46 -76.2546 47 -75.7350 48 -75.7350 49 -75.7062 50 -79.3641 51 -77.6561 52 -77.6561 53 -75.5241 54 -75.5241 55 -77.9656 56 -77.9656 57 -77.5265 58 -77.5265 59 -78.5747 60 -77.5904 61 -77.5904 62 -80.0729 63 -80.0729 64 -77.6822 65 -77.6822 66 -78.0326 67 -78.0326 68 -77.8303 69 -77.8303 70 -80.7404 71 -80.7404 72 -78.8585 73 -78.8585 74 -78.6472 75 -78.6472 76 -80.2875 77 -75.8622 78 -78.0254 79 -78.0254 80 -76.9099 81 -76.9099 82 -79.7846 83 -79.7846 84 -78.8352 85 -78.8352 86 -77.4584 87 -39.5961 88 -40.2713 89 -41.0707 90 -44.3475 91 -40.7903 92 -40.7903 93 -41.0797 94 -41.0797 95 -39.7341 96 -39.7341 97 -39.0030 98 -39.0030 99 -41.4200 100 -41.4200 101 -40.5614 102 -40.5614 103 -41.1761 104 -41.1761 105 -40.2466 106 -40.2466 107 -41.4609 108 -41.8332 109 -42.5702 110 -44.6764 111 -39.1159 112 -40.8722 113 -40.5709 114 -40.5709 115 -41.9391 116 -41.9391 117 -40.9759 118 -40.9759 119 -41.1771 120 -41.1771 121 -43.2274 122 -43.2274 123 -42.4431 124 -42.4431 125 -42.3685 126 -42.3685 127 -42.3587 128 -42.3587 129 -41.8904 130 -41.0414 E-fermi : -1.9497 XC(G=0): -4.2980 alpha+bet : -3.3226 Fermi energy: -1.9497079913 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.2193 2.00000 2 -31.0821 2.00000 3 -30.7310 2.00000 4 -30.7309 2.00000 5 -30.6672 2.00000 6 -30.2245 2.00000 7 -30.0216 2.00000 8 -30.0215 2.00000 9 -29.7160 2.00000 10 -29.7158 2.00000 11 -28.8536 2.00000 12 -28.8531 2.00000 13 -25.6285 2.00000 14 -25.6202 2.00000 15 -25.3256 2.00000 16 -25.3203 2.00000 17 -24.7911 2.00000 18 -24.5964 2.00000 19 -24.5961 2.00000 20 -24.5673 2.00000 21 -24.5637 2.00000 22 -24.1571 2.00000 23 -24.1528 2.00000 24 -23.9480 2.00000 25 -23.4681 2.00000 26 -23.4643 2.00000 27 -22.8786 2.00000 28 -22.6066 2.00000 29 -22.6019 2.00000 30 -22.3113 2.00000 31 -22.3027 2.00000 32 -22.3024 2.00000 33 -22.2654 2.00000 34 -22.2588 2.00000 35 -22.1673 2.00000 36 -22.1393 2.00000 37 -22.1327 2.00000 38 -22.0869 2.00000 39 -22.0006 2.00000 40 -21.9879 2.00000 41 -21.9491 2.00000 42 -21.9396 2.00000 43 -21.8113 2.00000 44 -21.7980 2.00000 45 -21.7141 2.00000 46 -21.6507 2.00000 47 -21.2410 2.00000 48 -21.1767 2.00000 49 -20.9761 2.00000 50 -20.8671 2.00000 51 -20.6681 2.00000 52 -20.5510 2.00000 53 -20.5495 2.00000 54 -20.5064 2.00000 55 -20.2717 2.00000 56 -20.2685 2.00000 57 -20.1401 2.00000 58 -20.1363 2.00000 59 -19.0990 2.00000 60 -19.0970 2.00000 61 -18.5597 2.00000 62 -18.5592 2.00000 63 -17.0361 2.00000 64 -16.4083 2.00000 65 -16.0909 2.00000 66 -15.9331 2.00000 67 -15.8066 2.00000 68 -15.3772 2.00000 69 -15.3676 2.00000 70 -15.2353 2.00000 71 -14.7559 2.00000 72 -14.6952 2.00000 73 -14.6624 2.00000 74 -14.6241 2.00000 75 -14.5825 2.00000 76 -14.5136 2.00000 77 -14.3285 2.00000 78 -14.3213 2.00000 79 -14.2433 2.00000 80 -14.2409 2.00000 81 -14.1917 2.00000 82 -14.1909 2.00000 83 -14.1860 2.00000 84 -14.1405 2.00000 85 -14.1367 2.00000 86 -13.7719 2.00000 87 -13.7260 2.00000 88 -13.6871 2.00000 89 -13.5789 2.00000 90 -13.5701 2.00000 91 -13.5549 2.00000 92 -13.5493 2.00000 93 -13.5129 2.00000 94 -13.5120 2.00000 95 -13.2228 2.00000 96 -13.0478 2.00000 97 -12.9507 2.00000 98 -12.7720 2.00000 99 -12.4376 2.00000 100 -11.8837 2.00000 101 -11.8784 2.00000 102 -11.7235 2.00000 103 -11.6954 2.00000 104 -11.5852 2.00000 105 -11.5547 2.00000 106 -11.5500 2.00000 107 -11.3230 2.00000 108 -11.1505 2.00000 109 -11.1146 2.00000 110 -11.1132 2.00000 111 -10.9697 2.00000 112 -10.9323 2.00000 113 -10.8016 2.00000 114 -10.7275 2.00000 115 -10.6721 2.00000 116 -10.5068 2.00000 117 -10.4276 2.00000 118 -10.4269 2.00000 119 -10.3669 2.00000 120 -10.3510 2.00000 121 -10.3335 2.00000 122 -10.2837 2.00000 123 -10.2006 2.00000 124 -10.0735 2.00000 125 -10.0267 2.00000 126 -10.0161 2.00000 127 -9.9771 2.00000 128 -9.8940 2.00000 129 -9.8547 2.00000 130 -9.8518 2.00000 131 -9.6598 2.00000 132 -9.6542 2.00000 133 -9.6280 2.00000 134 -9.5570 2.00000 135 -9.4933 2.00000 136 -9.4786 2.00000 137 -9.0004 2.00000 138 -8.9867 2.00000 139 -8.8134 2.00000 140 -8.6139 2.00000 141 -8.5847 2.00000 142 -8.4989 2.00000 143 -8.3406 2.00000 144 -8.2985 2.00000 145 -8.2921 2.00000 146 -8.2827 2.00000 147 -8.2319 2.00000 148 -8.2242 2.00000 149 -8.1349 2.00000 150 -8.0786 2.00000 151 -8.0352 2.00000 152 -8.0244 2.00000 153 -7.9805 2.00000 154 -7.9740 2.00000 155 -7.8841 2.00000 156 -7.8101 2.00000 157 -7.7948 2.00000 158 -7.7837 2.00000 159 -7.6958 2.00000 160 -7.6706 2.00000 161 -7.6325 2.00000 162 -7.5995 2.00000 163 -7.5429 2.00000 164 -7.4824 2.00000 165 -7.4691 2.00000 166 -7.4014 2.00000 167 -7.2885 2.00000 168 -7.2845 2.00000 169 -7.2146 2.00000 170 -7.1896 2.00000 171 -7.1327 2.00000 172 -7.1051 2.00000 173 -7.0889 2.00000 174 -7.0599 2.00000 175 -7.0057 2.00000 176 -6.9486 2.00000 177 -6.8741 2.00000 178 -6.8120 2.00000 179 -6.7295 2.00000 180 -6.6504 2.00000 181 -6.6130 2.00000 182 -6.4860 2.00000 183 -6.3714 2.00000 184 -6.3672 2.00000 185 -6.2092 2.00000 186 -6.0958 2.00000 187 -6.0838 2.00000 188 -5.9226 2.00000 189 -5.9206 2.00000 190 -5.8814 2.00000 191 -5.8484 2.00000 192 -5.6361 2.00000 193 -5.4848 2.00000 194 -5.4501 2.00000 195 -5.4439 2.00000 196 -5.4367 2.00000 197 -5.3456 2.00000 198 -5.3419 2.00000 199 -5.3112 2.00000 200 -5.2690 2.00000 201 -5.2645 2.00000 202 -5.2209 2.00000 203 -5.1680 2.00000 204 -5.1629 2.00000 205 -5.1473 2.00000 206 -5.1105 2.00000 207 -5.0890 2.00000 208 -5.0819 2.00000 209 -5.0478 2.00000 210 -5.0346 2.00000 211 -4.9795 2.00000 212 -4.9438 2.00000 213 -4.9308 2.00000 214 -4.9224 2.00000 215 -4.8517 2.00000 216 -4.8246 2.00000 217 -4.7790 2.00000 218 -4.7713 2.00000 219 -4.7680 2.00000 220 -4.6992 2.00000 221 -4.6855 2.00000 222 -4.6808 2.00000 223 -4.6449 2.00000 224 -4.5791 2.00000 225 -4.5598 2.00000 226 -4.5486 2.00000 227 -4.5256 2.00000 228 -4.4956 2.00000 229 -4.4282 2.00000 230 -4.4101 2.00000 231 -4.4036 2.00000 232 -4.3523 2.00000 233 -4.3351 2.00000 234 -4.3218 2.00000 235 -4.3111 2.00000 236 -4.2834 2.00000 237 -4.2504 2.00000 238 -4.2447 2.00000 239 -4.2363 2.00000 240 -4.2265 2.00000 241 -4.2232 2.00000 242 -4.1843 2.00000 243 -4.1587 2.00000 244 -4.1209 2.00000 245 -4.0622 2.00000 246 -4.0551 2.00000 247 -3.9328 2.00000 248 -3.9199 2.00000 249 -3.8978 2.00000 250 -3.7782 2.00000 251 -3.7445 2.00000 252 -3.7444 2.00000 253 -3.7196 2.00000 254 -3.6970 2.00000 255 -3.5480 2.00000 256 -3.5334 2.00000 257 -3.4970 2.00000 258 -3.4880 2.00000 259 -3.4745 2.00000 260 -3.3965 2.00000 261 -3.2523 2.00000 262 -3.1988 2.00000 263 -3.1081 2.00000 264 -2.8952 2.00000 265 -2.8925 2.00000 266 -2.8667 2.00000 267 -2.8183 2.00000 268 -2.7302 2.00000 269 -2.6831 2.00000 270 -2.5783 2.00000 271 -2.4571 2.00000 272 -2.4503 2.00000 273 -2.3843 2.00000 274 -2.3613 2.00000 275 -2.2833 2.00000 276 -2.2485 2.00000 277 -2.1274 2.00000 278 -2.0439 1.99228 279 -2.0282 1.97352 280 -1.9721 1.47373 281 -1.9542 1.10120 282 -1.6302 0.00000 283 -1.5467 0.00000 284 -1.1014 0.00000 285 0.6999 0.00000 286 0.7771 0.00000 287 0.8539 0.00000 288 0.9123 0.00000 289 0.9847 0.00000 290 0.9911 0.00000 291 1.3967 0.00000 292 1.4460 0.00000 293 1.5451 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0.259E-12 0.512E-11 -.747E+02 0.000E+00 -.154E+03 -.386E+00 0.335E-11 -.523E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35707 8.02780 3.89193 -0.074232 0.000000 0.118946 4.69752 8.02780 6.16008 -0.030663 0.000000 0.272507 5.59119 12.96491 6.06161 0.013809 -0.145725 0.693474 5.59119 3.09069 6.06161 0.013809 0.145725 0.693474 0.03640 0.00000 6.10097 0.022722 0.000000 0.363325 3.69817 0.00000 3.83328 -0.148135 0.000000 0.203475 2.81354 4.93793 3.91900 -0.005578 0.036837 0.272140 2.81354 11.11767 3.91900 -0.005578 -0.036837 0.272140 8.99858 12.04680 5.00024 0.049090 0.169414 1.081360 8.99858 4.00880 5.00024 0.049090 -0.169414 1.081360 2.41669 4.01311 0.13038 -0.698144 -0.030766 1.707460 2.41669 12.04249 0.13038 -0.698144 0.030766 1.707460 -0.00065 8.02780 0.16506 0.465930 0.000000 1.773705 4.82800 0.00000 0.16113 -0.071894 0.000000 1.522084 5.98963 12.03374 9.78243 0.975907 0.180928 -1.316411 5.98963 4.02186 9.78243 0.975907 -0.180928 -1.316411 8.60242 13.36719 8.06454 -7.047223 -7.817492 -3.878924 8.60242 2.68841 8.06454 -7.047223 7.817492 -3.878924 3.61088 10.63892 8.01914 6.275779 5.944310 -3.937940 3.61088 5.41668 8.01914 6.275779 -5.944310 -3.937940 9.41999 5.14295 1.96116 13.792813 17.424904 4.213424 9.41999 10.91265 1.96116 13.792813 -17.424904 4.213424 4.90262 2.78913 2.01906 -31.394000 -3.069173 5.721026 4.90262 13.26647 2.01906 -31.394000 3.069173 5.721026 1.47909 8.02780 5.78301 0.089299 0.000000 -0.522789 7.68798 8.02780 7.11571 0.001167 0.000000 -0.072388 2.76707 14.26992 6.29342 -0.126954 -0.009096 -0.616956 2.76707 1.78568 6.29342 -0.126954 0.009096 -0.616956 6.92318 0.00000 4.13814 0.006357 0.000000 -0.879577 0.71573 0.00000 2.82833 -0.119835 0.000000 -0.404592 5.63204 6.24243 3.65479 -0.034318 -0.077096 -0.087154 5.63204 9.81317 3.65479 -0.034318 0.077096 -0.087154 4.60258 11.97352 8.60869 -2.884388 -2.089702 -1.239561 4.60258 4.08208 8.60869 -2.884388 2.089702 -1.239561 9.26896 12.18820 8.51901 0.940351 -1.038097 0.430905 9.26896 3.86740 8.51901 0.940351 1.038097 0.430905 6.96584 13.09687 8.51361 3.091890 1.153048 -0.650361 6.96584 2.95873 8.51361 3.091890 -1.153048 -0.650361 8.97435 14.57573 8.51090 2.633719 7.374356 2.617364 8.97435 1.47987 8.51090 2.633719 -7.374356 2.617364 4.25126 9.52437 8.55788 1.808174 -3.966126 1.763323 4.25126 6.53123 8.55788 1.808174 3.966126 1.763323 2.33488 10.97320 8.37828 -5.436553 0.663029 1.216768 2.33488 5.08240 8.37828 -5.436553 -0.663029 1.216768 8.49147 13.37103 6.49573 0.318509 0.419624 1.354662 8.49147 2.68457 6.49573 0.318509 -0.419624 1.354662 3.87772 10.74851 6.49917 -0.482463 -0.484389 1.588627 3.87772 5.30709 6.49917 -0.482463 0.484389 1.588627 1.72816 8.02780 9.03670 1.037063 0.000000 -0.891993 1.89707 8.02780 0.65943 -1.900635 0.000000 3.010819 7.52676 10.78016 5.70367 -0.306599 -0.261642 -0.696579 7.52676 5.27544 5.70367 -0.306599 0.261642 -0.696579 2.00653 13.87362 9.23780 -2.151676 1.128820 1.154879 2.00653 2.18198 9.23780 -2.151676 -1.128820 1.154879 6.84024 10.27530 9.40440 -1.106476 -1.766711 -1.203394 6.84024 5.78030 9.40440 -1.106476 1.766711 -1.203394 0.81468 11.01596 6.00690 0.667885 0.586576 1.407281 0.81468 5.03964 6.00690 0.667885 -0.586576 1.407281 2.88013 8.02780 3.12181 0.403800 0.000000 0.001913 3.79792 3.89722 1.35563 3.688042 -1.789975 1.549609 3.79792 12.15838 1.35563 3.688042 1.789975 1.549609 8.76076 4.20280 1.44601 -9.784139 -13.566057 -6.802531 8.76076 11.85280 1.44601 -9.784139 13.566057 -6.802531 1.42353 5.10696 1.44260 -3.265353 -0.249051 0.475530 1.42353 10.94864 1.44260 -3.265353 0.249051 0.475530 9.02871 6.66634 1.38238 -0.292537 -3.134800 0.696024 9.02871 9.38926 1.38238 -0.292537 3.134800 0.696024 4.11985 1.37666 1.32651 1.345184 2.065773 0.549262 4.11985 14.67894 1.32651 1.345184 -2.065773 0.549262 6.02338 2.91591 1.57937 25.251130 2.813801 -8.967876 6.02338 13.13969 1.57937 25.251130 -2.813801 -8.967876 9.50508 5.38009 3.40897 -0.665173 -0.660025 -0.106949 9.50508 10.67551 3.40897 -0.665173 0.660025 -0.106949 4.50889 2.68793 3.41221 1.130235 0.217556 0.040487 4.50889 13.36767 3.41221 1.130235 -0.217556 0.040487 6.66479 0.00000 0.88063 -1.138486 0.000000 2.700916 6.48940 0.00000 9.25588 1.991060 0.000000 -1.856554 0.87304 2.75133 4.23741 0.625425 0.454697 0.719839 0.87304 13.30427 4.23741 0.625425 -0.454697 0.719839 6.41361 5.86570 0.71583 -0.395345 -0.254873 -1.401057 6.41361 10.18990 0.71583 -0.395345 0.254873 -1.401057 1.56958 2.23446 0.56214 -0.066054 -0.856999 0.771906 1.56958 13.82114 0.56214 -0.066054 0.856999 0.771906 7.58381 2.98764 3.93823 -0.642700 0.862738 -1.787126 7.58381 13.06796 3.93823 -0.642700 -0.862738 -1.787126 5.51388 0.00000 6.78595 -1.000485 0.000000 1.650285 1.65283 8.02780 8.04736 -0.073352 0.000000 0.828525 0.83554 8.02780 9.35710 -1.225497 0.000000 0.245985 2.19473 8.02780 1.76030 -0.325707 0.000000 -1.398950 2.71434 8.02780 0.24497 2.888427 0.000000 -1.615429 6.84838 10.47993 5.00473 0.298885 0.132206 0.483006 6.84838 5.57567 5.00473 0.298885 -0.132206 0.483006 7.68614 9.96716 6.25062 0.042128 0.013907 0.079302 7.68614 6.08844 6.25062 0.042128 -0.013907 0.079302 2.46083 13.83352 8.40499 0.794538 -0.223183 -1.200906 2.46083 2.22208 8.40499 0.794538 0.223183 -1.200906 1.11005 14.30170 8.98377 1.729011 -0.747007 0.691480 1.11005 1.75390 8.98377 1.729011 0.747007 0.691480 7.61490 10.22203 8.78631 -0.364718 0.237277 0.579081 7.61490 5.83357 8.78631 -0.364718 -0.237277 0.579081 6.08761 9.70512 8.91269 1.356197 1.267972 1.201436 6.08761 6.35048 8.91269 1.356197 -1.267972 1.201436 0.91435 10.04214 5.94766 0.023196 -0.336994 -0.006237 0.91435 6.01346 5.94766 0.023196 0.336994 -0.006237 1.20863 11.22988 6.93927 -0.602845 -0.185421 -1.215944 1.20863 4.82572 6.93927 -0.602845 0.185421 -1.215944 2.48508 8.02780 4.06310 -0.158539 0.000000 -0.450077 3.88035 8.02780 3.21722 -0.769094 0.000000 -0.266798 6.74109 0.00000 1.95250 -0.260773 0.000000 -1.740613 7.55613 0.00000 0.59755 1.983346 0.000000 -0.714164 6.21873 0.00000 8.27511 0.297111 0.000000 1.141806 5.68102 0.00000 9.70694 -2.474889 0.000000 1.281098 1.55820 2.44963 4.96784 -0.386162 0.189791 -0.335928 1.55820 13.60597 4.96784 -0.386162 -0.189791 -0.335928 0.71516 1.94627 3.71733 -0.154496 -0.565283 -0.306549 0.71516 14.10933 3.71733 -0.154496 0.565283 -0.306549 5.94548 5.80949 1.55340 -0.618996 0.032633 0.834727 5.94548 10.24611 1.55340 -0.618996 -0.032633 0.834727 7.25086 6.25911 0.97996 0.694974 0.389499 0.120636 7.25086 9.79649 0.97996 0.694974 -0.389499 0.120636 0.78614 2.19259 1.18127 0.695283 0.041363 -0.642031 0.78614 13.86301 1.18127 0.695283 -0.041363 -0.642031 2.29032 1.68676 1.05218 -0.321469 0.669079 -0.543885 2.29032 14.36884 1.05218 -0.321469 -0.669079 -0.543885 7.48876 2.01760 4.01820 0.033459 -0.545198 0.196237 7.48876 14.03800 4.01820 0.033459 0.545198 0.196237 7.19490 3.20302 3.02902 0.846590 -0.187149 1.436320 7.19490 12.85258 3.02902 0.846590 0.187149 1.436320 5.89818 0.00000 5.92254 0.514210 0.000000 -1.603300 4.52832 0.00000 6.74324 0.296040 0.000000 -0.104716 ----------------------------------------------------------------------------------- total drift: -0.154559 0.000000 -0.213574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -646.1954528322 eV energy without entropy= -646.1456398855 energy(sigma->0) = -646.17054636 d Force =-0.1391400E+02[-0.418E+02, 0.140E+02] d Energy =-0.1177544E+02-0.214E+01 d Force = 0.5646225E+03[ 0.446E+03, 0.683E+03] d Ewald = 0.5653453E+03-0.723E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 11.775443 1 .order 13.914003 -13.989259 41.817266 (g-gl).g = 0.140E+02 g.g = 0.140E+02 gl.gl = 0.000E+00 g(Force) = 0.140E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.29885 (harmonic = 0.25067) maximal distance =0.06526324 next E = -660.118342 (d E = -2.14745) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1215197E+02 (-0.9726315E+02) number of electron 559.9999948 magnetization augmentation part 34.4868552 magnetization free energy = -0.648711652837E+03 energy without entropy= -0.648660682009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4855254E+01 (-0.8910516E+01) number of electron 559.9999953 magnetization augmentation part 35.0450855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 0.7089 free energy = -0.653566907011E+03 energy without entropy= -0.653566907011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2323043E+01 (-0.7305400E+00) number of electron 559.9999955 magnetization augmentation part 34.3962305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 0.9752 0.9752 free energy = -0.651243863585E+03 energy without entropy= -0.651222557393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8804042E+00 (-0.3518691E+01) number of electron 559.9999952 magnetization augmentation part 34.9791963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 1.7008 1.2629 0.4315 free energy = -0.652124267751E+03 energy without entropy= -0.652124267740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2686603E+00 (-0.8493403E+00) number of electron 559.9999946 magnetization augmentation part 34.4853704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8742 1.6066 1.3107 0.4060 0.1735 free energy = -0.651855607467E+03 energy without entropy= -0.651834935479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2945440E+00 (-0.8114207E-01) number of electron 559.9999950 magnetization augmentation part 34.5138210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 1.7888 1.2284 0.3637 0.3637 0.1721 free energy = -0.651561063508E+03 energy without entropy= -0.651553130966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2219119E+00 (-0.8189065E+00) number of electron 559.9999945 magnetization augmentation part 34.5582060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9158 2.3392 1.0930 0.7478 0.7478 0.4447 0.1225 free energy = -0.651782975420E+03 energy without entropy= -0.651768732315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2003582E+00 (-0.2106482E+00) number of electron 559.9999946 magnetization augmentation part 34.6175740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 2.3438 1.0991 0.9495 0.9495 0.5277 0.5277 0.1265 free energy = -0.651983333624E+03 energy without entropy= -0.651939848305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2307162E-01 (-0.1647825E+00) number of electron 559.9999946 magnetization augmentation part 34.5671280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9305 2.4130 1.1179 1.1179 1.0384 0.5849 0.5849 0.4608 0.1260 free energy = -0.651960262004E+03 energy without entropy= -0.651921442833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9852376E-01 (-0.1958940E+00) number of electron 559.9999952 magnetization augmentation part 34.8279381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8892 2.4175 1.1090 1.1090 1.0162 0.6953 0.6953 0.4172 0.4172 0.1260 free energy = -0.651861738246E+03 energy without entropy= -0.651844071732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3414285E+00 (-0.4311367E+00) number of electron 559.9999945 magnetization augmentation part 34.4707468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8577 2.4583 1.1557 1.1557 1.0240 0.7422 0.7422 0.4338 0.4338 0.1259 0.3052 free energy = -0.651520309716E+03 energy without entropy= -0.651502514675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1191710E+00 (-0.1005185E-01) number of electron 559.9999945 magnetization augmentation part 34.4702877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 2.4364 1.2909 1.2909 1.0545 0.7554 0.7554 0.6052 0.6052 0.4082 0.4082 0.1259 free energy = -0.651401138733E+03 energy without entropy= -0.651382123242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1216009E+00 (-0.1333596E+00) number of electron 559.9999951 magnetization augmentation part 34.7401844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 2.4332 1.6261 1.6261 1.0770 0.7857 0.7857 0.6440 0.6440 0.1259 0.4775 0.3991 0.3991 free energy = -0.651279537866E+03 energy without entropy= -0.651235967071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.2883523E+00 (-0.1498889E-01) number of electron 559.9999950 magnetization augmentation part 34.6208512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8955 2.4322 1.8020 1.8020 1.0683 0.7709 0.7709 0.6695 0.6695 0.4616 0.3943 0.3943 0.1259 0.2795 free energy = -0.650991185525E+03 energy without entropy= -0.650935906045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1398702E+00 (-0.6716193E-02) number of electron 559.9999949 magnetization augmentation part 34.5895108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 2.4616 2.0596 2.0596 1.0519 0.8173 0.8173 0.7134 0.7134 0.5521 0.5521 0.4513 0.4052 0.4052 0.1259 free energy = -0.650851315284E+03 energy without entropy= -0.650797576719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1356179E+00 (-0.1215418E-01) number of electron 559.9999950 magnetization augmentation part 34.6638495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 2.5807 2.4149 2.4149 1.2822 1.2822 0.9904 0.7507 0.7507 0.6765 0.5817 0.4698 0.4698 0.4129 0.4129 0.1259 free energy = -0.650715697353E+03 energy without entropy= -0.650662008180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1759420E+00 (-0.4260511E-01) number of electron 559.9999952 magnetization augmentation part 34.6120021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 2.5813 2.4097 2.4097 1.2828 1.2828 0.9906 0.7503 0.7503 0.6792 0.5807 0.4698 0.4698 0.4130 0.4130 0.1259 0.0106 free energy = -0.650539755305E+03 energy without entropy= -0.650478658539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2481913E-02 (-0.2336117E-02) number of electron 559.9999952 magnetization augmentation part 34.6291749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 2.5913 2.4057 2.4057 1.2896 1.2896 0.9755 0.7503 0.7503 0.7021 0.5745 0.4688 0.4688 0.4123 0.4123 0.1259 0.1205 0.0832 free energy = -0.650537273392E+03 energy without entropy= -0.650477501320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6243258E-02 (-0.1385133E-03) number of electron 559.9999952 magnetization augmentation part 34.6384488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9063 2.5877 2.4134 2.4134 1.2839 1.2839 0.9731 0.7517 0.7517 0.6877 0.5783 0.4682 0.4682 0.4130 0.4130 0.1259 0.3313 0.1842 0.1842 free energy = -0.650543516651E+03 energy without entropy= -0.650484609121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9569143E-02 (-0.2010575E-03) number of electron 559.9999952 magnetization augmentation part 34.6621821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 2.5911 2.4136 2.4136 1.2863 1.2863 0.9722 0.7525 0.7525 0.4174 0.6815 0.5817 0.4671 0.4671 0.4131 0.4131 0.1259 0.2116 0.2116 0.1341 free energy = -0.650553085794E+03 energy without entropy= -0.650497275498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3212535E-04 (-0.9359913E-05) number of electron 559.9999952 magnetization augmentation part 34.6621821 magnetization free energy = -0.650553053669E+03 energy without entropy= -0.650497235548E+03 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----------------------------------------------------------------------------------- total drift: -0.347521 0.000000 0.391255 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -660.1706762187 eV energy without entropy= -660.1148580984 energy(sigma->0) = -660.14276716 d Force = 0.1474005E+02[ 0.160E+00, 0.293E+02] d Energy = 0.1397522E+02 0.765E+00 d Force =-0.3713794E+03[-0.430E+03,-0.313E+03] d Ewald =-0.3716635E+03 0.284E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8913304E+00 (-0.4790560E+02) number of electron 559.9999941 magnetization augmentation part 34.7367494 magnetization free energy = -0.651444416193E+03 energy without entropy= -0.651444416193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1117841E+01 (-0.2447829E+01) number of electron 559.9999947 magnetization augmentation part 34.4061350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7529 0.7529 free energy = -0.652562256949E+03 energy without entropy= -0.652538773417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5849546E+00 (-0.4662298E+01) number of electron 559.9999939 magnetization augmentation part 34.8740737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 1.1458 0.4171 free energy = -0.653147211550E+03 energy without entropy= -0.653147211550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7943238E+00 (-0.1319874E+00) number of electron 559.9999940 magnetization augmentation part 34.6852418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 0.5422 0.8914 1.8538 free energy = -0.652352887724E+03 energy without entropy= -0.652352868968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3461804E+00 (-0.5013354E+00) number of electron 559.9999945 magnetization augmentation part 34.2520366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 1.8441 0.8903 0.5425 0.0773 free energy = -0.652006707368E+03 energy without entropy= -0.651969532972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1858387E+00 (-0.1438270E+00) number of electron 559.9999941 magnetization augmentation part 34.3275407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 1.8463 0.8987 0.5400 0.1300 0.1300 free energy = -0.651820868649E+03 energy without entropy= -0.651758620943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4659334E-01 (-0.1080588E+00) number of electron 559.9999943 magnetization augmentation part 34.4807304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6925 2.0274 0.8807 0.5061 0.3570 0.2842 0.0998 free energy = -0.651774275310E+03 energy without entropy= -0.651720434156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2908943E-01 (-0.2500243E-01) number of electron 559.9999943 magnetization augmentation part 34.5182855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.2332 0.8591 0.6823 0.6823 0.5066 0.1806 0.1066 free energy = -0.651745185884E+03 energy without entropy= -0.651689683222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7924129E-02 (-0.1835326E-01) number of electron 559.9999943 magnetization augmentation part 34.4601606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8266 2.4023 1.0710 1.0710 0.9222 0.4226 0.4226 0.1957 0.1055 free energy = -0.651737261755E+03 energy without entropy= -0.651680478951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5589559E-01 (-0.7336986E-01) number of electron 559.9999940 magnetization augmentation part 34.6648025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 2.3797 1.1930 1.1930 0.6897 0.6897 0.4433 0.2868 0.2019 0.1054 free energy = -0.651793157348E+03 energy without entropy= -0.651774683537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5686855E-01 (-0.3136677E-02) number of electron 559.9999941 magnetization augmentation part 34.5821514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7966 2.3827 1.2835 1.2835 0.6972 0.6972 0.5005 0.5005 0.3141 0.2012 0.1054 free energy = -0.651736288795E+03 energy without entropy= -0.651689761170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1757759E-02 (-0.7598454E-02) number of electron 559.9999942 magnetization augmentation part 34.4925373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 2.4019 1.3414 1.3414 0.7756 0.7756 0.5080 0.5080 0.4995 0.3320 0.2007 0.1054 free energy = -0.651734531036E+03 energy without entropy= -0.651678855775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1142704E-02 (-0.3462779E-02) number of electron 559.9999941 magnetization augmentation part 34.5687122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8603 2.2796 2.2796 1.1212 0.8507 0.8507 0.7161 0.7161 0.4265 0.4265 0.3512 0.2006 0.1054 free energy = -0.651733388332E+03 energy without entropy= -0.651684855257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7718064E-03 (-0.5194154E-03) number of electron 559.9999942 magnetization augmentation part 34.5496058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8866 2.4055 2.4055 1.2755 0.9697 0.9697 0.6984 0.6984 0.5758 0.4350 0.4350 0.3516 0.2006 0.1054 free energy = -0.651734160139E+03 energy without entropy= -0.651682506991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2538312E-02 (-0.6453676E-03) number of electron 559.9999942 magnetization augmentation part 34.5203918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 2.4633 2.4633 1.1970 1.1970 0.8861 0.7887 0.7887 0.5358 0.5358 0.4363 0.4363 0.3467 0.2006 0.1054 free energy = -0.651736698451E+03 energy without entropy= -0.651682721417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5483515E-03 (-0.2842091E-03) number of electron 559.9999942 magnetization augmentation part 34.5414623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9524 2.7184 2.7184 1.4823 1.4823 0.8146 0.8146 0.8038 0.8038 0.5603 0.5603 0.4365 0.4365 0.3474 0.2006 0.1054 free energy = -0.651736150100E+03 energy without entropy= -0.651683903765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1540671E-02 (-0.2437898E-03) number of electron 559.9999942 magnetization augmentation part 34.5601112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0124 3.6088 2.5284 1.9418 1.2538 0.9786 0.9786 0.7738 0.7738 0.7117 0.5514 0.5514 0.4456 0.4456 0.1054 0.2006 0.3481 free energy = -0.651737690771E+03 energy without entropy= -0.651687871721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2828922E-03 (-0.9830851E-04) number of electron 559.9999942 magnetization augmentation part 34.5474207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 3.8592 2.6427 1.8434 1.2863 1.2863 0.9918 0.9918 0.8070 0.8070 0.6796 0.5585 0.5585 0.4447 0.4447 0.1054 0.3480 0.2006 free energy = -0.651737973663E+03 energy without entropy= -0.651686474717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4542471E-03 (-0.1214997E-04) number of electron 559.9999942 magnetization augmentation part 34.5478836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1014 4.4683 2.5690 1.8614 1.8614 1.0444 1.0444 1.0909 1.0122 0.7859 0.7859 0.6319 0.5629 0.5629 0.4449 0.4449 0.1054 0.2006 0.3480 free energy = -0.651738427910E+03 energy without entropy= -0.651687049178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2809225E-03 (-0.7636527E-05) number of electron 559.9999942 magnetization augmentation part 34.5452995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 5.2520 2.7787 2.1136 2.1136 1.3585 1.0632 1.0632 0.7978 0.7978 0.9028 0.9028 0.6572 0.5596 0.5596 0.4448 0.4448 0.1054 0.2006 0.3480 free energy = -0.651738708832E+03 energy without entropy= -0.651687039576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2062503E-03 (-0.4344093E-05) number of electron 559.9999942 magnetization augmentation part 34.5444215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 5.4384 2.7944 2.1918 1.8060 1.5417 1.0547 1.0547 0.9856 0.9856 0.7927 0.7927 0.7933 0.6426 0.5629 0.5629 0.4449 0.4449 0.1054 0.2006 0.3480 free energy = -0.651738915083E+03 energy without entropy= -0.651687137437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3086701E-04 (-0.1794371E-05) number of electron 559.9999942 magnetization augmentation part 34.5444215 magnetization free energy = -0.651738945950E+03 energy without entropy= -0.651687280330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7087 2 -37.3608 3 -37.4198 4 -37.4198 5 -37.7502 6 -38.5089 7 -38.3255 8 -38.3255 9 -41.7787 10 -41.7787 11 -45.2599 12 -45.2599 13 -45.2315 14 -45.1189 15 -42.7620 16 -42.7620 17 -96.5292 18 -96.5292 19 -96.2804 20 -96.2804 21 -99.0249 22 -99.0249 23 -98.8925 24 -98.8925 25 -96.4394 26 -95.7291 27 -95.6366 28 -95.6366 29 -97.0765 30 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-2.1818 1.59465 281 -2.1551 1.06273 282 -1.8090 0.00000 283 -1.7960 0.00000 284 -1.3134 0.00000 285 0.6609 0.00000 286 0.7727 0.00000 287 0.8620 0.00000 288 0.8749 0.00000 289 0.9029 0.00000 290 1.0401 0.00000 291 1.2995 0.00000 292 1.4376 0.00000 293 1.4884 0.00000 294 1.8119 0.00000 295 1.8506 0.00000 296 1.9314 0.00000 297 1.9336 0.00000 298 2.2984 0.00000 299 2.3380 0.00000 300 2.5322 0.00000 301 2.6465 0.00000 302 2.7111 0.00000 303 2.8607 0.00000 304 2.9434 0.00000 305 2.9839 0.00000 306 2.9951 0.00000 307 3.0250 0.00000 308 3.0831 0.00000 309 3.1797 0.00000 310 3.2465 0.00000 311 3.2987 0.00000 312 3.3601 0.00000 313 3.3875 0.00000 314 3.3899 0.00000 315 3.4298 0.00000 316 3.4911 0.00000 317 3.5119 0.00000 318 3.5444 0.00000 319 3.6188 0.00000 320 3.6655 0.00000 321 3.7345 0.00000 322 3.7435 0.00000 323 3.7941 0.00000 324 3.8064 0.00000 325 3.8689 0.00000 326 3.8698 0.00000 327 3.8767 0.00000 328 3.9251 0.00000 329 3.9387 0.00000 330 3.9501 0.00000 331 3.9595 0.00000 332 4.0117 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-.722E+02 -.887E+02 0.554E-16 0.719E+02 0.828E+01 0.000E+00 0.125E+00 -.833E-03 0.183E-14 0.399E-02 ----------------------------------------------------------------------------------------------- 0.156E+02 0.235E-10 0.194E+03 -.114E-11 0.144E-13 -.631E-11 -.155E+02 0.000E+00 -.195E+03 0.393E-01 0.118E-11 0.122E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35404 8.02780 3.89578 -0.180811 0.000000 0.290693 4.69542 8.02780 6.16955 -0.073416 0.000000 0.399799 5.59183 12.96242 6.07230 0.052058 -0.079844 0.430779 5.59183 3.09318 6.07230 0.052058 0.079844 0.430779 0.03554 0.00000 6.11337 -0.060204 0.000000 0.472706 3.69600 0.00000 3.84160 -0.092236 0.000000 0.348041 2.81432 4.93852 3.92841 0.029847 0.064488 0.527319 2.81432 11.11708 3.92841 0.029847 -0.064488 0.527319 8.99788 12.05190 5.02053 -0.155902 0.299699 0.629199 8.99788 4.00370 5.02053 -0.155902 -0.299699 0.629199 2.40418 4.00962 0.20364 -0.932725 0.016573 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0.000000 -0.413053 5.62960 6.24226 3.65411 -0.130233 -0.000797 -0.107930 5.62960 9.81334 3.65411 -0.130233 0.000797 -0.107930 4.56901 11.93595 8.60032 -2.276739 -1.245929 -1.179987 4.56901 4.11965 8.60032 -2.276739 1.245929 -1.179987 9.27352 12.16595 8.52612 -0.091908 -0.034722 -0.087266 9.27352 3.88965 8.52612 -0.091908 0.034722 -0.087266 7.00794 13.10192 8.51197 2.103447 0.900404 -0.755430 7.00794 2.95368 8.51197 2.103447 -0.900404 -0.755430 8.99235 14.61523 8.52562 0.332921 0.631665 0.136123 8.99235 1.44037 8.52562 0.332921 -0.631665 0.136123 4.27037 9.49697 8.57294 0.307255 -0.345304 0.095180 4.27037 6.55863 8.57294 0.307255 0.345304 0.095180 2.31858 10.96930 8.37091 -2.456254 0.210666 0.451285 2.31858 5.08630 8.37091 -2.456254 -0.210666 0.451285 8.48433 13.37076 6.50083 -0.092279 0.169431 1.026793 8.48433 2.68484 6.50083 -0.092279 -0.169431 1.026793 3.87633 10.75214 6.51205 -0.018728 0.002957 0.663518 3.87633 5.30346 6.51205 -0.018728 -0.002957 0.663518 1.69204 8.02780 9.01281 4.063794 0.000000 1.209238 1.88514 8.02780 0.68735 1.041336 0.000000 0.935599 7.52536 10.77678 5.69480 -0.015217 -0.244263 -0.261624 7.52536 5.27882 5.69480 -0.015217 0.244263 -0.261624 1.98785 13.89548 9.23709 0.315517 0.042166 1.454814 1.98785 2.16012 9.23709 0.315517 -0.042166 1.454814 6.82474 10.25919 9.39715 -0.164731 -0.746365 -0.506638 6.82474 5.79641 9.39715 -0.164731 0.746365 -0.506638 0.82243 11.02053 6.02012 0.270747 0.132640 0.405216 0.82243 5.03507 6.02012 0.270747 -0.132640 0.405216 2.88067 8.02780 3.11803 0.101392 0.000000 -0.086766 3.83661 3.86228 1.36457 1.207907 -0.548953 0.733593 3.83661 12.19332 1.36457 1.207907 0.548953 0.733593 8.70365 4.11981 1.40869 1.773614 2.144613 0.924958 8.70365 11.93579 1.40869 1.773614 -2.144613 0.924958 1.38109 5.10815 1.43997 -0.880237 0.526225 0.293803 1.38109 10.94745 1.43997 -0.880237 -0.526225 0.293803 9.03924 6.63624 1.37840 0.207819 -1.477297 0.542410 9.03924 9.41936 1.37840 0.207819 1.477297 0.542410 4.13447 1.40408 1.32146 -0.190240 1.626888 0.496337 4.13447 14.65152 1.32146 -0.190240 -1.626888 0.496337 6.13954 2.92395 1.54771 -2.399149 -0.299619 0.718453 6.13954 13.13165 1.54771 -2.399149 0.299619 0.718453 9.50486 5.38058 3.40451 0.203884 0.340403 0.387917 9.50486 10.67502 3.40451 0.203884 -0.340403 0.387917 4.51260 2.68862 3.41105 -0.522494 0.028516 0.839562 4.51260 13.36698 3.41105 -0.522494 -0.028516 0.839562 6.65289 0.00000 0.90491 0.885744 0.000000 0.761421 6.50119 0.00000 9.24565 -0.061318 0.000000 0.334809 0.87993 2.75679 4.24166 0.452500 0.026978 0.264848 0.87993 13.29881 4.24166 0.452500 -0.026978 0.264848 6.40360 5.86878 0.69725 -0.091118 0.360281 -0.601653 6.40360 10.18682 0.69725 -0.091118 -0.360281 -0.601653 1.57085 2.22945 0.56269 0.447945 -0.573187 0.398798 1.57085 13.82615 0.56269 0.447945 0.573187 0.398798 7.57562 2.99627 3.91498 0.310245 -0.170913 0.675060 7.57562 13.05933 3.91498 0.310245 0.170913 0.675060 5.50605 0.00000 6.79364 -0.179879 0.000000 0.666117 1.65432 8.02780 8.08281 -0.258287 0.000000 -2.274067 0.85198 8.02780 9.34386 -4.080980 0.000000 1.299726 2.18825 8.02780 1.74133 -0.108316 0.000000 -0.798677 2.74234 8.02780 0.22863 -0.082182 0.000000 -0.074371 6.85010 10.48098 5.00942 0.054224 0.043876 0.180195 6.85010 5.57462 5.00942 0.054224 -0.043876 0.180195 7.68721 9.96774 6.25173 0.005451 0.061066 0.013472 7.68721 6.08786 6.25173 0.005451 -0.061066 0.013472 2.45952 13.83013 8.40683 0.547833 -0.217027 -0.899919 2.45952 2.22547 8.40683 0.547833 0.217027 -0.899919 1.13429 14.28607 8.99490 -0.616251 0.213254 -0.004490 1.13429 1.76953 8.99490 -0.616251 -0.213254 -0.004490 7.60975 10.22820 8.79568 -0.251782 0.118237 0.466531 7.60975 5.82740 8.79568 -0.251782 -0.118237 0.466531 6.09862 9.71927 8.92680 0.284465 0.375453 0.512867 6.09862 6.33633 8.92680 0.284465 -0.375453 0.512867 0.91476 10.04035 5.94791 0.015617 -0.048129 0.077119 0.91476 6.01525 5.94791 0.015617 0.048129 0.077119 1.20336 11.22950 6.93004 -0.195669 -0.063251 -0.321144 1.20336 4.82610 6.93004 -0.195669 0.063251 -0.321144 2.48344 8.02780 4.05644 -0.188165 0.000000 -0.287640 3.87298 8.02780 3.21498 -0.404925 0.000000 -0.204793 6.73627 0.00000 1.92960 -0.124658 0.000000 -0.652334 7.57554 0.00000 0.59159 -0.196703 0.000000 0.027500 6.22272 0.00000 8.29386 0.120737 0.000000 0.218227 5.65621 0.00000 9.71602 -0.334097 0.000000 0.107848 1.55526 2.45125 4.96700 -0.282686 0.138553 -0.230916 1.55526 13.60435 4.96700 -0.282686 -0.138553 -0.230916 0.71263 1.94139 3.71531 -0.117465 -0.047417 0.003487 0.71263 14.11421 3.71531 -0.117465 0.047417 0.003487 5.94548 5.81081 1.55597 -0.269373 -0.073226 0.276311 5.94548 10.24479 1.55597 -0.269373 0.073226 0.276311 7.25127 6.25782 0.98225 -0.017679 -0.135519 -0.162031 7.25127 9.79778 0.98225 -0.017679 0.135519 -0.162031 0.79555 2.19458 1.17207 -0.005911 0.102332 -0.254262 0.79555 13.86102 1.17207 -0.005911 -0.102332 -0.254262 2.28699 1.69432 1.04904 -0.378999 0.341531 -0.450470 2.28699 14.36128 1.04904 -0.378999 -0.341531 -0.450470 7.48965 2.01319 4.02144 0.017365 0.227896 -0.030420 7.48965 14.04241 4.02144 0.017365 -0.227896 -0.030420 7.20491 3.20208 3.04407 -0.191129 0.131865 -0.757719 7.20491 12.85352 3.04407 -0.191129 -0.131865 -0.757719 5.89943 0.00000 5.91213 0.164442 0.000000 -0.717893 4.53092 0.00000 6.74075 -0.143330 0.000000 -0.119033 ----------------------------------------------------------------------------------- total drift: 0.107403 0.000000 0.106892 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -661.4587178601 eV energy without entropy= -661.4070522401 energy(sigma->0) = -661.43288505 d Force = 0.1584949E+01[-0.172E+01, 0.489E+01] d Energy = 0.1288042E+01 0.297E+00 d Force = 0.4949007E+03[ 0.483E+03, 0.507E+03] d Ewald = 0.4944015E+03 0.499E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.288042 1 .order -1.584949 -4.885621 1.715722 (g-gl).g = 0.601E+01 g.g = 0.578E+01 gl.gl = 0.140E+02 g(Force) = 0.578E+01 g(Stress)= 0.000E+00 ortho =-0.228E+00 gamma = 0.42953 trial = 0.85977 opt step = 0.58595 (harmonic = 0.63631) maximal distance =0.11039142 next E = -661.741519 (d E = -1.57084) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3963032E+00 (-0.5056478E+01) number of electron 559.9999961 magnetization augmentation part 34.3279554 magnetization free energy = -0.652135218324E+03 energy without entropy= -0.652107328620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.9917705E+00 (-0.3007957E+01) number of electron 559.9999957 magnetization augmentation part 34.8414387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6149 0.6149 free energy = -0.653126988871E+03 energy without entropy= -0.653126988871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9094198E+00 (-0.1515724E+00) number of electron 559.9999959 magnetization augmentation part 34.5054819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5764 0.5764 0.5764 free energy = -0.652217569029E+03 energy without entropy= -0.652164364533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1378521E-01 (-0.1447681E+00) number of electron 559.9999958 magnetization augmentation part 34.7315475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7366 0.9642 0.9642 0.2815 free energy = -0.652203783822E+03 energy without entropy= -0.652202843057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6976607E-01 (-0.4868166E+00) number of electron 559.9999959 magnetization augmentation part 34.3225631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5685 0.9372 0.9372 0.3147 0.0851 free energy = -0.652273549895E+03 energy without entropy= -0.652251824554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1802520E+00 (-0.6270551E-01) number of electron 559.9999957 magnetization augmentation part 34.3244934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4865 0.9272 0.9272 0.2993 0.1393 0.1393 free energy = -0.652093297850E+03 energy without entropy= -0.652043613339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5200377E-01 (-0.8486240E-01) number of electron 559.9999959 magnetization augmentation part 34.4271328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5028 1.0136 0.8520 0.3785 0.3785 0.2901 0.1038 free energy = -0.652041294083E+03 energy without entropy= -0.651997242690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3494094E-01 (-0.6563624E-01) number of electron 559.9999958 magnetization augmentation part 34.6314724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5878 1.3617 0.8091 0.8091 0.3844 0.3230 0.3230 0.1041 free energy = -0.652006353146E+03 energy without entropy= -0.651964770299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1267493E-01 (-0.5108395E-02) number of electron 559.9999959 magnetization augmentation part 34.5235855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 1.8730 1.0242 1.0242 0.4402 0.4402 0.3155 0.3155 0.1039 free energy = -0.651993678217E+03 energy without entropy= -0.651939463114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1262555E-02 (-0.4968246E-02) number of electron 559.9999958 magnetization augmentation part 34.6181327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.0669 1.0570 1.0570 0.5982 0.5982 0.4813 0.3045 0.3045 0.1039 free energy = -0.651992415663E+03 energy without entropy= -0.651946876787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6017547E-02 (-0.6362386E-03) number of electron 559.9999959 magnetization augmentation part 34.5561539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7325 1.8555 1.3126 1.3126 0.6720 0.6720 0.3905 0.3905 0.3076 0.3076 0.1039 free energy = -0.651986398115E+03 energy without entropy= -0.651929947960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3061344E-03 (-0.2585698E-02) number of electron 559.9999958 magnetization augmentation part 34.5803097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.1289 1.3199 1.3199 0.7826 0.7826 0.1039 0.3076 0.3076 0.4235 0.4235 0.3999 free energy = -0.651986091981E+03 energy without entropy= -0.651933255116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1509935E-02 (-0.6236774E-03) number of electron 559.9999958 magnetization augmentation part 34.5369369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7762 2.0510 1.4371 1.4371 0.8201 0.8201 0.7926 0.4604 0.4604 0.3076 0.3076 0.1039 0.3162 free energy = -0.651984582046E+03 energy without entropy= -0.651925366659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1406270E-03 (-0.1620273E-03) number of electron 559.9999958 magnetization augmentation part 34.5516112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 2.2700 1.4148 1.4148 1.0043 1.0043 0.8090 0.8090 0.1039 0.3076 0.3076 0.4763 0.4763 0.3284 free energy = -0.651984441419E+03 energy without entropy= -0.651926667066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1327801E-03 (-0.8316472E-04) number of electron 559.9999958 magnetization augmentation part 34.5462155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8745 2.5378 1.5938 1.5938 1.2143 0.9393 0.9393 0.7202 0.7202 0.1039 0.3076 0.3076 0.4688 0.4688 0.3276 free energy = -0.651984574199E+03 energy without entropy= -0.651926584539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.5380998E-04 (-0.7250338E-04) number of electron 559.9999958 magnetization augmentation part 34.5462155 magnetization free energy = -0.651984628009E+03 energy without entropy= -0.651927220602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5692 2 -37.3485 3 -37.4126 4 -37.4126 5 -37.7139 6 -38.3950 7 -38.1924 8 -38.1924 9 -41.7132 10 -41.7132 11 -45.2703 12 -45.2703 13 -45.2858 14 -45.1653 15 -43.2909 16 -43.2909 17 -96.5375 18 -96.5375 19 -96.3462 20 -96.3462 21 -98.8156 22 -98.8156 23 -98.6934 24 -98.6934 25 -96.3660 26 -95.7247 27 -95.5984 28 -95.5984 29 -96.9979 30 -96.7937 31 -96.0530 32 -96.0530 33 -76.0805 34 -76.0805 35 -75.9872 36 -75.9872 37 -76.3654 38 -76.3654 39 -76.1216 40 -76.1216 41 -76.0117 42 -76.0117 43 -76.0982 44 -76.0982 45 -76.3891 46 -76.3891 47 -75.9850 48 -75.9850 49 -75.9042 50 -79.9030 51 -77.6396 52 -77.6396 53 -75.8579 54 -75.8579 55 -78.1776 56 -78.1776 57 -77.4498 58 -77.4498 59 -78.5803 60 -78.6573 61 -78.6573 62 -77.7526 63 -77.7526 64 -78.6111 65 -78.6111 66 -78.7428 67 -78.7428 68 -78.5989 69 -78.5989 70 -77.8291 71 -77.8291 72 -78.5981 73 -78.5981 74 -78.3442 75 -78.3442 76 -79.9654 77 -75.8567 78 -77.9479 79 -77.9479 80 -76.6265 81 -76.6265 82 -80.0614 83 -80.0614 84 -78.0584 85 -78.0584 86 -77.3641 87 -40.2207 88 -40.8037 89 -41.8382 90 -44.0342 91 -40.8649 92 -40.8649 93 -41.0410 94 -41.0410 95 -39.7640 96 -39.7640 97 -39.4950 98 -39.4950 99 -41.6259 100 -41.6259 101 -40.9770 102 -40.9770 103 -41.0268 104 -41.0268 105 -40.3468 106 -40.3468 107 -41.5246 108 -41.9302 109 -42.6168 110 -43.8726 111 -39.3420 112 -40.3241 113 -40.6705 114 -40.6705 115 -41.6746 116 -41.6746 117 -40.4873 118 -40.4873 119 -40.8472 120 -40.8472 121 -43.4121 122 -43.4121 123 -43.0158 124 -43.0158 125 -41.5682 126 -41.5682 127 -41.5744 128 -41.5744 129 -41.3736 130 -41.0794 E-fermi : -2.2064 XC(G=0): -4.3120 alpha+bet : -3.3226 Fermi energy: -2.2064447981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.2854 2.00000 2 -31.1308 2.00000 3 -30.9207 2.00000 4 -30.9206 2.00000 5 -30.4283 2.00000 6 -30.1410 2.00000 7 -30.1409 2.00000 8 -30.0822 2.00000 9 -26.8985 2.00000 10 -26.8907 2.00000 11 -26.8207 2.00000 12 -26.8159 2.00000 13 -24.7655 2.00000 14 -24.7604 2.00000 15 -24.7210 2.00000 16 -24.7174 2.00000 17 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0.972E-03 0.659E-02 0.162E+02 0.119E+02 0.124E+03 -.194E+02 -.139E+02 -.132E+03 0.316E+01 0.190E+01 0.747E+01 0.353E-04 -.972E-03 0.659E-02 -.258E+02 -.354E-13 0.246E+02 0.295E+02 -.366E-14 -.325E+02 -.361E+01 0.000E+00 0.735E+01 -.164E-02 -.492E-13 0.421E-02 0.801E+02 -.354E-14 -.720E+02 -.885E+02 0.200E-14 0.717E+02 0.823E+01 0.000E+00 0.158E+00 -.229E-02 -.320E-13 0.447E-02 ----------------------------------------------------------------------------------------------- 0.214E+02 0.752E-10 0.173E+03 0.101E-11 -.229E-12 0.455E-12 -.214E+02 0.000E+00 -.177E+03 -.142E+00 0.137E-11 0.361E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.35632 8.02780 3.89259 -0.153665 0.000000 0.252350 4.69726 8.02780 6.16351 -0.076792 0.000000 0.366467 5.59118 12.96309 6.06861 0.057850 -0.068043 0.373509 5.59118 3.09251 6.06861 0.057850 0.068043 0.373509 0.03632 0.00000 6.10420 -0.056599 0.000000 0.476358 3.69683 0.00000 3.83468 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5.08448 8.37684 -1.734998 -0.120507 0.266393 8.49420 13.37256 6.50716 -0.229037 0.091587 0.674638 8.49420 2.68304 6.50716 -0.229037 -0.091587 0.674638 3.87288 10.74483 6.51433 0.034134 0.116340 0.478472 3.87288 5.31077 6.51433 0.034134 -0.116340 0.478472 1.70623 8.02780 9.01601 2.640521 0.000000 0.818911 1.88789 8.02780 0.69844 0.657406 0.000000 0.690187 7.52391 10.77705 5.69687 -0.002147 -0.181391 -0.234579 7.52391 5.27855 5.69687 -0.002147 0.181391 -0.234579 1.98508 13.88755 9.23716 0.175280 0.148637 1.067978 1.98508 2.16805 9.23716 0.175280 -0.148637 1.067978 6.82734 10.25653 9.39075 -0.228658 -0.522225 -0.298771 6.82734 5.79907 9.39075 -0.228658 0.522225 -0.298771 0.82132 11.02031 6.02109 0.232387 0.117392 0.317249 0.82132 5.03529 6.02109 0.232387 -0.117392 0.317249 2.88350 8.02780 3.12408 0.063231 0.000000 -0.164111 3.84076 3.86489 1.37638 0.873971 -0.540907 0.385025 3.84076 12.19071 1.37638 0.873971 0.540907 0.385025 8.70971 4.13883 1.42040 1.087954 1.120120 0.442011 8.70971 11.91677 1.42040 1.087954 -1.120120 0.442011 1.37685 5.10560 1.45225 -0.684712 0.366592 0.014958 1.37685 10.95000 1.45225 -0.684712 -0.366592 0.014958 9.03070 6.62908 1.39213 0.320802 -0.977941 0.154405 9.03070 9.42652 1.39213 0.320802 0.977941 0.154405 4.14109 1.41106 1.33916 -0.098032 1.118792 0.099342 4.14109 14.64454 1.33916 -0.098032 -1.118792 0.099342 6.12278 2.92855 1.55490 -1.229930 -0.259389 0.349885 6.12278 13.12705 1.55490 -1.229930 0.259389 0.349885 9.49887 5.37390 3.41049 0.181999 0.292123 0.155024 9.49887 10.68170 3.41049 0.181999 -0.292123 0.155024 4.51866 2.68957 3.41606 -0.410108 0.015912 0.466001 4.51866 13.36603 3.41606 -0.410108 -0.015912 0.466001 6.65593 0.00000 0.91128 0.500773 0.000000 0.565405 6.50186 0.00000 9.23906 -0.004573 0.000000 0.257610 0.88003 2.75447 4.24545 0.347480 0.058273 0.156565 0.88003 13.30113 4.24545 0.347480 -0.058273 0.156565 6.41137 5.86239 0.70490 -0.212694 0.336522 -0.579732 6.41137 10.19321 0.70490 -0.212694 -0.336522 -0.579732 1.57095 2.22616 0.56993 0.321919 -0.374857 0.214701 1.57095 13.82944 0.56993 0.321919 0.374857 0.214701 7.57756 2.99488 3.92069 0.154902 -0.065417 0.285999 7.57756 13.06072 3.92069 0.154902 0.065417 0.285999 5.50724 0.00000 6.79817 -0.178683 0.000000 0.427072 1.65542 8.02780 8.06938 -0.229088 0.000000 -1.318516 0.84596 8.02780 9.35234 -2.692114 0.000000 0.743286 2.18715 8.02780 1.73435 -0.105090 0.000000 -0.595734 2.73579 8.02780 0.23175 0.130111 0.000000 -0.154334 6.85148 10.48129 5.00939 0.032142 0.030894 0.146687 6.85148 5.57431 5.00939 0.032142 -0.030894 0.146687 7.68626 9.96785 6.25102 0.021357 0.037952 0.026818 7.68626 6.08775 6.25102 0.021357 -0.037952 0.026818 2.46458 13.83160 8.40171 0.347042 -0.174310 -0.604285 2.46458 2.22400 8.40171 0.347042 0.174310 -0.604285 1.12935 14.29253 8.99127 -0.318366 0.041620 0.065469 1.12935 1.76307 8.99127 -0.318366 -0.041620 0.065469 7.61139 10.22447 8.79045 -0.208966 0.146968 0.420669 7.61139 5.83113 8.79045 -0.208966 -0.146968 0.420669 6.10279 9.71924 8.92470 0.209431 0.318826 0.439692 6.10279 6.33636 8.92470 0.209431 -0.318826 0.439692 0.91450 10.04037 5.94717 0.016971 -0.051460 0.067690 0.91450 6.01523 5.94717 0.016971 0.051460 0.067690 1.20346 11.22829 6.92704 -0.163446 -0.038059 -0.225275 1.20346 4.82731 6.92704 -0.163446 0.038059 -0.225275 2.48531 8.02780 4.05722 -0.164371 0.000000 -0.219902 3.87325 8.02780 3.21500 -0.312350 0.000000 -0.146151 6.73795 0.00000 1.93030 -0.127468 0.000000 -0.557263 7.57236 0.00000 0.59058 -0.022182 0.000000 0.008132 6.22197 0.00000 8.28423 0.110152 0.000000 0.337961 5.66315 0.00000 9.71718 -0.407183 0.000000 0.099566 1.55316 2.45194 4.96316 -0.194263 0.098729 -0.126527 1.55316 13.60366 4.96316 -0.194263 -0.098729 -0.126527 0.71411 1.94169 3.71470 -0.107098 -0.056134 0.003171 0.71411 14.11391 3.71470 -0.107098 0.056134 0.003171 5.93978 5.80994 1.56021 -0.118320 -0.033276 0.156075 5.93978 10.24566 1.56021 -0.118320 0.033276 0.156075 7.25744 6.26302 0.98093 -0.076120 -0.155336 -0.081475 7.25744 9.79258 0.98093 -0.076120 0.155336 -0.081475 0.79268 2.19255 1.17572 0.067360 0.104108 -0.247950 0.79268 13.86305 1.17572 0.067360 -0.104108 -0.247950 2.28566 1.69428 1.04672 -0.265665 0.272552 -0.296210 2.28566 14.36132 1.04672 -0.265665 -0.272552 -0.296210 7.48915 2.01332 4.01991 0.021858 0.131449 0.012842 7.48915 14.04228 4.01991 0.021858 -0.131449 0.012842 7.20287 3.20084 3.04353 -0.060279 0.096241 -0.433927 7.20287 12.85476 3.04353 -0.060279 -0.096241 -0.433927 5.90177 0.00000 5.91122 0.085364 0.000000 -0.505760 4.53059 0.00000 6.74230 -0.078000 0.000000 -0.108293 ----------------------------------------------------------------------------------- total drift: -0.166533 0.000000 -0.069052 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -661.6736603810 eV energy without entropy= -661.6162529739 energy(sigma->0) = -661.64495668 d Force = 0.2209314E+00[-0.105E+00, 0.546E+00] d Energy = 0.2149425E+00 0.599E-02 d Force =-0.1548681E+03[-0.156E+03,-0.154E+03] d Ewald =-0.1548509E+03-0.172E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1405099E+01 (-0.1542326E+02) number of electron 559.9999939 magnetization augmentation part 34.7366646 magnetization free energy = -0.653389673050E+03 energy without entropy= -0.653369497164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1064937E+01 (-0.1502904E+01) number of electron 559.9999951 magnetization augmentation part 34.0818905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3299 0.3299 free energy = -0.654454609625E+03 energy without entropy= -0.654378214216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2323664E+00 (-0.3996194E+01) number of electron 559.9999938 magnetization augmentation part 34.7823025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5411 0.8604 0.2218 free energy = -0.654222243249E+03 energy without entropy= -0.654221995913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2336483E+00 (-0.8875127E-01) number of electron 559.9999941 magnetization augmentation part 34.4740707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4487 0.8531 0.2465 0.2465 free energy = -0.653988594906E+03 energy without entropy= -0.653938211157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1912846E-01 (-0.2997563E+00) number of electron 559.9999938 magnetization augmentation part 34.7344471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8116 1.6931 1.1490 0.2378 0.1663 free energy = -0.653969466442E+03 energy without entropy= -0.653969329478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2365107E+00 (-0.7367535E-01) number of electron 559.9999941 magnetization augmentation part 34.4692366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7427 1.7813 1.1641 0.3447 0.2552 0.1684 free energy = -0.653732955730E+03 energy without entropy= -0.653681496956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2096822E-01 (-0.7381069E-01) number of electron 559.9999939 magnetization augmentation part 34.6284685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8256 2.3160 1.1022 0.8405 0.1649 0.2554 0.2747 free energy = -0.653711987510E+03 energy without entropy= -0.653670576657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1039089E-01 (-0.2512230E-01) number of electron 559.9999942 magnetization augmentation part 34.4855478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 2.4093 1.2126 0.8678 0.8678 0.1651 0.2632 0.2632 free energy = -0.653722378402E+03 energy without entropy= -0.653670967706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2546576E-01 (-0.1442142E+00) number of electron 559.9999938 magnetization augmentation part 34.7201584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8102 2.4199 0.9435 0.9435 0.7475 0.7475 0.1649 0.2576 0.2576 free energy = -0.653747844162E+03 energy without entropy= -0.653744536563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5137366E-01 (-0.1285288E-02) number of electron 559.9999939 magnetization augmentation part 34.6828562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7991 2.4479 1.0400 1.0400 0.7507 0.6135 0.6135 0.1649 0.2604 0.2604 free energy = -0.653696470506E+03 energy without entropy= -0.653675272769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2356044E-01 (-0.9182141E-03) number of electron 559.9999939 magnetization augmentation part 34.6272954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7826 2.4299 1.0940 1.0940 0.7336 0.7336 0.5283 0.5283 0.1649 0.2595 0.2595 free energy = -0.653672910065E+03 energy without entropy= -0.653634040408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3647214E-04 (-0.3269419E-03) number of electron 559.9999939 magnetization augmentation part 34.6384067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8630 2.5737 1.1473 1.1473 0.8962 0.8962 0.8400 0.6539 0.6539 0.1649 0.2598 0.2598 free energy = -0.653672946537E+03 energy without entropy= -0.653636715859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7640905E-02 (-0.7029896E-03) number of electron 559.9999940 magnetization augmentation part 34.5321877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 2.5856 1.3080 1.3080 0.8405 0.8405 0.8729 0.8729 0.1649 0.2599 0.2599 0.5431 0.5431 free energy = -0.653665305632E+03 energy without entropy= -0.653612036708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2735967E-02 (-0.5094086E-03) number of electron 559.9999940 magnetization augmentation part 34.5604992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 2.7180 1.7343 1.7343 1.0163 1.0163 0.8387 0.8387 0.7590 0.5567 0.5567 0.1649 0.2598 0.2598 free energy = -0.653662569665E+03 energy without entropy= -0.653611451532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4035471E-03 (-0.1500961E-02) number of electron 559.9999940 magnetization augmentation part 34.5728373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9320 2.6720 1.7096 1.7096 1.0865 1.0865 0.8423 0.8423 0.1649 0.2598 0.2598 0.5807 0.5807 0.6263 0.6263 free energy = -0.653662973213E+03 energy without entropy= -0.653612860626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1029400E-03 (-0.1563096E-03) number of electron 559.9999940 magnetization augmentation part 34.5670924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 2.6066 1.8162 1.8162 1.0523 1.0523 0.8970 0.8970 0.6347 0.6347 0.6060 0.6060 0.1649 0.2598 0.2598 0.4749 free energy = -0.653663076153E+03 energy without entropy= -0.653612325137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1362989E-03 (-0.1298631E-03) number of electron 559.9999940 magnetization augmentation part 34.5599439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9796 2.4183 1.9576 1.9576 1.3948 1.3948 0.8279 0.8279 0.9140 0.7430 0.7430 0.1649 0.2598 0.2598 0.5917 0.5917 0.6263 free energy = -0.653663212451E+03 energy without entropy= -0.653611815563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2105086E-03 (-0.3369692E-04) number of electron 559.9999940 magnetization augmentation part 34.5615568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0038 2.4455 2.4455 1.8505 1.4822 1.4822 0.8527 0.8527 0.1649 0.2598 0.2598 0.8266 0.7799 0.7799 0.6818 0.6818 0.6093 0.6093 free energy = -0.653663422960E+03 energy without entropy= -0.653612188036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1268780E-03 (-0.1419675E-04) number of electron 559.9999940 magnetization augmentation part 34.5737106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 2.6326 2.6326 1.7553 1.4508 1.4508 0.8502 0.8502 0.9214 0.9214 0.8426 0.8426 0.1649 0.2598 0.2598 0.6075 0.6075 0.6083 0.6083 free energy = -0.653663549838E+03 energy without entropy= -0.653613702160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1302950E-03 (-0.9946104E-05) number of electron 559.9999940 magnetization augmentation part 34.5690425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 2.6934 2.6934 2.3624 1.3847 1.3847 0.8485 0.8485 0.9784 0.9784 0.8837 0.8837 0.1649 0.2598 0.2598 0.7798 0.6126 0.6126 0.6090 0.6090 free energy = -0.653663680133E+03 energy without entropy= -0.653613322700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1683008E-03 (-0.5945450E-05) number of electron 559.9999940 magnetization augmentation part 34.5695174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 3.8001 2.5704 1.9304 1.9304 1.4621 1.4621 0.8467 0.8467 0.9360 0.9360 0.8165 0.8165 0.1649 0.2598 0.2598 0.7612 0.6127 0.6127 0.6203 0.6203 free energy = -0.653663848434E+03 energy without entropy= -0.653613591197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1157686E-03 (-0.1756481E-04) number of electron 559.9999940 magnetization augmentation part 34.5743260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 4.4979 2.4359 2.3294 2.3294 1.4058 1.4058 0.8452 0.8452 0.9249 0.9249 0.1649 0.2598 0.2598 0.8582 0.8582 0.7890 0.7890 0.6167 0.6167 0.6188 0.6188 free energy = -0.653663964202E+03 energy without entropy= -0.653614257441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3316509E-04 (-0.2628276E-05) number of electron 559.9999940 magnetization augmentation part 34.5743260 magnetization free energy = -0.653663997368E+03 energy without entropy= -0.653613980546E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.6995 2 -37.4347 3 -37.5467 4 -37.5467 5 -37.6861 6 -38.4770 7 -38.3121 8 -38.3121 9 -41.7697 10 -41.7697 11 -45.2197 12 -45.2197 13 -45.1719 14 -45.1078 15 -42.9325 16 -42.9325 17 -96.5017 18 -96.5017 19 -96.4027 20 -96.4027 21 -99.1197 22 -99.1197 23 -98.9561 24 -98.9561 25 -96.4620 26 -95.7900 27 -95.6350 28 -95.6350 29 -97.1021 30 -96.9429 31 -96.1950 32 -96.1950 33 -76.4525 34 -76.4525 35 -75.8377 36 -75.8377 37 -76.5426 38 -76.5426 39 -75.7627 40 -75.7627 41 -75.9920 42 -75.9920 43 -75.7343 44 -75.7343 45 -76.4460 46 -76.4460 47 -76.1132 48 -76.1132 49 -75.9459 50 -80.0960 51 -77.7754 52 -77.7754 53 -75.7196 54 -75.7196 55 -78.2798 56 -78.2798 57 -77.4542 58 -77.4542 59 -78.7030 60 -79.1348 61 -79.1348 62 -78.2302 63 -78.2302 64 -79.0851 65 -79.0851 66 -79.1299 67 -79.1299 68 -78.9804 69 -78.9804 70 -78.1857 71 -78.1857 72 -78.4854 73 -78.4854 74 -78.1821 75 -78.1821 76 -80.3225 77 -75.5936 78 -78.0073 79 -78.0073 80 -76.8835 81 -76.8835 82 -80.3953 83 -80.3953 84 -78.1736 85 -78.1736 86 -77.3653 87 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0.00000 316 3.5319 0.00000 317 3.6174 0.00000 318 3.6180 0.00000 319 3.6739 0.00000 320 3.7355 0.00000 321 3.7848 0.00000 322 3.7911 0.00000 323 3.8320 0.00000 324 3.8445 0.00000 325 3.8721 0.00000 326 3.8955 0.00000 327 3.9197 0.00000 328 3.9206 0.00000 329 3.9603 0.00000 330 3.9767 0.00000 331 4.0209 0.00000 332 4.0424 0.00000 333 4.0445 0.00000 334 4.0924 0.00000 335 4.1783 0.00000 336 4.2026 0.00000 337 4.2608 0.00000 338 4.2701 0.00000 339 4.2709 0.00000 340 4.3373 0.00000 341 4.3386 0.00000 342 4.3727 0.00000 343 4.4293 0.00000 344 4.4881 0.00000 345 4.5282 0.00000 346 4.5322 0.00000 347 4.5405 0.00000 348 4.5657 0.00000 349 4.5878 0.00000 350 4.6385 0.00000 351 4.7072 0.00000 352 4.7303 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.4153 2.00000 2 -31.2133 2.00000 3 -31.0400 2.00000 4 -31.0399 2.00000 5 -30.4005 2.00000 6 -30.2758 2.00000 7 -30.2757 2.00000 8 -30.1682 2.00000 9 -27.2076 2.00000 10 -27.1982 2.00000 11 -27.0673 2.00000 12 -27.0609 2.00000 13 -24.9526 2.00000 14 -24.9484 2.00000 15 -24.8622 2.00000 16 -24.6129 2.00000 17 -24.6092 2.00000 18 -24.5979 2.00000 19 -24.5946 2.00000 20 -24.5145 2.00000 21 -23.4101 2.00000 22 -23.4018 2.00000 23 -23.3310 2.00000 24 -23.2893 2.00000 25 -23.2161 2.00000 26 -23.1860 2.00000 27 -23.0767 2.00000 28 -23.0270 2.00000 29 -23.0176 2.00000 30 -22.9736 2.00000 31 -22.9503 2.00000 32 -22.8425 2.00000 33 -22.8388 2.00000 34 -22.8312 2.00000 35 -22.8137 2.00000 36 -22.7873 2.00000 37 -22.7245 2.00000 38 -22.5438 2.00000 39 -22.5393 2.00000 40 -22.4058 2.00000 41 -22.4024 2.00000 42 -22.1008 2.00000 43 -22.0463 2.00000 44 -22.0421 2.00000 45 -21.6573 2.00000 46 -21.6519 2.00000 47 -20.7269 2.00000 48 -20.7235 2.00000 49 -20.6376 2.00000 50 -20.6252 2.00000 51 -20.6115 2.00000 52 -20.5816 2.00000 53 -20.5800 2.00000 54 -20.5206 2.00000 55 -20.4919 2.00000 56 -20.4880 2.00000 57 -20.4749 2.00000 58 -20.3470 2.00000 59 -20.3392 2.00000 60 -20.3084 2.00000 61 -20.2176 2.00000 62 -20.2074 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10.17708 0.68217 -0.204748 -0.302266 -0.098573 1.57702 2.22388 0.56316 0.062890 -0.263500 0.136819 1.57702 13.83172 0.56316 0.062890 0.263500 0.136819 7.57762 2.99572 3.91760 0.128806 0.069622 0.124765 7.57762 13.05988 3.91760 0.128806 -0.069622 0.124765 5.50200 0.00000 6.79957 0.221828 0.000000 -0.070971 1.64935 8.02780 8.06419 -0.040750 0.000000 -0.452514 0.80308 8.02780 9.35391 0.629604 0.000000 -0.347953 2.18679 8.02780 1.73338 0.071563 0.000000 -0.538722 2.74819 8.02780 0.22407 -0.129483 0.000000 0.003240 6.85002 10.48141 5.01226 -0.068052 -0.027535 0.017759 6.85002 5.57419 5.01226 -0.068052 0.027535 0.017759 7.68810 9.96841 6.25261 0.006547 0.053738 -0.011944 7.68810 6.08719 6.25261 0.006547 -0.053738 -0.011944 2.46364 13.82602 8.39777 -0.064539 -0.129778 0.202138 2.46364 2.22958 8.39777 -0.064539 0.129778 0.202138 1.13065 14.28358 8.99801 -0.478220 0.085908 0.093573 1.13065 1.77202 8.99801 -0.478220 -0.085908 0.093573 7.60488 10.23294 8.80646 0.045834 0.017677 0.222086 7.60488 5.82266 8.80646 0.045834 -0.017677 0.222086 6.10055 9.72544 8.93635 -0.175021 -0.115472 0.159772 6.10055 6.33016 8.93635 -0.175021 0.115472 0.159772 0.91522 10.03935 5.94958 0.007975 0.120401 0.099743 0.91522 6.01625 5.94958 0.007975 -0.120401 0.099743 1.20015 11.22937 6.92722 0.081365 -0.006815 0.211048 1.20015 4.82623 6.92722 0.081365 0.006815 0.211048 2.47931 8.02780 4.05180 -0.146360 0.000000 -0.368303 3.86681 8.02780 3.21215 -0.198891 0.000000 -0.184774 6.73296 0.00000 1.91849 0.059762 0.000000 0.055160 7.57672 0.00000 0.59225 -0.007292 0.000000 0.002938 6.22523 0.00000 8.30528 0.142454 0.000000 0.144514 5.64483 0.00000 9.71735 -0.053487 0.000000 -0.011550 1.55258 2.45281 4.96652 -0.137791 0.076563 -0.127789 1.55258 13.60279 4.96652 -0.137791 -0.076563 -0.127789 0.70981 1.94015 3.71568 -0.054320 0.125624 0.141874 0.70981 14.11545 3.71568 -0.054320 -0.125624 0.141874 5.94609 5.81061 1.55683 -0.143135 -0.044438 -0.108544 5.94609 10.24499 1.55683 -0.143135 0.044438 -0.108544 7.24667 6.25218 0.98134 -0.042333 -0.112853 -0.253024 7.24667 9.80342 0.98134 -0.042333 0.112853 -0.253024 0.79831 2.19762 1.16542 -0.050867 -0.009136 -0.170839 0.79831 13.85798 1.16542 -0.050867 0.009136 -0.170839 2.28254 1.69960 1.04451 -0.077700 0.023071 -0.180090 2.28254 14.35600 1.04451 -0.077700 -0.023071 -0.180090 7.49032 2.01567 4.02246 -0.015606 0.091268 -0.025553 7.49032 14.03993 4.02246 -0.015606 -0.091268 -0.025553 7.20478 3.20457 3.03596 0.007759 0.006548 -0.170653 7.20478 12.85103 3.03596 0.007759 -0.006548 -0.170653 5.89988 0.00000 5.90282 -0.111233 0.000000 -0.053881 4.52958 0.00000 6.73788 -0.267209 0.000000 -0.105389 ----------------------------------------------------------------------------------- total drift: 0.110445 0.000000 -0.068000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.3937029761 eV energy without entropy= -663.3436861542 energy(sigma->0) = -663.36869457 d Force = 0.1733841E+01[ 0.532E+00, 0.294E+01] d Energy = 0.1720043E+01 0.138E-01 d Force = 0.2067090E+03[ 0.204E+03, 0.210E+03] d Ewald = 0.2065508E+03 0.158E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.720043 1 .order -1.733841 -2.935218 -0.532465 (g-gl).g = 0.597E+01 g.g = 0.694E+01 gl.gl = 0.578E+01 g(Force) = 0.694E+01 g(Stress)= 0.000E+00 ortho = 0.382E+00 gamma = 1.03212 trial = 0.40011 opt step = 0.49270 (harmonic = 0.48877) maximal distance =0.13179515 next E = -663.455145 (d E = -1.78148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4023026E-01 (-0.8204745E+00) number of electron 559.9999940 magnetization augmentation part 34.6357261 magnetization free energy = -0.653704194460E+03 energy without entropy= -0.653666037592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4181225E+00 (-0.5050315E+00) number of electron 559.9999946 magnetization augmentation part 34.3030807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1475 0.1475 free energy = -0.654122316978E+03 energy without entropy= -0.654106858008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3983724E+00 (-0.2508577E+00) number of electron 559.9999940 magnetization augmentation part 34.5522045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5113 0.8917 0.1308 free energy = -0.653723944550E+03 energy without entropy= -0.653671346133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4609837E-01 (-0.5948983E-01) number of electron 559.9999940 magnetization augmentation part 34.7053691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5272 1.1895 0.1440 0.2481 free energy = -0.653770042920E+03 energy without entropy= -0.653752040410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5181226E-01 (-0.5148776E-02) number of electron 559.9999941 magnetization augmentation part 34.5876196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6924 1.5241 0.8135 0.1429 0.2889 free energy = -0.653718230657E+03 energy without entropy= -0.653671290842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1449538E-02 (-0.6833978E-02) number of electron 559.9999941 magnetization augmentation part 34.5734708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6983 1.8172 0.8229 0.1430 0.3290 0.3793 free energy = -0.653719680195E+03 energy without entropy= -0.653670478503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1971543E-02 (-0.1710372E-02) number of electron 559.9999941 magnetization augmentation part 34.5649193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7879 2.1851 0.9702 0.5637 0.5637 0.1430 0.3014 free energy = -0.653717708652E+03 energy without entropy= -0.653667935418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2497028E-04 (-0.2285561E-03) number of electron 559.9999941 magnetization augmentation part 34.5729609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7912 2.3344 0.9847 0.6513 0.6513 0.1430 0.3036 0.4699 free energy = -0.653717733622E+03 energy without entropy= -0.653668818404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.8325760E-04 (-0.3189223E-04) number of electron 559.9999941 magnetization augmentation part 34.5729609 magnetization free energy = -0.653717816880E+03 energy without entropy= -0.653668802466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7215 2 -37.4534 3 -37.5756 4 -37.5756 5 -37.6744 6 -38.4874 7 -38.3328 8 -38.3328 9 -41.7770 10 -41.7770 11 -45.1986 12 -45.1986 13 -45.1330 14 -45.0851 15 -42.8633 16 -42.8633 17 -96.5002 18 -96.5002 19 -96.4230 20 -96.4230 21 -99.1778 22 -99.1778 23 -99.0048 24 -99.0048 25 -96.4817 26 -95.8017 27 -95.6408 28 -95.6408 29 -97.1179 30 -96.9676 31 -96.2200 32 -96.2200 33 -76.5520 34 -76.5520 35 -75.8094 36 -75.8094 37 -76.6065 38 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120 -41.1723 121 -43.8223 122 -43.8223 123 -43.5061 124 -43.5061 125 -41.7064 126 -41.7064 127 -41.7148 128 -41.7148 129 -41.2535 130 -41.1431 E-fermi : -2.0254 XC(G=0): -4.2510 alpha+bet : -3.3226 Fermi energy: -2.0254155405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.4371 2.00000 2 -31.2239 2.00000 3 -31.0606 2.00000 4 -31.0605 2.00000 5 -30.3889 2.00000 6 -30.3048 2.00000 7 -30.3047 2.00000 8 -30.1869 2.00000 9 -27.2824 2.00000 10 -27.2728 2.00000 11 -27.1323 2.00000 12 -27.1257 2.00000 13 -25.0317 2.00000 14 -25.0275 2.00000 15 -24.9468 2.00000 16 -24.6142 2.00000 17 -24.6110 2.00000 18 -24.5929 2.00000 19 -24.5896 2.00000 20 -24.5422 2.00000 21 -23.5188 2.00000 22 -23.5148 2.00000 23 -23.4453 2.00000 24 -23.3877 2.00000 25 -23.3066 2.00000 26 -23.2918 2.00000 27 -23.0951 2.00000 28 -23.0403 2.00000 29 -23.0064 2.00000 30 -22.9954 2.00000 31 -22.9866 2.00000 32 -22.8902 2.00000 33 -22.8865 2.00000 34 -22.8217 2.00000 35 -22.8107 2.00000 36 -22.7806 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0.277E-13 0.347E-02 ----------------------------------------------------------------------------------------------- 0.285E+02 0.412E-10 0.167E+03 -.696E-12 0.589E-12 0.128E-12 -.283E+02 0.000E+00 -.169E+03 0.336E-02 0.494E-11 0.235E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34843 8.02780 3.90451 -0.138236 0.000000 0.283566 4.69202 8.02780 6.18343 -0.081843 0.000000 0.370412 5.59376 12.96024 6.08435 0.031415 0.019294 0.235088 5.59376 3.09536 6.08435 0.031415 -0.019294 0.235088 0.03353 0.00000 6.13256 -0.078349 0.000000 0.552418 3.69348 0.00000 3.85576 -0.067149 0.000000 0.323952 2.81531 4.94030 3.94572 0.003455 0.020601 0.504768 2.81531 11.11530 3.94572 0.003455 -0.020601 0.504768 8.99427 12.06026 5.04512 -0.011714 0.145716 0.382981 8.99427 3.99534 5.04512 -0.011714 -0.145716 0.382981 2.37868 4.00858 0.28363 -0.664538 -0.001947 0.256679 2.37868 12.04702 0.28363 -0.664538 0.001947 0.256679 0.00579 8.02780 0.31823 0.503261 0.000000 0.073108 4.85139 0.00000 0.31175 0.238974 0.000000 0.472067 6.03071 12.03454 9.61011 0.673026 -0.087353 -0.040339 6.03071 4.02106 9.61011 0.673026 0.087353 -0.040339 8.50178 13.30954 8.04967 0.466788 0.866795 0.550031 8.50178 2.74606 8.04967 0.466788 -0.866795 0.550031 3.71767 10.73721 8.00418 -1.537508 0.372870 0.739469 3.71767 5.31839 8.00418 -1.537508 -0.372870 0.739469 9.52469 5.24096 1.90527 -0.338551 -0.003150 1.172084 9.52469 10.81464 1.90527 -0.338551 0.003150 1.172084 4.72714 2.77226 1.94346 0.533582 -1.107778 1.493069 4.72714 13.28334 1.94346 0.533582 1.107778 1.493069 1.48288 8.02780 5.75507 0.074374 0.000000 -0.555891 7.69173 8.02780 7.11434 0.038062 0.000000 -0.112276 2.76799 14.27045 6.26407 -0.014049 -0.033847 -0.364936 2.76799 1.78515 6.26407 -0.014049 0.033847 -0.364936 6.92198 0.00000 4.10009 -0.057072 0.000000 -0.536256 0.71447 0.00000 2.80119 0.011749 0.000000 -0.420094 5.62436 6.24252 3.65276 -0.114497 -0.000372 -0.143207 5.62436 9.81308 3.65276 -0.114497 0.000372 -0.143207 4.53681 11.91963 8.59537 -1.359497 -0.292289 -0.857476 4.53681 4.13597 8.59537 -1.359497 0.292289 -0.857476 9.26676 12.15290 8.52884 -0.404814 0.076452 -0.288134 9.26676 3.90270 8.52884 -0.404814 -0.076452 -0.288134 7.03730 13.11005 8.51230 0.984291 0.852326 -0.827077 7.03730 2.94555 8.51230 0.984291 -0.852326 -0.827077 8.99934 14.63189 8.53123 -0.410842 -1.397264 -0.596916 8.99934 1.42371 8.53123 -0.410842 1.397264 -0.596916 4.28954 9.49110 8.58005 0.302351 0.403065 -0.245306 4.28954 6.56450 8.58005 0.302351 -0.403065 -0.245306 2.28194 10.97060 8.37217 1.407743 -0.386057 -0.406201 2.28194 5.08500 8.37217 1.407743 0.386057 -0.406201 8.47042 13.37140 6.51145 -0.240729 -0.008330 0.537962 8.47042 2.68420 6.51145 -0.240729 0.008330 0.537962 3.88010 10.76116 6.52148 0.422918 0.093065 -0.069098 3.88010 5.29444 6.52148 0.422918 -0.093065 -0.069098 1.74265 8.02780 9.02953 -1.450509 0.000000 0.984879 1.89840 8.02780 0.69426 0.959202 0.000000 0.550338 7.52655 10.77224 5.68746 0.114855 -0.164332 0.022816 7.52655 5.28336 5.68746 0.114855 0.164332 0.022816 1.99439 13.90581 9.26241 0.807435 0.030955 -0.015923 1.99439 2.14979 9.26241 0.807435 -0.030955 -0.015923 6.81708 10.24906 9.39554 0.143045 -0.158477 0.091528 6.81708 5.80654 9.39554 0.143045 0.158477 0.091528 0.82890 11.02351 6.02684 -0.013959 -0.128855 -0.221784 0.82890 5.03209 6.02684 -0.013959 0.128855 -0.221784 2.87976 8.02780 3.10895 -0.145779 0.000000 0.077923 3.85383 3.84718 1.36359 0.793091 0.216701 0.080909 3.85383 12.20842 1.36359 0.793091 -0.216701 0.080909 8.72431 4.13013 1.40915 0.645034 0.622706 -0.035937 8.72431 11.92547 1.40915 0.645034 -0.622706 -0.035937 1.36844 5.11905 1.42980 -0.427847 0.447982 0.070453 1.36844 10.93655 1.42980 -0.427847 -0.447982 0.070453 9.05420 6.61914 1.37030 -0.232086 -1.482888 0.288834 9.05420 9.43646 1.37030 -0.232086 1.482888 0.288834 4.12647 1.42469 1.30864 -0.170210 1.264147 0.224304 4.12647 14.63091 1.30864 -0.170210 -1.264147 0.224304 6.12468 2.91384 1.54986 -0.877936 -0.202833 -0.070604 6.12468 13.14176 1.54986 -0.877936 0.202833 -0.070604 9.51432 5.39324 3.40307 0.114763 -0.079332 -1.510006 9.51432 10.66236 3.40307 0.114763 0.079332 -1.510006 4.49766 2.68818 3.41783 0.012527 0.076575 -1.890136 4.49766 13.36742 3.41783 0.012527 -0.076575 -1.890136 6.66219 0.00000 0.91290 0.740177 0.000000 0.129072 6.50051 0.00000 9.25741 -0.477787 0.000000 0.659609 0.88810 2.76015 4.24213 0.163171 -0.143270 -0.029112 0.88810 13.29545 4.24213 0.163171 0.143270 -0.029112 6.39189 5.88225 0.67691 -0.198586 0.294477 0.010237 6.39189 10.17335 0.67691 -0.198586 -0.294477 0.010237 1.57842 2.22335 0.56159 -0.001559 -0.238449 0.126715 1.57842 13.83225 0.56159 -0.001559 0.238449 0.126715 7.57763 2.99591 3.91689 0.123581 0.104086 0.094401 7.57763 13.05969 3.91689 0.123581 -0.104086 0.094401 5.50078 0.00000 6.79990 0.307080 0.000000 -0.179773 1.64794 8.02780 8.06299 0.008182 0.000000 -0.261587 0.79316 8.02780 9.35427 1.213827 0.000000 -0.506345 2.18670 8.02780 1.73315 0.113241 0.000000 -0.529757 2.75106 8.02780 0.22230 -0.188876 0.000000 0.038561 6.84968 10.48144 5.01292 -0.092634 -0.041534 -0.014611 6.84968 5.57416 5.01292 -0.092634 0.041534 -0.014611 7.68853 9.96855 6.25298 0.003292 0.057956 -0.022963 7.68853 6.08705 6.25298 0.003292 -0.057956 -0.022963 2.46343 13.82473 8.39686 -0.140153 -0.115945 0.362950 2.46343 2.23087 8.39686 -0.140153 0.115945 0.362950 1.13095 14.28151 8.99957 -0.525098 0.103490 0.095974 1.13095 1.77409 8.99957 -0.525098 -0.103490 0.095974 7.60338 10.23490 8.81017 0.108670 -0.015820 0.175282 7.60338 5.82070 8.81017 0.108670 0.015820 0.175282 6.10003 9.72688 8.93905 -0.267454 -0.220212 0.091835 6.10003 6.32872 8.93905 -0.267454 0.220212 0.091835 0.91538 10.03912 5.95014 0.005785 0.160108 0.106239 0.91538 6.01648 5.95014 0.005785 -0.160108 0.106239 1.19938 11.22962 6.92726 0.137177 0.001026 0.311873 1.19938 4.82598 6.92726 0.137177 -0.001026 0.311873 2.47792 8.02780 4.05055 -0.141280 0.000000 -0.403874 3.86532 8.02780 3.21149 -0.172905 0.000000 -0.194304 6.73180 0.00000 1.91576 0.107154 0.000000 0.202216 7.57773 0.00000 0.59264 -0.002871 0.000000 0.002300 6.22598 0.00000 8.31015 0.148826 0.000000 0.095193 5.64059 0.00000 9.71739 0.031610 0.000000 -0.038220 1.55245 2.45300 4.96729 -0.125704 0.071820 -0.130990 1.55245 13.60260 4.96729 -0.125704 -0.071820 -0.130990 0.70882 1.93979 3.71590 -0.041289 0.167368 0.172142 0.70882 14.11581 3.71590 -0.041289 -0.167368 0.172142 5.94755 5.81077 1.55605 -0.150654 -0.045052 -0.174955 5.94755 10.24483 1.55605 -0.150654 0.045052 -0.174955 7.24417 6.24967 0.98144 -0.038501 -0.104220 -0.295994 7.24417 9.80593 0.98144 -0.038501 0.104220 -0.295994 0.79961 2.19880 1.16304 -0.079549 -0.036928 -0.154663 0.79961 13.85680 1.16304 -0.079549 0.036928 -0.154663 2.28181 1.70083 1.04399 -0.031933 -0.036190 -0.153041 2.28181 14.35477 1.04399 -0.031933 0.036190 -0.153041 7.49059 2.01621 4.02305 -0.023799 0.082527 -0.035790 7.49059 14.03939 4.02305 -0.023799 -0.082527 -0.035790 7.20522 3.20543 3.03421 0.023452 -0.013960 -0.112074 7.20522 12.85017 3.03421 0.023452 0.013960 -0.112074 5.89944 0.00000 5.90088 -0.153286 0.000000 0.045498 4.52934 0.00000 6.73685 -0.311294 0.000000 -0.105436 ----------------------------------------------------------------------------------- total drift: 0.129224 0.000000 0.002334 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -663.4532317879 eV energy without entropy= -663.4042173738 energy(sigma->0) = -663.42872458 d Force = 0.6055505E-01[-0.212E-02, 0.123E+00] d Energy = 0.5952881E-01 0.103E-02 d Force = 0.4704265E+02[ 0.469E+02, 0.472E+02] d Ewald = 0.4704063E+02 0.202E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7063448E+00 (-0.2017049E+02) number of electron 560.0000011 magnetization augmentation part 34.9618590 magnetization free energy = -0.654424078459E+03 energy without entropy= -0.654423913283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1246089E+01 (-0.1667089E+01) number of electron 560.0000018 magnetization augmentation part 34.1558234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3216 0.3216 free energy = -0.655670167719E+03 energy without entropy= -0.655600448073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3977137E+00 (-0.5209430E+01) number of electron 560.0000010 magnetization augmentation part 34.9050015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 1.2060 0.2043 free energy = -0.655272454008E+03 energy without entropy= -0.655270902209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1453125E+00 (-0.4588472E-01) number of electron 560.0000012 magnetization augmentation part 34.8721220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9808 0.2144 0.9615 1.7664 free energy = -0.655127141523E+03 energy without entropy= -0.655106283253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1028285E+00 (-0.8268998E-01) number of electron 560.0000011 magnetization augmentation part 34.9170071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 1.9504 0.9213 0.2127 0.5419 free energy = -0.655024312974E+03 energy without entropy= -0.655024269230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1031018E+00 (-0.8355966E-02) number of electron 560.0000011 magnetization augmentation part 34.8878799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 2.0680 0.2132 0.8154 0.8348 0.8348 free energy = -0.654921211191E+03 energy without entropy= -0.654914937637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4880640E-01 (-0.1520977E-01) number of electron 560.0000013 magnetization augmentation part 34.7061274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7952 2.0618 0.2133 0.8485 0.8485 0.7771 0.0223 free energy = -0.654872404793E+03 energy without entropy= -0.654821238628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2332133E-01 (-0.4420344E-02) number of electron 560.0000012 magnetization augmentation part 34.7688743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7478 2.0285 0.8955 0.8501 0.8501 0.2141 0.1980 0.1980 free energy = -0.654849083465E+03 energy without entropy= -0.654804840581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3772390E-02 (-0.2223069E-02) number of electron 560.0000013 magnetization augmentation part 34.7388625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7407 1.9676 0.9194 0.9194 0.8253 0.2132 0.4898 0.4898 0.1012 free energy = -0.654845311075E+03 energy without entropy= -0.654796285099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3767827E-01 (-0.2749457E-02) number of electron 560.0000012 magnetization augmentation part 34.7540507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 1.9961 1.9961 1.5152 0.9100 0.7104 0.7104 0.2131 0.2634 0.1076 free energy = -0.654807632804E+03 energy without entropy= -0.654760865907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4168593E-01 (-0.5910216E-01) number of electron 560.0000015 magnetization augmentation part 34.5793076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8584 1.8400 1.7717 1.7717 0.9471 0.7060 0.7060 0.2131 0.2606 0.2606 0.1068 free energy = -0.654765946875E+03 energy without entropy= -0.654726205976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3457648E-01 (-0.4505369E-02) number of electron 560.0000014 magnetization augmentation part 34.6515185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8501 1.9173 1.7864 1.7864 0.9591 0.7272 0.7272 0.4310 0.4310 0.2131 0.2654 0.1071 free energy = -0.654731370397E+03 energy without entropy= -0.654680933752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1632778E-01 (-0.4034414E-02) number of electron 560.0000013 magnetization augmentation part 34.6833367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 2.1545 1.8225 1.8225 1.0167 1.0167 0.9187 0.6316 0.5562 0.4310 0.2131 0.2700 0.1071 free energy = -0.654715042614E+03 energy without entropy= -0.654663434773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3724412E-03 (-0.1525993E-01) number of electron 560.0000012 magnetization augmentation part 34.8013197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9176 2.2528 1.7859 1.7859 1.1624 1.1624 0.9099 0.6401 0.6401 0.6574 0.2131 0.3378 0.2739 0.1071 free energy = -0.654714670173E+03 energy without entropy= -0.654676463939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1093880E-01 (-0.3541487E-02) number of electron 560.0000012 magnetization augmentation part 34.7988766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 2.3108 1.8568 1.8568 1.2806 1.2806 0.7207 0.7207 0.8235 0.7657 0.5139 0.2131 0.3566 0.2728 0.1071 free energy = -0.654703731377E+03 energy without entropy= -0.654665307506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2320067E-02 (-0.1283385E-02) number of electron 560.0000012 magnetization augmentation part 34.7870228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 2.1105 2.1105 1.9027 1.9027 1.1065 1.1065 0.8021 0.8021 0.7191 0.7191 0.5812 0.2131 0.3498 0.2731 0.1071 free energy = -0.654701411310E+03 energy without entropy= -0.654660581517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1711172E-03 (-0.4796915E-04) number of electron 560.0000012 magnetization augmentation part 34.7846348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0279 2.1885 2.1885 2.0916 2.0916 1.1745 1.1745 0.8013 0.8013 0.9107 0.7521 0.7521 0.5750 0.2131 0.3512 0.2730 0.1071 free energy = -0.654701582427E+03 energy without entropy= -0.654660074536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5168314E-03 (-0.6561721E-04) number of electron 560.0000011 magnetization augmentation part 34.7907568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0626 2.6476 2.6476 1.9851 1.9851 1.1971 1.1971 0.9686 0.7729 0.7729 0.8044 0.8044 0.7518 0.5859 0.2131 0.3506 0.2730 0.1071 free energy = -0.654702099259E+03 energy without entropy= -0.654662200289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.2599427E-03 (-0.3802088E-03) number of electron 560.0000012 magnetization augmentation part 34.7774483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 1.9976 1.9976 2.2277 2.2277 2.2627 0.7820 0.7820 0.9571 0.9341 0.9341 0.7925 0.7925 0.6038 0.6038 0.2131 0.3506 0.2730 0.1071 free energy = -0.654701839316E+03 energy without entropy= -0.654659043604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.5580549E-04 (-0.1283515E-04) number of electron 560.0000012 magnetization augmentation part 34.7774483 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0.000E+00 -.184E+03 0.922E-01 0.187E-11 0.185E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34153 8.02780 3.91645 -0.144465 0.000000 0.300248 4.68763 8.02780 6.20130 -0.107632 0.000000 0.393233 5.59574 12.95914 6.09731 0.000379 0.006353 0.167587 5.59574 3.09646 6.09731 0.000379 -0.006353 0.167587 0.03050 0.00000 6.15850 -0.059763 0.000000 0.528722 3.69037 0.00000 3.87329 -0.103108 0.000000 0.310681 2.81616 4.94190 3.96867 0.024931 0.043943 0.482440 2.81616 11.11370 3.96867 0.024931 -0.043943 0.482440 8.99168 12.06901 5.07136 0.007035 0.138797 0.351261 8.99168 3.98659 5.07136 0.007035 -0.138797 0.351261 2.34736 4.00695 0.35721 -0.104973 -0.163610 0.013173 2.34736 12.04865 0.35721 -0.104973 0.163610 0.013173 0.01846 8.02780 0.38843 0.529584 0.000000 -0.121085 4.86881 0.00000 0.38957 0.046836 0.000000 0.121213 6.06378 12.03133 9.52662 -0.038145 -0.236771 0.269896 6.06378 4.02427 9.52662 -0.038145 0.236771 0.269896 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8.32559 0.223281 0.000000 0.273643 5.62947 0.00000 9.71672 -0.412900 0.000000 0.239226 1.54954 2.45501 4.96680 0.021912 -0.004175 -0.022598 1.54954 13.60059 4.96680 0.021912 0.004175 -0.022598 0.70522 1.94218 3.72001 -0.044396 0.067110 0.116292 0.70522 14.11342 3.72001 -0.044396 -0.067110 0.116292 5.94855 5.81029 1.55035 -0.217998 -0.044853 -0.258242 5.94855 10.24531 1.55035 -0.217998 0.044853 -0.258242 7.23647 6.24060 0.97572 0.020133 -0.064144 -0.360498 7.23647 9.81500 0.97572 0.020133 0.064144 -0.360498 0.80162 2.20132 1.15331 -0.217902 -0.142372 -0.037224 0.80162 13.85428 1.15331 -0.217902 0.142372 -0.037224 2.27916 1.70352 1.03948 0.214360 -0.267085 0.055749 2.27916 14.35208 1.03948 0.214360 0.267085 0.055749 7.49086 2.01939 4.02396 -0.016404 0.080111 -0.041725 7.49086 14.03621 4.02396 -0.016404 -0.080111 -0.041725 7.20692 3.20753 3.02709 0.149393 -0.073861 0.159506 7.20692 12.84807 3.02709 0.149393 0.073861 0.159506 5.89513 0.00000 5.89640 -0.118056 0.000000 0.021463 4.52240 0.00000 6.73188 0.117694 0.000000 -0.046924 ----------------------------------------------------------------------------------- total drift: 0.139014 0.000000 -0.137787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.4235027445 eV energy without entropy= -664.3812483155 energy(sigma->0) = -664.40237553 d Force = 0.9498466E+00[ 0.207E+00, 0.169E+01] d Energy = 0.9702710E+00-0.204E-01 d Force =-0.1080897E+03[-0.111E+03,-0.105E+03] d Ewald =-0.1081057E+03 0.160E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.970271 1 .order -0.949847 -1.692481 -0.207212 (g-gl).g = 0.426E+01 g.g = 0.406E+01 gl.gl = 0.694E+01 g(Force) = 0.406E+01 g(Stress)= 0.000E+00 ortho =-0.229E-01 gamma = 0.61370 trial = 0.41863 opt step = 0.47206 (harmonic = 0.47703) maximal distance =0.08775258 next E = -664.436769 (d E = -0.98354) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1256078E-01 (-0.3299309E+00) number of electron 560.0000007 magnetization augmentation part 34.8495269 magnetization free energy = -0.654714400091E+03 energy without entropy= -0.654682514023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1710788E+00 (-0.1962987E+00) number of electron 560.0000009 magnetization augmentation part 34.5059672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1023 0.1023 free energy = -0.654885478897E+03 energy without entropy= -0.654869741590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1626907E+00 (-0.1662917E+00) number of electron 560.0000007 magnetization augmentation part 34.7919255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3639 0.6372 0.0905 free energy = -0.654722788155E+03 energy without entropy= -0.654680787205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7738823E-02 (-0.3710496E-01) number of electron 560.0000007 magnetization augmentation part 34.8505879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5416 1.2407 0.0938 0.2904 free energy = -0.654730526978E+03 energy without entropy= -0.654699810155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1180645E-01 (-0.2948718E-02) number of electron 560.0000007 magnetization augmentation part 34.8235912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 1.9805 0.9733 0.0938 0.3185 free energy = -0.654718720524E+03 energy without entropy= -0.654681375444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1219638E-02 (-0.3374058E-02) number of electron 560.0000007 magnetization augmentation part 34.7818347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8330 2.1762 0.9424 0.0938 0.6055 0.3473 free energy = -0.654719940162E+03 energy without entropy= -0.654674431212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1885589E-02 (-0.3528059E-02) number of electron 560.0000007 magnetization augmentation part 34.8059674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 2.3582 0.9328 0.9328 0.0938 0.3663 0.3663 free energy = -0.654718054572E+03 energy without entropy= -0.654676665101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2534794E-04 (-0.6221476E-04) number of electron 560.0000007 magnetization augmentation part 34.8059674 magnetization free energy = -0.654718079920E+03 energy without entropy= -0.654677774274E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8345 2 -37.3387 3 -37.6963 4 -37.6963 5 -37.7810 6 -38.6851 7 -38.3697 8 -38.3697 9 -41.8892 10 -41.8892 11 -45.1083 12 -45.1083 13 -45.1986 14 -45.1870 15 -42.8245 16 -42.8245 17 -96.5192 18 -96.5192 19 -96.2955 20 -96.2955 21 -99.2577 22 -99.2577 23 -99.0660 24 -99.0660 25 -96.4971 26 -95.7783 27 -95.7279 28 -95.7279 29 -97.2979 30 -97.0910 31 -96.2512 32 -96.2512 33 -76.7389 34 -76.7389 35 -75.6854 36 -75.6854 37 -76.8648 38 -76.8648 39 -75.8362 40 -75.8362 41 -75.7261 42 -75.7261 43 -75.5843 44 -75.5843 45 -76.3945 46 -76.3945 47 -75.8700 48 -75.8700 49 -75.7774 50 -80.3126 51 -77.8873 52 -77.8873 53 -75.4874 54 -75.4874 55 -78.3299 56 -78.3299 57 -77.5108 58 -77.5108 59 -78.6926 60 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.34065 8.02780 3.91798 -0.149010 0.000000 0.299574 4.68707 8.02780 6.20358 -0.110741 0.000000 0.398818 5.59599 12.95900 6.09896 -0.004760 0.004337 0.155585 5.59599 3.09660 6.09896 -0.004760 -0.004337 0.155585 0.03011 0.00000 6.16181 -0.056509 0.000000 0.521715 3.68997 0.00000 3.87552 -0.106563 0.000000 0.305334 2.81627 4.94211 3.97160 0.029876 0.045157 0.478750 2.81627 11.11349 3.97160 0.029876 -0.045157 0.478750 8.99134 12.07012 5.07471 0.012116 0.138587 0.343173 8.99134 3.98548 5.07471 0.012116 -0.138587 0.343173 2.34337 4.00674 0.36661 -0.024452 -0.200665 -0.006542 2.34337 12.04886 0.36661 -0.024452 0.200665 -0.006542 0.02008 8.02780 0.39739 0.540986 0.000000 -0.139407 4.87103 0.00000 0.39950 0.027338 0.000000 0.105232 6.06800 12.03092 9.51597 -0.127206 -0.251634 0.303424 6.06800 4.02468 9.51597 -0.127206 0.251634 0.303424 8.49987 13.31678 8.06383 1.333366 -0.361105 -0.431926 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----------------------------------------------------------------------------------- total drift: 0.196278 0.000000 0.006227 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.4370300145 eV energy without entropy= -664.3967243685 energy(sigma->0) = -664.41687719 d Force = 0.1352975E-01[ 0.612E-03, 0.264E-01] d Energy = 0.1352727E-01 0.248E-05 d Force =-0.1426760E+02[-0.143E+02,-0.142E+02] d Ewald =-0.1426763E+02 0.300E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3393795E+00 (-0.1069696E+02) number of electron 560.0000030 magnetization augmentation part 35.0295852 magnetization free energy = -0.655057434108E+03 energy without entropy= -0.655057419453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7822471E+00 (-0.1088993E+01) number of electron 560.0000017 magnetization augmentation part 34.4815075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3733 0.3733 free energy = -0.655839681222E+03 energy without entropy= -0.655800624978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2809353E+00 (-0.2765393E+01) number of electron 560.0000030 magnetization augmentation part 35.0015852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 1.2042 0.2304 free energy = -0.655558745896E+03 energy without entropy= -0.655558661866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1104787E+00 (-0.2576098E-01) number of electron 560.0000031 magnetization augmentation part 34.9930041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0040 0.2468 0.9806 1.7846 free energy = -0.655448267183E+03 energy without entropy= -0.655444745274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1404626E+00 (-0.2213418E-01) number of electron 560.0000030 magnetization augmentation part 34.9657619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 1.7703 0.2445 0.8510 0.8510 free energy = -0.655307804617E+03 energy without entropy= -0.655298898802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4051832E-01 (-0.2776605E-02) number of electron 560.0000030 magnetization augmentation part 34.9703354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 1.8720 0.2453 0.9290 0.9279 0.9279 free energy = -0.655267286295E+03 energy without entropy= -0.655260268522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3301745E-01 (-0.1276135E-02) number of electron 560.0000032 magnetization augmentation part 34.8984514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 1.8844 0.9532 1.1165 1.1165 0.2453 0.0690 free energy = -0.655234268843E+03 energy without entropy= -0.655199831310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3521657E-01 (-0.2956124E-02) number of electron 560.0000031 magnetization augmentation part 34.9313555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.8087 1.8087 1.5339 1.0057 0.2452 0.6546 0.0897 free energy = -0.655199052277E+03 energy without entropy= -0.655177175987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3259095E-01 (-0.1233196E-01) number of electron 560.0000028 magnetization augmentation part 34.8176253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 1.7874 1.5840 1.5840 1.0401 0.2451 0.6014 0.4377 0.0883 free energy = -0.655166461331E+03 energy without entropy= -0.655117563144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1119035E-03 (-0.1205624E-01) number of electron 560.0000030 magnetization augmentation part 34.9339036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 1.9452 1.9452 1.3850 1.1124 0.7465 0.7465 0.2451 0.3602 0.0883 free energy = -0.655166349427E+03 energy without entropy= -0.655143851342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7588765E-02 (-0.4555892E-02) number of electron 560.0000028 magnetization augmentation part 34.8671316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0127 2.3281 1.6130 1.6130 1.0563 1.0563 0.9534 0.8725 0.2450 0.3014 0.0883 free energy = -0.655158760662E+03 energy without entropy= -0.655116345834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1654964E-02 (-0.2500619E-02) number of electron 560.0000029 magnetization augmentation part 34.9323452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9824 2.2772 1.7075 1.7075 1.1238 1.1238 0.9026 0.6688 0.6688 0.2450 0.2935 0.0883 free energy = -0.655160415626E+03 energy without entropy= -0.655136762170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.9984213E-03 (-0.8220655E-04) number of electron 560.0000029 magnetization augmentation part 34.9277064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 2.3985 1.7447 1.7447 1.1884 1.1884 0.8756 0.8756 0.8194 0.8194 0.2450 0.2967 0.0883 free energy = -0.655159417205E+03 energy without entropy= -0.655133917864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2197519E-02 (-0.5123319E-03) number of electron 560.0000029 magnetization augmentation part 34.9026113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.3368 1.8801 1.8801 1.6199 0.9759 0.9759 0.9876 0.9876 0.7952 0.7952 0.2450 0.2969 0.0883 free energy = -0.655157219686E+03 energy without entropy= -0.655123161043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3735690E-03 (-0.2348556E-04) number of electron 560.0000029 magnetization augmentation part 34.9066198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0847 2.3748 2.3748 1.5849 1.5849 1.2070 1.2070 0.9137 0.9137 0.8292 0.7830 0.7830 0.2450 0.2969 0.0883 free energy = -0.655157593255E+03 energy without entropy= -0.655124664837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1275857E-03 (-0.2018532E-04) number of electron 560.0000029 magnetization augmentation part 34.8991282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 2.6423 2.6423 1.5191 1.5191 1.6274 0.9691 0.9691 1.2191 0.7816 0.7816 0.8599 0.8599 0.2450 0.2970 0.0883 free energy = -0.655157720841E+03 energy without entropy= -0.655122627623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1485452E-03 (-0.2277284E-04) number of electron 560.0000029 magnetization augmentation part 34.9048805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 3.0641 2.5570 1.5663 1.5663 1.5954 1.5954 0.9655 0.9655 1.1907 0.7668 0.7668 0.7937 0.7937 0.2450 0.2970 0.0883 free energy = -0.655157869386E+03 energy without entropy= -0.655124440474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1338078E-03 (-0.5166400E-05) number of electron 560.0000029 magnetization augmentation part 34.9007972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2120 3.5079 2.4182 2.4182 1.5807 1.5807 0.9663 0.9663 1.2637 1.2637 0.8116 0.8116 0.8246 0.7803 0.7803 0.2450 0.2970 0.0883 free energy = -0.655158003194E+03 energy without entropy= -0.655123401148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9220288E-04 (-0.5522763E-05) number of electron 560.0000029 magnetization augmentation part 34.9007972 magnetization free energy = -0.655158095397E+03 energy without entropy= -0.655124239766E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9257 2 -37.3649 3 -37.6201 4 -37.6201 5 -37.8095 6 -38.7388 7 -38.4343 8 -38.4343 9 -41.9590 10 -41.9590 11 -45.2339 12 -45.2339 13 -45.3360 14 -45.3581 15 -42.4879 16 -42.4879 17 -96.4761 18 -96.4761 19 -96.1950 20 -96.1950 21 -99.2878 22 -99.2878 23 -99.0973 24 -99.0973 25 -96.5642 26 -95.8166 27 -95.7391 28 -95.7391 29 -97.3492 30 -97.1347 31 -96.2690 32 -96.2690 33 -76.1776 34 -76.1776 35 -75.8741 36 -75.8741 37 -76.5463 38 -76.5463 39 -75.8550 40 -75.8550 41 -75.7919 42 -75.7919 43 -75.7308 44 -75.7308 45 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-41.8560 127 -41.8543 128 -41.8543 129 -41.4685 130 -41.1473 E-fermi : -1.9099 XC(G=0): -4.2365 alpha+bet : -3.3226 Fermi energy: -1.9098837657 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6402 2.00000 2 -31.4770 2.00000 3 -31.1620 2.00000 4 -31.1619 2.00000 5 -30.5233 2.00000 6 -30.3505 2.00000 7 -30.3504 2.00000 8 -30.0988 2.00000 9 -27.9947 2.00000 10 -27.9873 2.00000 11 -27.7158 2.00000 12 -27.7091 2.00000 13 -25.4179 2.00000 14 -25.4137 2.00000 15 -25.2623 2.00000 16 -25.0805 2.00000 17 -25.0775 2.00000 18 -25.0315 2.00000 19 -24.6897 2.00000 20 -24.6876 2.00000 21 -23.8870 2.00000 22 -23.8846 2.00000 23 -23.8413 2.00000 24 -23.7786 2.00000 25 -23.6244 2.00000 26 -23.5941 2.00000 27 -23.5544 2.00000 28 -23.5165 2.00000 29 -23.4337 2.00000 30 -23.4315 2.00000 31 -23.3597 2.00000 32 -23.3582 2.00000 33 -23.1902 2.00000 34 -22.9840 2.00000 35 -22.9795 2.00000 36 -22.8084 2.00000 37 -22.8046 2.00000 38 -22.7628 2.00000 39 -22.7590 2.00000 40 -22.5483 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----------------------------------------------------------------------------------------------- 0.761E+01 0.485E-10 0.197E+03 -.895E-12 0.445E-12 0.441E-11 -.755E+01 0.000E+00 -.195E+03 -.469E-01 0.159E-11 -.201E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.33447 8.02780 3.92954 -0.185390 0.000000 0.292184 4.68281 8.02780 6.21985 -0.074313 0.000000 0.342979 5.59678 12.95860 6.10799 -0.018522 0.004243 0.208604 5.59678 3.09700 6.10799 -0.018522 -0.004243 0.208604 0.02758 0.00000 6.18425 -0.051251 0.000000 0.491953 3.68637 0.00000 3.88971 -0.106422 0.000000 0.284470 2.81727 4.94376 3.99180 0.068461 0.041021 0.476107 2.81727 11.11184 3.99180 0.068461 -0.041021 0.476107 8.99043 12.07692 5.09358 -0.044570 0.187064 0.267056 8.99043 3.97868 5.09358 -0.044570 -0.187064 0.267056 2.32881 4.00186 0.39947 0.184304 -0.191286 0.057115 2.32881 12.05374 0.39947 0.184304 0.191286 0.057115 0.03697 8.02780 0.42598 0.311754 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-0.047759 0.019564 -0.112063 4.47662 11.92935 8.57935 -0.304738 0.249698 -0.126734 4.47662 4.12625 8.57935 -0.304738 -0.249698 -0.126734 9.23693 12.14155 8.51881 0.415368 -0.697419 0.058709 9.23693 3.91405 8.51881 0.415368 0.697419 0.058709 7.07745 13.15806 8.48542 -0.132461 0.643202 -0.322611 7.07745 2.89754 8.48542 -0.132461 -0.643202 -0.322611 8.99573 14.60027 8.51846 0.713965 0.430732 0.199621 8.99573 1.45533 8.51846 0.713965 -0.430732 0.199621 4.32470 9.51814 8.57439 0.141904 -0.087912 -0.004482 4.32470 6.53746 8.57439 0.141904 0.087912 -0.004482 2.30936 10.95170 8.35110 -1.426811 -0.280539 0.085039 2.30936 5.10390 8.35110 -1.426811 0.280539 0.085039 8.44175 13.37102 6.53527 0.258565 -0.023131 -0.376641 8.44175 2.68458 6.53527 0.258565 0.023131 -0.376641 3.90652 10.77851 6.52695 0.068536 -0.194997 -0.177543 3.90652 5.27709 6.52695 0.068536 0.194997 -0.177543 1.70722 8.02780 9.04790 0.634040 0.000000 0.142346 1.93715 8.02780 0.71185 0.135219 0.000000 -0.358589 7.53490 10.76329 5.67933 0.056022 -0.075367 -0.114388 7.53490 5.29231 5.67933 0.056022 0.075367 -0.114388 2.02035 13.93223 9.27659 -0.014513 0.322240 0.095567 2.02035 2.12337 9.27659 -0.014513 -0.322240 0.095567 6.81638 10.23905 9.40936 -0.007486 -0.350536 -0.093724 6.81638 5.81655 9.40936 -0.007486 0.350536 -0.093724 0.83537 11.02450 6.02523 0.113498 0.083329 0.208357 0.83537 5.03110 6.02523 0.113498 -0.083329 0.208357 2.86918 8.02780 3.09844 -0.021499 0.000000 -0.253475 3.90320 3.84496 1.35616 -0.011728 0.712775 -0.283387 3.90320 12.21064 1.35616 -0.011728 -0.712775 -0.283387 8.75279 4.13128 1.39050 0.423802 0.138490 0.139474 8.75279 11.92432 1.39050 0.423802 -0.138490 0.139474 1.34466 5.15533 1.41767 0.434066 0.531575 0.145410 1.34466 10.90027 1.41767 0.434066 -0.531575 0.145410 9.04982 6.55496 1.35878 -0.860719 0.408796 -0.314009 9.04982 9.50064 1.35878 -0.860719 -0.408796 -0.314009 4.10443 1.48040 1.29154 -0.442511 -0.383454 -0.218636 4.10443 14.57520 1.29154 -0.442511 0.383454 -0.218636 6.11044 2.88921 1.53839 -0.210957 -0.448619 0.049745 6.11044 13.16639 1.53839 -0.210957 0.448619 0.049745 9.53046 5.40193 3.34985 0.006942 -0.063438 1.457202 9.53046 10.65367 3.34985 0.006942 0.063438 1.457202 4.48042 2.68408 3.36263 -0.173872 -0.284910 0.971138 4.48042 13.37152 3.36263 -0.173872 0.284910 0.971138 6.69101 0.00000 0.91904 0.518382 0.000000 0.067227 6.48296 0.00000 9.29581 -0.211134 0.000000 0.328320 0.89842 2.76223 4.23584 -0.092353 0.224354 -0.067136 0.89842 13.29337 4.23584 -0.092353 -0.224354 -0.067136 6.36586 5.91249 0.65868 -0.161642 0.199191 -0.088786 6.36586 10.14311 0.65868 -0.161642 -0.199191 -0.088786 1.57854 2.21320 0.55525 -0.010307 -0.175434 -0.059247 1.57854 13.84240 0.55525 -0.010307 0.175434 -0.059247 7.58150 3.00363 3.91243 0.125154 -0.023599 0.164681 7.58150 13.05197 3.91243 0.125154 0.023599 0.164681 5.50144 0.00000 6.79146 -0.086062 0.000000 -0.054286 1.64712 8.02780 8.08012 0.034917 0.000000 -0.175814 0.79748 8.02780 9.33695 -0.911719 0.000000 0.232800 2.19946 8.02780 1.71536 0.580331 0.000000 0.359700 2.76560 8.02780 0.21239 0.137195 0.000000 0.017587 6.84266 10.47870 5.01455 -0.043290 -0.031181 0.030070 6.84266 5.57690 5.01455 -0.043290 0.031181 0.030070 7.69081 9.96888 6.25523 -0.001074 -0.064756 0.034404 7.69081 6.08672 6.25523 -0.001074 0.064756 0.034404 2.45708 13.81271 8.41059 0.082247 -0.153612 0.081548 2.45708 2.24289 8.41059 0.082247 0.153612 0.081548 1.12694 14.26973 9.01882 0.121945 -0.050500 0.280104 1.12694 1.78587 9.01882 0.121945 0.050500 0.280104 7.60786 10.23950 8.83126 0.116220 -0.226502 0.110491 7.60786 5.81610 8.83126 0.116220 0.226502 0.110491 6.07940 9.71772 8.95245 -0.024770 -0.039176 0.180705 6.07940 6.33788 8.95245 -0.024770 0.039176 0.180705 0.91676 10.04250 5.95769 0.007475 -0.002783 0.065600 0.91676 6.01310 5.95769 0.007475 0.002783 0.065600 1.20187 11.22942 6.93942 0.015951 -0.077858 -0.049811 1.20187 4.82618 6.93942 0.015951 0.077858 -0.049811 2.46410 8.02780 4.02703 -0.205338 0.000000 -0.059745 3.85184 8.02780 3.19910 -0.065144 0.000000 -0.131206 6.73794 0.00000 1.92361 0.441144 0.000000 0.409955 7.59774 0.00000 0.59026 0.237229 0.000000 0.019353 6.23881 0.00000 8.34056 0.187587 0.000000 0.184726 5.61329 0.00000 9.72199 -0.252208 0.000000 0.149099 1.54870 2.45588 4.96630 0.071737 -0.023251 -0.011308 1.54870 13.59972 4.96630 0.071737 0.023251 -0.011308 0.70221 1.94468 3.72460 -0.079678 -0.045328 0.021701 0.70221 14.11092 3.72460 -0.079678 0.045328 0.021701 5.94444 5.80909 1.54144 -0.309543 -0.057134 -0.034969 5.94444 10.24651 1.54144 -0.309543 0.057134 -0.034969 7.23257 6.23413 0.96475 0.083698 -0.053470 -0.318071 7.23257 9.82147 0.96475 0.083698 0.053470 -0.318071 0.79789 2.19953 1.14720 -0.299675 -0.180198 0.012907 0.79789 13.85607 1.14720 -0.299675 0.180198 0.012907 2.28274 1.69892 1.03860 -0.003965 -0.142507 -0.066693 2.28274 14.35668 1.03860 -0.003965 0.142507 -0.066693 7.49069 2.02287 4.02357 -0.006688 0.184234 -0.067036 7.49069 14.03273 4.02357 -0.006688 -0.184234 -0.067036 7.21131 3.20707 3.02696 0.043892 -0.005376 -0.126604 7.21131 12.84853 3.02696 0.043892 0.005376 -0.126604 5.89029 0.00000 5.89417 -0.067535 0.000000 -0.115125 4.52192 0.00000 6.72817 0.053418 0.000000 -0.045242 ----------------------------------------------------------------------------------- total drift: 0.014000 0.000000 0.184311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.8681052245 eV energy without entropy= -664.8342495937 energy(sigma->0) = -664.85117741 d Force = 0.4325011E+00[-0.106E+00, 0.971E+00] d Energy = 0.4310752E+00 0.143E-02 d Force =-0.9570024E+02[-0.966E+02,-0.948E+02] d Ewald =-0.9572388E+02 0.236E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.431075 1 .order -0.432501 -0.971013 0.106011 (g-gl).g = 0.177E+01 g.g = 0.226E+01 gl.gl = 0.406E+01 g(Force) = 0.226E+01 g(Stress)= 0.000E+00 ortho = 0.114E-01 gamma = 0.43728 trial = 0.42931 opt step = 0.38706 (harmonic = 0.38706) maximal distance =0.03342792 next E = -664.874748 (d E = -0.43772) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5228591E-02 (-0.1037768E+00) number of electron 560.0000026 magnetization augmentation part 34.8531041 magnetization free energy = -0.655163231785E+03 energy without entropy= -0.655119879865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7933912E-01 (-0.2470479E-01) number of electron 560.0000027 magnetization augmentation part 34.9924015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3102 0.3102 free energy = -0.655242570903E+03 energy without entropy= -0.655242467913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7608970E-01 (-0.4781160E-02) number of electron 560.0000026 magnetization augmentation part 34.9352705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6535 0.7317 0.5753 free energy = -0.655166481208E+03 energy without entropy= -0.655144612995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2384905E-01 (-0.2349587E-01) number of electron 560.0000023 magnetization augmentation part 34.7513197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5276 1.0045 0.2891 0.2891 free energy = -0.655190330254E+03 energy without entropy= -0.655139679530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2507017E-01 (-0.3189765E-01) number of electron 560.0000027 magnetization augmentation part 34.9181913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 1.4176 0.3548 0.2838 0.2838 free energy = -0.655165260080E+03 energy without entropy= -0.655139143665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2046685E-02 (-0.1349182E-02) number of electron 560.0000026 magnetization augmentation part 34.9079686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7865 2.0168 1.0000 0.3546 0.2805 0.2805 free energy = -0.655163213395E+03 energy without entropy= -0.655133110606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5387060E-03 (-0.1171161E-03) number of electron 560.0000026 magnetization augmentation part 34.8873681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8698 2.4154 1.0167 0.8794 0.2747 0.2747 0.3577 free energy = -0.655162674689E+03 energy without entropy= -0.655126396948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.5983663E-04 (-0.5707502E-04) number of electron 560.0000026 magnetization augmentation part 34.8873681 magnetization free energy = -0.655162734526E+03 energy without entropy= -0.655126074075E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9183 2 -37.3613 3 -37.6271 4 -37.6271 5 -37.8087 6 -38.7361 7 -38.4294 8 -38.4294 9 -41.9534 10 -41.9534 11 -45.2256 12 -45.2256 13 -45.3257 14 -45.3456 15 -42.5170 16 -42.5170 17 -96.4797 18 -96.4797 19 -96.2017 20 -96.2017 21 -99.2879 22 -99.2879 23 -99.0972 24 -99.0972 25 -96.5577 26 -95.8125 27 -95.7392 28 -95.7392 29 -97.3454 30 -97.1336 31 -96.2683 32 -96.2683 33 -76.2309 34 -76.2309 35 -75.8544 36 -75.8544 37 -76.5778 38 -76.5778 39 -75.8521 40 -75.8521 41 -75.7836 42 -75.7836 43 -75.7138 44 -75.7138 45 -76.4153 46 -76.4153 47 -75.7973 48 -75.7973 49 -75.6640 50 -80.4644 51 -77.9207 52 -77.9207 53 -75.4429 54 -75.4429 55 -78.2519 56 -78.2519 57 -77.6156 58 -77.6156 59 -78.7418 60 -79.0837 61 -79.0837 62 -78.3288 63 -78.3288 64 -79.3536 65 -79.3536 66 -79.4268 67 -79.4268 68 -79.4754 69 -79.4754 70 -78.2765 71 -78.2765 72 -78.8244 73 -78.8244 74 -78.4907 75 -78.4907 76 -80.6834 77 -75.4735 78 -78.1823 79 -78.1823 80 -77.0263 81 -77.0263 82 -80.7854 83 -80.7854 84 -78.3470 85 -78.3470 86 -77.4665 87 -39.7233 88 -40.0481 89 -42.5990 90 -44.5932 91 -41.1823 92 -41.1823 93 -41.2724 94 -41.2724 95 -39.3304 96 -39.3304 97 -38.9882 98 -38.9882 99 -41.8343 100 -41.8343 101 -41.0043 102 -41.0043 103 -41.2021 104 -41.2021 105 -40.3783 106 -40.3783 107 -41.6502 108 -42.1780 109 -43.4040 110 -44.6378 111 -39.2259 112 -39.9003 113 -40.8852 114 -40.8852 115 -41.9553 116 -41.9553 117 -40.7747 118 -40.7747 119 -41.3099 120 -41.3099 121 -44.1667 122 -44.1667 123 -43.8755 124 -43.8755 125 -41.8576 126 -41.8576 127 -41.8506 128 -41.8506 129 -41.4629 130 -41.1448 E-fermi : -1.9086 XC(G=0): -4.2331 alpha+bet : -3.3226 Fermi energy: -1.9085641134 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6329 2.00000 2 -31.4742 2.00000 3 -31.1571 2.00000 4 -31.1570 2.00000 5 -30.5225 2.00000 6 -30.3574 2.00000 7 -30.3573 2.00000 8 -30.0952 2.00000 9 -27.9760 2.00000 10 -27.9685 2.00000 11 -27.7015 2.00000 12 -27.6948 2.00000 13 -25.4142 2.00000 14 -25.4099 2.00000 15 -25.2721 2.00000 16 -25.0679 2.00000 17 -25.0648 2.00000 18 -25.0177 2.00000 19 -24.6849 2.00000 20 -24.6828 2.00000 21 -23.8579 2.00000 22 -23.8574 2.00000 23 -23.8228 2.00000 24 -23.7615 2.00000 25 -23.6048 2.00000 26 -23.5756 2.00000 27 -23.5378 2.00000 28 -23.4993 2.00000 29 -23.4520 2.00000 30 -23.4491 2.00000 31 -23.3787 2.00000 32 -23.3774 2.00000 33 -23.1841 2.00000 34 -22.9849 2.00000 35 -22.9804 2.00000 36 -22.8212 2.00000 37 -22.8174 2.00000 38 -22.7591 2.00000 39 -22.7553 2.00000 40 -22.5470 2.00000 41 -22.5438 2.00000 42 -22.1921 2.00000 43 -22.1882 2.00000 44 -22.1747 2.00000 45 -21.8335 2.00000 46 -21.8280 2.00000 47 -20.9883 2.00000 48 -20.9687 2.00000 49 -20.8306 2.00000 50 -20.8276 2.00000 51 -20.7301 2.00000 52 -20.7174 2.00000 53 -20.6903 2.00000 54 -20.6799 2.00000 55 -20.4878 2.00000 56 -20.3916 2.00000 57 -20.3904 2.00000 58 -20.2879 2.00000 59 -20.2802 2.00000 60 -20.2464 2.00000 61 -20.0144 2.00000 62 -20.0095 2.00000 63 -16.9744 2.00000 64 -16.6595 2.00000 65 -16.2309 2.00000 66 -16.0027 2.00000 67 -15.8766 2.00000 68 -15.5936 2.00000 69 -15.4662 2.00000 70 -15.4414 2.00000 71 -15.1410 2.00000 72 -15.0952 2.00000 73 -15.0432 2.00000 74 -14.9994 2.00000 75 -14.9049 2.00000 76 -14.9035 2.00000 77 -14.7335 2.00000 78 -14.7247 2.00000 79 -14.6786 2.00000 80 -14.6743 2.00000 81 -14.6221 2.00000 82 -14.6202 2.00000 83 -14.0273 2.00000 84 -14.0136 2.00000 85 -14.0104 2.00000 86 -13.9514 2.00000 87 -13.9267 2.00000 88 -13.8935 2.00000 89 -13.8897 2.00000 90 -13.8746 2.00000 91 -13.8272 2.00000 92 -13.8215 2.00000 93 -13.6979 2.00000 94 -13.6937 2.00000 95 -13.6455 2.00000 96 -13.5853 2.00000 97 -13.5740 2.00000 98 -13.4971 2.00000 99 -13.2306 2.00000 100 -13.0154 2.00000 101 -12.9781 2.00000 102 -12.9659 2.00000 103 -12.0219 2.00000 104 -11.7605 2.00000 105 -11.6483 2.00000 106 -11.4354 2.00000 107 -11.1362 2.00000 108 -11.1133 2.00000 109 -11.0785 2.00000 110 -10.8935 2.00000 111 -10.8525 2.00000 112 -10.8432 2.00000 113 -10.8160 2.00000 114 -10.8120 2.00000 115 -10.7823 2.00000 116 -10.6984 2.00000 117 -10.6751 2.00000 118 -10.6342 2.00000 119 -10.5122 2.00000 120 -10.4812 2.00000 121 -10.4633 2.00000 122 -10.3937 2.00000 123 -10.3738 2.00000 124 -10.3251 2.00000 125 -10.3182 2.00000 126 -10.2780 2.00000 127 -10.2733 2.00000 128 -10.2321 2.00000 129 -10.2228 2.00000 130 -10.1872 2.00000 131 -9.9426 2.00000 132 -9.9305 2.00000 133 -9.8759 2.00000 134 -9.7513 2.00000 135 -9.4570 2.00000 136 -9.4289 2.00000 137 -8.9274 2.00000 138 -8.9004 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----------------------------------------------------------------------------------------------- 0.842E+01 -.471E-11 0.184E+03 0.111E-11 -.434E-13 -.171E-11 -.869E+01 0.000E+00 -.194E+03 0.241E+00 0.321E-11 0.995E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.33507 8.02780 3.92840 -0.180884 0.000000 0.291805 4.68323 8.02780 6.21825 -0.081573 0.000000 0.351967 5.59670 12.95864 6.10710 -0.017991 0.005188 0.200462 5.59670 3.09696 6.10710 -0.017991 -0.005188 0.200462 0.02783 0.00000 6.18204 -0.052928 0.000000 0.499514 3.68673 0.00000 3.88831 -0.106676 0.000000 0.284524 2.81717 4.94360 3.98982 0.063535 0.042863 0.476559 2.81717 11.11200 3.98982 0.063535 -0.042863 0.476559 8.99052 12.07625 5.09172 -0.039166 0.183580 0.276114 8.99052 3.97935 5.09172 -0.039166 -0.183580 0.276114 2.33025 4.00234 0.39624 0.168860 -0.183151 0.019445 2.33025 12.05326 0.39624 0.168860 0.183151 0.019445 0.03530 8.02780 0.42317 0.337994 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2.19843 8.02780 1.71585 0.568903 0.000000 0.324101 2.76463 8.02780 0.21291 0.161393 0.000000 -0.002623 6.84304 10.47889 5.01456 -0.050966 -0.035578 0.024116 6.84304 5.57671 5.01456 -0.050966 0.035578 0.024116 7.69073 9.96901 6.25508 0.000902 -0.068356 0.038610 7.69073 6.08659 6.25508 0.000902 0.068356 0.038610 2.45732 13.81324 8.40977 0.097894 -0.158579 0.050746 2.45732 2.24236 8.40977 0.097894 0.158579 0.050746 1.12625 14.27048 9.01762 0.114314 -0.055066 0.283571 1.12625 1.78512 9.01762 0.114314 0.055066 0.283571 7.60720 10.23962 8.83072 0.140838 -0.220809 0.097387 7.60720 5.81598 8.83072 0.140838 0.220809 0.097387 6.08067 9.71857 8.95217 -0.066516 -0.073841 0.159117 6.08067 6.33703 8.95217 -0.066516 0.073841 0.159117 0.91669 10.04245 5.95735 0.009518 -0.005673 0.068311 0.91669 6.01315 5.95735 0.009518 0.005673 0.068311 1.20169 11.22952 6.93894 0.022530 -0.076581 -0.033467 1.20169 4.82608 6.93894 0.022530 0.076581 -0.033467 2.46471 8.02780 4.02805 -0.200064 0.000000 -0.077486 3.85232 8.02780 3.19968 -0.065160 0.000000 -0.133175 6.73722 0.00000 1.92245 0.435199 0.000000 0.433559 7.59608 0.00000 0.59062 0.287180 0.000000 -0.001500 6.23811 0.00000 8.33928 0.192580 0.000000 0.196166 5.61475 0.00000 9.72146 -0.272837 0.000000 0.162408 1.54875 2.45582 4.96635 0.069135 -0.022453 -0.010021 1.54875 13.59978 4.96635 0.069135 0.022453 -0.010021 0.70246 1.94446 3.72420 -0.075780 -0.035197 0.031256 0.70246 14.11114 3.72420 -0.075780 0.035197 0.031256 5.94485 5.80920 1.54224 -0.300852 -0.055465 -0.057752 5.94485 10.24640 1.54224 -0.300852 0.055465 -0.057752 7.23286 6.23466 0.96576 0.078944 -0.053358 -0.322399 7.23286 9.82094 0.96576 0.078944 0.053358 -0.322399 0.79829 2.19974 1.14768 -0.293338 -0.177906 0.010547 0.79829 13.85586 1.14768 -0.293338 0.177906 0.010547 2.28235 1.69941 1.03863 0.021072 -0.158144 -0.052499 2.28235 14.35619 1.03863 0.021072 0.158144 -0.052499 7.49071 2.02257 4.02362 -0.007214 0.174085 -0.063602 7.49071 14.03303 4.02362 -0.007214 -0.174085 -0.063602 7.21090 3.20714 3.02689 0.056585 -0.012862 -0.093281 7.21090 12.84846 3.02689 0.056585 0.012862 -0.093281 5.89072 0.00000 5.89433 -0.072104 0.000000 -0.100644 4.52188 0.00000 6.72848 0.065838 0.000000 -0.043877 ----------------------------------------------------------------------------------- total drift: -0.030239 -0.000000 0.058563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -664.8737416333 eV energy without entropy= -664.8370811828 energy(sigma->0) = -664.85541141 d Force = 0.5712277E-02[ 0.990E-03, 0.104E-01] d Energy = 0.5636409E-02 0.759E-04 d Force = 0.9498248E+01[ 0.949E+01, 0.951E+01] d Ewald = 0.9498271E+01-0.223E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2895212E+00 (-0.1122456E+02) number of electron 560.0000069 magnetization augmentation part 34.9265818 magnetization free energy = -0.655452195919E+03 energy without entropy= -0.655450248642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8039241E+00 (-0.9899358E+00) number of electron 560.0000061 magnetization augmentation part 34.5160248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2735 0.2735 free energy = -0.656256120060E+03 energy without entropy= -0.656236870417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4401417E+00 (-0.1362352E+01) number of electron 560.0000069 magnetization augmentation part 34.9555259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6223 1.0594 0.1852 free energy = -0.655815978375E+03 energy without entropy= -0.655811842388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5733663E-01 (-0.1158146E-01) number of electron 560.0000069 magnetization augmentation part 34.9173263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 0.1942 1.0327 1.8189 free energy = -0.655758641745E+03 energy without entropy= -0.655752130218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7998635E-01 (-0.1407379E-01) number of electron 560.0000069 magnetization augmentation part 34.8925995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 2.0732 0.1936 0.9210 0.7878 free energy = -0.655678655393E+03 energy without entropy= -0.655667410804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1904537E-01 (-0.2577234E-02) number of electron 560.0000069 magnetization augmentation part 34.8654603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 2.1105 0.1936 0.9397 0.6877 0.6877 free energy = -0.655659610021E+03 energy without entropy= -0.655634783360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2755117E-02 (-0.2175995E-02) number of electron 560.0000068 magnetization augmentation part 34.8761686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9909 2.2048 0.9779 1.1481 1.1481 0.1936 0.2730 free energy = -0.655656854905E+03 energy without entropy= -0.655635097243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3355113E-02 (-0.6301561E-03) number of electron 560.0000068 magnetization augmentation part 34.8409344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0556 2.3328 1.3872 0.9989 1.0916 1.0916 0.1936 0.2937 free energy = -0.655653499791E+03 energy without entropy= -0.655619346595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1776650E-03 (-0.3285977E-03) number of electron 560.0000068 magnetization augmentation part 34.8687811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 2.5803 1.2057 1.2057 1.0636 1.0636 0.8647 0.1936 0.2835 free energy = -0.655653322126E+03 energy without entropy= -0.655626822623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3139893E-03 (-0.1513175E-03) number of electron 560.0000068 magnetization augmentation part 34.8331595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 2.5723 1.3720 1.3720 1.0259 1.0259 0.1936 0.6841 0.6841 0.2831 free energy = -0.655653636116E+03 energy without entropy= -0.655616829818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6754143E-03 (-0.2506690E-03) number of electron 560.0000068 magnetization augmentation part 34.8595652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 2.3570 1.2239 1.2239 1.4306 1.0992 1.0992 0.9012 0.1936 0.5344 0.2820 free energy = -0.655652960701E+03 energy without entropy= -0.655623822370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3505856E-04 (-0.1657796E-04) number of electron 560.0000068 magnetization augmentation part 34.8595652 magnetization free energy = -0.655652925643E+03 energy without entropy= -0.655621639249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8740 2 -37.4386 3 -37.6285 4 -37.6285 5 -37.8090 6 -38.6822 7 -38.4101 8 -38.4101 9 -41.9337 10 -41.9337 11 -45.2707 12 -45.2707 13 -45.2993 14 -45.3478 15 -42.5027 16 -42.5027 17 -96.4927 18 -96.4927 19 -96.2565 20 -96.2565 21 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-0.226573 -0.094091 0.78942 13.86101 1.14433 -0.109548 0.226573 -0.094091 2.28564 1.69258 1.03733 -0.141809 -0.052106 -0.143452 2.28564 14.36302 1.03733 -0.141809 0.052106 -0.143452 7.49041 2.02835 4.02196 -0.013128 0.082065 -0.045748 7.49041 14.02725 4.02196 -0.013128 -0.082065 -0.045748 7.21510 3.20634 3.02556 0.066458 0.016683 -0.058800 7.21510 12.84926 3.02556 0.066458 -0.016683 -0.058800 5.88611 0.00000 5.89107 -0.057612 0.000000 -0.174758 4.52350 0.00000 6.72534 -0.174282 0.000000 -0.057746 ----------------------------------------------------------------------------------- total drift: 0.002654 0.000000 -0.002594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.3538424001 eV energy without entropy= -665.3225560066 energy(sigma->0) = -665.33819920 d Force = 0.4782657E+00[ 0.236E+00, 0.721E+00] d Energy = 0.4801008E+00-0.184E-02 d Force = 0.4124406E+02[ 0.415E+02, 0.410E+02] d Ewald = 0.4124550E+02-0.144E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.480101 1 .order -0.478266 -0.720776 -0.235755 (g-gl).g = 0.168E+01 g.g = 0.173E+01 gl.gl = 0.226E+01 g(Force) = 0.173E+01 g(Stress)= 0.000E+00 ortho =-0.234E-01 gamma = 0.74624 trial = 0.42086 opt step = 0.61882 (harmonic = 0.62543) maximal distance =0.04835378 next E = -665.409480 (d E = -0.53574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1936927E-01 (-0.2482307E+01) number of electron 560.0000049 magnetization augmentation part 34.8782725 magnetization free energy = -0.655672329968E+03 energy without entropy= -0.655661812866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4914635E+00 (-0.5792497E+00) number of electron 560.0000050 magnetization augmentation part 34.4997344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1425 0.1425 free energy = -0.656163793452E+03 energy without entropy= -0.656154720284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4293366E+00 (-0.4918843E+00) number of electron 560.0000050 magnetization augmentation part 34.8816142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6034 1.0939 0.1129 free energy = -0.655734456855E+03 energy without entropy= -0.655720980163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5201872E-02 (-0.6451167E-02) number of electron 560.0000049 magnetization augmentation part 34.8855431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7426 0.1151 1.3267 0.7861 free energy = -0.655729254982E+03 energy without entropy= -0.655722062199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9618664E-02 (-0.1986379E-02) number of electron 560.0000050 magnetization augmentation part 34.8257628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8269 1.8797 0.9876 0.1150 0.3251 free energy = -0.655719636318E+03 energy without entropy= -0.655689747416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5657581E-02 (-0.9279273E-02) number of electron 560.0000050 magnetization augmentation part 34.8330043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 2.1709 0.8814 0.8814 0.1150 0.2920 free energy = -0.655713978737E+03 energy without entropy= -0.655684977059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6953203E-05 (-0.1956820E-03) number of electron 560.0000050 magnetization augmentation part 34.8278610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9528 2.2528 1.0902 1.0902 0.8687 0.1150 0.2996 free energy = -0.655713971784E+03 energy without entropy= -0.655682768410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1980764E-03 (-0.1263165E-03) number of electron 560.0000050 magnetization augmentation part 34.8349640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0150 2.4145 1.2784 1.2784 0.8599 0.8599 0.1150 0.2986 free energy = -0.655713773708E+03 energy without entropy= -0.655684962259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.2671758E-04 (-0.1348486E-04) number of electron 560.0000050 magnetization augmentation part 34.8349640 magnetization free energy = -0.655713800425E+03 energy without entropy= -0.655683247782E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8588 2 -37.4846 3 -37.6326 4 -37.6326 5 -37.8106 6 -38.6589 7 -38.4050 8 -38.4050 9 -41.9297 10 -41.9297 11 -45.2926 12 -45.2926 13 -45.2903 14 -45.3504 15 -42.5003 16 -42.5003 17 -96.5028 18 -96.5028 19 -96.2920 20 -96.2920 21 -99.3333 22 -99.3333 23 -99.1783 24 -99.1783 25 -96.6009 26 -95.8855 27 -95.7492 28 -95.7492 29 -97.4116 30 -97.1393 31 -96.2656 32 -96.2656 33 -76.0741 34 -76.0741 35 -75.9124 36 -75.9124 37 -76.4618 38 -76.4618 39 -75.7931 40 -75.7931 41 -76.1023 42 -76.1023 43 -75.6038 44 -75.6038 45 -76.6139 46 -76.6139 47 -76.0308 48 -76.0308 49 -75.6375 50 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-0.050920 0.000000 -0.209718 4.52427 0.00000 6.72386 -0.291484 0.000000 -0.063104 ----------------------------------------------------------------------------------- total drift: 0.098220 0.000000 -0.104634 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.4093660848 eV energy without entropy= -665.3788134417 energy(sigma->0) = -665.39408976 d Force = 0.5571910E-01[ 0.545E-03, 0.111E+00] d Energy = 0.5552368E-01 0.195E-03 d Force = 0.1955578E+02[ 0.196E+02, 0.195E+02] d Ewald = 0.1955597E+02-0.191E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2700038E+00 (-0.3823288E+01) number of electron 560.0000019 magnetization augmentation part 34.8146727 magnetization free energy = -0.655983777480E+03 energy without entropy= -0.655966498492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2697492E+00 (-0.3077781E+00) number of electron 560.0000029 magnetization augmentation part 34.4958115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.1017 0.1017 free energy = -0.656253526678E+03 energy without entropy= -0.656235051089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1865794E+00 (-0.3633003E+00) number of electron 560.0000018 magnetization augmentation part 34.8584398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4510 0.8227 0.0793 free energy = -0.656066947253E+03 energy without entropy= -0.656061692952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5239521E-02 (-0.1852992E-02) number of electron 560.0000019 magnetization augmentation part 34.8273771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9441 0.0804 1.0252 1.7267 free energy = -0.656061707733E+03 energy without entropy= -0.656048985923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8843804E-02 (-0.4460717E-02) number of electron 560.0000019 magnetization augmentation part 34.8009623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 2.2534 0.0804 0.9900 0.6429 free energy = -0.656052863929E+03 energy without entropy= -0.656030217223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1286477E-03 (-0.6213268E-03) number of electron 560.0000020 magnetization augmentation part 34.7755628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 2.4987 0.0804 0.9120 0.9120 0.6838 free energy = -0.656052735281E+03 energy without entropy= -0.656021615191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5199810E-03 (-0.7730165E-04) number of electron 560.0000020 magnetization augmentation part 34.7881097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 2.5684 0.0804 1.2331 1.2331 0.9153 0.6202 free energy = -0.656052215300E+03 energy without entropy= -0.656024706393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2636892E-04 (-0.5486303E-04) number of electron 560.0000020 magnetization augmentation part 34.7881097 magnetization free energy = -0.656052188931E+03 energy without entropy= -0.656025697315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8599 2 -37.4779 3 -37.6658 4 -37.6658 5 -37.8223 6 -38.6644 7 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-0.176752 -0.094860 -0.298599 1.57109 2.20118 0.54822 -0.075802 -0.216880 0.266224 1.57109 13.85442 0.54822 -0.075802 0.216880 0.266224 7.58807 3.01004 3.91232 0.052971 0.074420 0.058069 7.58807 13.04556 3.91232 0.052971 -0.074420 0.058069 5.49594 0.00000 6.78171 0.257645 0.000000 0.070060 1.65306 8.02780 8.10249 -0.076479 0.000000 -1.441146 0.77461 8.02780 9.33561 -0.271363 0.000000 -0.000876 2.23933 8.02780 1.72353 0.492060 0.000000 0.274115 2.78548 8.02780 0.20556 0.103828 0.000000 -0.010998 6.83576 10.47479 5.01575 0.060392 0.005536 0.062096 6.83576 5.58081 5.01575 0.060392 -0.005536 0.062096 7.69193 9.96454 6.25859 -0.017301 0.040856 -0.064731 7.69193 6.09106 6.25859 -0.017301 -0.040856 -0.064731 2.45788 13.79835 8.42431 0.025525 -0.133520 0.086545 2.45788 2.25725 8.42431 0.025525 0.133520 0.086545 1.13621 14.25902 9.04624 -0.623666 0.248425 -0.021467 1.13621 1.79658 9.04624 -0.623666 -0.248425 -0.021467 7.62175 10.22746 8.84389 -0.156039 -0.303793 0.214491 7.62175 5.82814 8.84389 -0.156039 0.303793 0.214491 6.06131 9.70406 8.96438 0.297688 0.120173 0.228336 6.06131 6.35154 8.96438 0.297688 -0.120173 0.228336 0.91794 10.04394 5.96528 -0.032578 0.166669 0.046035 0.91794 6.01166 5.96528 -0.032578 -0.166669 0.046035 1.20593 11.22473 6.94586 0.144245 -0.043080 0.216604 1.20593 4.83087 6.94586 0.144245 0.043080 0.216604 2.44633 8.02780 4.00979 -0.208542 0.000000 -0.071899 3.84248 8.02780 3.18516 -0.011455 0.000000 -0.112259 6.76805 0.00000 1.95646 0.512994 0.000000 -0.149052 7.63181 0.00000 0.58626 -0.006986 0.000000 0.172833 6.25671 0.00000 8.36672 0.101738 0.000000 0.194547 5.58235 0.00000 9.73564 -0.075173 0.000000 -0.008061 1.55083 2.45609 4.96454 -0.020618 0.071443 -0.163460 1.55083 13.59951 4.96454 -0.020618 -0.071443 -0.163460 0.69529 1.94635 3.73148 -0.077967 0.048935 0.022514 0.69529 14.10925 3.73148 -0.077967 -0.048935 0.022514 5.92508 5.80533 1.52872 -0.209838 0.028490 0.051780 5.92508 10.25027 1.52872 -0.209838 -0.028490 0.051780 7.23199 6.22467 0.93675 -0.040791 -0.049073 -0.210512 7.23199 9.83093 0.93675 -0.040791 0.049073 -0.210512 0.78063 2.18811 1.14025 0.010945 -0.264807 -0.153054 0.78063 13.86749 1.14025 0.010945 0.264807 -0.153054 2.28759 1.68590 1.03500 -0.229692 -0.005166 -0.181732 2.28759 14.36970 1.03500 -0.229692 0.005166 -0.181732 7.49003 2.03421 4.02013 -0.010663 0.001878 -0.024022 7.49003 14.02139 4.02013 -0.010663 -0.001878 -0.024022 7.21960 3.20574 3.02402 0.087239 0.043406 -0.027959 7.21960 12.84986 3.02402 0.087239 -0.043406 -0.027959 5.88134 0.00000 5.88668 -0.041187 0.000000 -0.223383 4.52338 0.00000 6.72192 -0.264853 0.000000 -0.051669 ----------------------------------------------------------------------------------- total drift: -0.041086 0.000000 -0.116811 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -665.7420571719 eV energy without entropy= -665.7155655561 energy(sigma->0) = -665.72881136 d Force = 0.3334228E+00[ 0.296E+00, 0.371E+00] d Energy = 0.3326911E+00 0.732E-03 d Force = 0.5019862E+02[ 0.505E+02, 0.499E+02] d Ewald = 0.5020011E+02-0.149E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.332691 1 .order -0.333423 -0.370848 -0.295998 (g-gl).g = 0.302E+01 g.g = 0.305E+01 gl.gl = 0.173E+01 g(Force) = 0.305E+01 g(Stress)= 0.000E+00 ortho = 0.275E-02 gamma = 1.74337 trial = 0.12129 opt step = 0.48515 (harmonic = 0.60093) maximal distance =0.06860356 next E = -666.328057 (d E = -0.91869) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1160015E+00 (-0.3428345E+02) number of electron 560.0000102 magnetization augmentation part 34.6930025 magnetization free energy = -0.655936213818E+03 energy without entropy= -0.655930389993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9108047E+00 (-0.1068234E+01) number of electron 560.0000104 magnetization augmentation part 34.4604349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3083 0.3083 free energy = -0.656847018565E+03 energy without entropy= -0.656817699482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2206508E-01 (-0.1307901E+01) number of electron 560.0000102 magnetization augmentation part 34.8131754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4648 0.7239 0.2057 free energy = -0.656824953482E+03 energy without entropy= -0.656824953479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1107113E+00 (-0.1777712E-01) number of electron 560.0000102 magnetization augmentation part 34.7326107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 0.2213 0.9952 1.8446 free energy = -0.656714242199E+03 energy without entropy= -0.656714242164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1010717E+00 (-0.4277938E-01) number of electron 560.0000102 magnetization augmentation part 34.6541440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 2.1997 0.2219 0.9159 0.9159 free energy = -0.656613170485E+03 energy without entropy= -0.656600997302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5940510E-02 (-0.5538945E-02) number of electron 560.0000103 magnetization augmentation part 34.5929577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 2.5619 0.2213 0.8691 0.9583 0.9583 free energy = -0.656619110994E+03 energy without entropy= -0.656582495665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1637449E-03 (-0.4725080E-02) number of electron 560.0000102 magnetization augmentation part 34.6804923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 2.6885 0.2212 1.1980 1.1980 0.8112 0.8112 free energy = -0.656618947249E+03 energy without entropy= -0.656618183861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5648311E-02 (-0.4591259E-03) number of electron 560.0000102 magnetization augmentation part 34.6807423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.6615 0.2213 1.3194 1.3194 0.8564 0.8564 0.7367 free energy = -0.656613298939E+03 energy without entropy= -0.656610112129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4668737E-02 (-0.1716747E-03) number of electron 560.0000102 magnetization augmentation part 34.6715337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 2.6807 0.2213 0.9753 0.9753 1.3010 1.3010 0.9162 0.9162 free energy = -0.656608630202E+03 energy without entropy= -0.656597898990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5383412E-03 (-0.1069350E-03) number of electron 560.0000102 magnetization augmentation part 34.6560873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1225 2.5341 1.6888 0.2213 1.0056 1.0056 1.0212 1.0212 0.8875 0.7174 free energy = -0.656608091860E+03 energy without entropy= -0.656589772256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1474577E-03 (-0.1776260E-04) number of electron 560.0000102 magnetization augmentation part 34.6613081 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 2.4923 2.3333 0.2213 1.1104 1.1104 0.9836 0.9836 1.0582 0.9538 0.7799 free energy = -0.656608239318E+03 energy without entropy= -0.656592153171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3683264E-03 (-0.1278771E-04) number of electron 560.0000102 magnetization augmentation part 34.6540926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 2.2927 2.2927 2.0840 0.2213 1.0477 1.0477 0.9077 0.9077 1.0570 0.8590 0.6281 free energy = -0.656608607644E+03 energy without entropy= -0.656589057345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5721310E-04 (-0.6350838E-05) number of electron 560.0000102 magnetization augmentation part 34.6540926 magnetization free energy = -0.656608664857E+03 energy without entropy= -0.656592102931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8689 2 -37.4773 3 -37.7999 4 -37.7999 5 -37.8819 6 -38.6862 7 -38.4173 8 -38.4173 9 -41.9460 10 -41.9460 11 -45.2742 12 -45.2742 13 -45.2854 14 -45.2759 15 -42.8816 16 -42.8816 17 -96.7537 18 -96.7537 19 -96.4789 20 -96.4789 21 -99.3667 22 -99.3667 23 -99.2666 24 -99.2666 25 -96.7415 26 -95.9492 27 -95.8804 28 -95.8804 29 -97.5323 30 -97.1056 31 -96.2542 32 -96.2542 33 -76.4507 34 -76.4507 35 -76.0613 36 -76.0613 37 -76.7610 38 -76.7610 39 -76.0491 40 -76.0491 41 -76.0328 42 -76.0328 43 -75.7581 44 -75.7581 45 -76.8342 46 -76.8342 47 -76.2175 48 -76.2175 49 -75.4688 50 -80.2889 51 -78.0160 52 -78.0160 53 -75.0851 54 -75.0851 55 -78.3467 56 -78.3467 57 -77.6946 58 -77.6946 59 -78.8393 60 -79.2724 61 -79.2724 62 -78.6305 63 -78.6305 64 -79.3740 65 -79.3740 66 -79.3052 67 -79.3052 68 -79.4002 69 -79.4002 70 -78.5863 71 -78.5863 72 -78.7563 73 -78.7563 74 -78.6027 75 -78.6027 76 -80.3575 77 -75.5471 78 -78.1452 79 -78.1452 80 -76.8240 81 -76.8240 82 -80.7388 83 -80.7388 84 -78.4864 85 -78.4864 86 -77.6672 87 -39.4823 88 -39.7423 89 -42.1360 90 -44.5403 91 -41.2254 92 -41.2254 93 -41.3307 94 -41.3307 95 -39.1695 96 -39.1695 97 -38.8753 98 -38.8753 99 -41.8660 100 -41.8660 101 -40.9764 102 -40.9764 103 -41.3024 104 -41.3024 105 -40.4452 106 -40.4452 107 -41.6068 108 -42.2582 109 -42.7148 110 -44.3637 111 -39.3619 112 -39.9173 113 -40.7408 114 -40.7408 115 -41.9126 116 -41.9126 117 -40.6348 118 -40.6348 119 -40.9962 120 -40.9962 121 -44.0195 122 -44.0195 123 -43.6230 124 -43.6230 125 -42.0890 126 -42.0890 127 -42.0157 128 -42.0157 129 -41.7649 130 -41.4025 E-fermi : -1.6463 XC(G=0): -4.2127 alpha+bet : -3.3226 Fermi energy: -1.6463436666 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -8.1221 2.00000 151 -8.1061 2.00000 152 -8.0826 2.00000 153 -8.0292 2.00000 154 -8.0219 2.00000 155 -7.9498 2.00000 156 -7.9343 2.00000 157 -7.8792 2.00000 158 -7.8674 2.00000 159 -7.8607 2.00000 160 -7.8509 2.00000 161 -7.8155 2.00000 162 -7.7979 2.00000 163 -7.7415 2.00000 164 -7.7216 2.00000 165 -7.6997 2.00000 166 -7.6287 2.00000 167 -7.6265 2.00000 168 -7.5661 2.00000 169 -7.4672 2.00000 170 -7.4627 2.00000 171 -7.4613 2.00000 172 -7.4327 2.00000 173 -7.3546 2.00000 174 -7.3425 2.00000 175 -7.2745 2.00000 176 -7.2698 2.00000 177 -7.2069 2.00000 178 -7.1878 2.00000 179 -7.1811 2.00000 180 -7.1132 2.00000 181 -7.0909 2.00000 182 -7.0906 2.00000 183 -7.0412 2.00000 184 -6.9624 2.00000 185 -6.8857 2.00000 186 -6.8489 2.00000 187 -6.8115 2.00000 188 -6.5639 2.00000 189 -6.0841 2.00000 190 -6.0171 2.00000 191 -5.9496 2.00000 192 -5.9181 2.00000 193 -5.9148 2.00000 194 -5.8627 2.00000 195 -5.8320 2.00000 196 -5.7986 2.00000 197 -5.7589 2.00000 198 -5.6748 2.00000 199 -5.6006 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0.071448 0.169122 0.727511 3.68964 10.75079 7.97913 -0.463787 0.353474 0.911112 3.68964 5.30481 7.97913 -0.463787 -0.353474 0.911112 9.51033 5.22010 1.92205 -0.066437 0.602327 0.323967 9.51033 10.83550 1.92205 -0.066437 -0.602327 0.323967 4.73966 2.77428 1.93880 -0.267216 -0.374824 -0.003236 4.73966 13.28132 1.93880 -0.267216 0.374824 -0.003236 1.49137 8.02780 5.61478 -0.029284 0.000000 -0.182766 7.70668 8.02780 7.08684 0.051118 0.000000 -0.028200 2.76805 14.26472 6.16452 -0.026393 -0.078318 -0.061984 2.76805 1.79088 6.16452 -0.026393 0.078318 -0.061984 6.89954 0.00000 3.94596 -0.126829 0.000000 -0.270506 0.71956 0.00000 2.68467 0.002349 0.000000 -0.174331 5.59834 6.23969 3.62388 -0.047649 -0.038530 0.051415 5.59834 9.81591 3.62388 -0.047649 0.038530 0.051415 4.41467 11.99712 8.56173 -0.082559 -0.201071 -0.172945 4.41467 4.05848 8.56173 -0.082559 0.201071 -0.172945 9.22858 12.09261 8.49978 -0.783115 0.822065 -0.474467 9.22858 3.96299 8.49978 -0.783115 -0.822065 -0.474467 7.07138 13.27240 8.42663 -0.481252 -0.465859 0.405393 7.07138 2.78320 8.42663 -0.481252 0.465859 0.405393 9.06059 14.59696 8.51969 0.373594 -0.490396 -0.281544 9.06059 1.45864 8.51969 0.373594 0.490396 -0.281544 4.37165 9.54677 8.56283 -0.103068 0.447889 -0.098421 4.37165 6.50883 8.56283 -0.103068 -0.447889 -0.098421 2.26048 10.89334 8.32381 1.049441 -0.385501 -0.625472 2.26048 5.16226 8.32381 1.049441 0.385501 -0.625472 8.44462 13.37234 6.51458 0.400252 0.382481 -0.227337 8.44462 2.68326 6.51458 0.400252 -0.382481 -0.227337 3.94633 10.77323 6.50759 -0.071049 -0.004394 -0.297653 3.94633 5.28237 6.50759 -0.071049 0.004394 -0.297653 1.68965 8.02780 9.07785 -0.163281 0.000000 -0.488195 1.98091 8.02780 0.70143 0.220294 0.000000 0.185880 7.54850 10.74709 5.66336 -0.089988 -0.150965 0.021020 7.54850 5.30851 5.66336 -0.089988 0.150965 0.021020 2.04743 13.98939 9.29538 0.427335 0.110420 0.310346 2.04743 2.06621 9.29538 0.427335 -0.110420 0.310346 6.81961 10.20177 9.41931 0.015559 0.105481 -0.149926 6.81961 5.85383 9.41931 0.015559 -0.105481 -0.149926 0.84889 11.03233 6.03885 -0.057322 -0.127125 -0.034985 0.84889 5.02327 6.03885 -0.057322 0.127125 -0.034985 2.85453 8.02780 3.06486 -0.038110 0.000000 -0.287478 3.96288 3.91841 1.32538 0.383940 0.055011 0.249858 3.96288 12.13719 1.32538 0.383940 -0.055011 0.249858 8.78739 4.09493 1.36281 0.464098 -0.147813 0.293660 8.78739 11.96067 1.36281 0.464098 0.147813 0.293660 1.35763 5.24371 1.42760 -0.179490 0.141077 0.142685 1.35763 10.81189 1.42760 -0.179490 -0.141077 0.142685 8.94444 6.52000 1.32113 -0.032906 -0.119386 0.234892 8.94444 9.53560 1.32113 -0.032906 0.119386 0.234892 4.04419 1.50231 1.26106 -0.071077 0.442376 0.000586 4.04419 14.55329 1.26106 -0.071077 -0.442376 0.000586 6.12519 2.82413 1.51856 -0.230402 -0.163334 0.240855 6.12519 13.23147 1.51856 -0.230402 0.163334 0.240855 9.53845 5.38652 3.39487 -0.275465 -0.195878 -0.993363 9.53845 10.66908 3.39487 -0.275465 0.195878 -0.993363 4.46185 2.65188 3.37202 0.193392 0.307913 -0.669697 4.46185 13.40372 3.37202 0.193392 -0.307913 -0.669697 6.75779 0.00000 0.93864 0.050497 0.000000 0.467910 6.44638 0.00000 9.35971 -0.128686 0.000000 0.176153 0.89595 2.78246 4.22332 0.029418 -0.194459 0.137586 0.89595 13.27314 4.22332 0.029418 0.194459 0.137586 6.32583 5.95820 0.64252 -0.131070 0.068374 -0.191291 6.32583 10.09740 0.64252 -0.131070 -0.068374 -0.191291 1.56432 2.18847 0.54584 -0.129796 -0.108560 0.307584 1.56432 13.86713 0.54584 -0.129796 0.108560 0.307584 7.59440 3.01614 3.91302 -0.027633 0.143556 -0.008633 7.59440 13.03946 3.91302 -0.027633 -0.143556 -0.008633 5.49514 0.00000 6.77475 0.211961 0.000000 0.087859 1.65607 8.02780 8.09115 0.034421 0.000000 0.723262 0.75351 8.02780 9.33419 -0.090616 0.000000 -0.031986 2.27740 8.02780 1.73375 0.396230 0.000000 0.141593 2.80172 8.02780 0.20060 0.343987 0.000000 -0.202130 6.83092 10.47175 5.01757 0.069752 -0.003090 0.036509 6.83092 5.58385 5.01757 0.069752 0.003090 0.036509 7.69264 9.96177 6.26047 -0.026238 0.020446 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-0.006943 1.55242 2.45695 4.96141 -0.087125 0.139335 -0.260619 1.55242 13.59865 4.96141 -0.087125 -0.139335 -0.260619 0.68879 1.94809 3.73737 -0.080533 0.130380 0.010709 0.68879 14.10751 3.73737 -0.080533 -0.130380 0.010709 5.90641 5.80237 1.51973 -0.023348 0.115670 -0.118627 5.90641 10.25323 1.51973 -0.023348 -0.115670 -0.118627 7.23176 6.21664 0.91162 -0.300307 -0.106267 -0.174362 7.23176 9.83896 0.91162 -0.300307 0.106267 -0.174362 0.76680 2.17596 1.13273 0.123129 -0.307891 -0.194128 0.76680 13.87964 1.13273 0.123129 0.307891 -0.194128 2.28879 1.67551 1.02981 -0.275857 -0.004106 -0.176788 2.28879 14.38009 1.02981 -0.275857 0.004106 -0.176788 7.48928 2.04362 4.01698 0.004169 -0.109708 0.011334 7.48928 14.01198 4.01698 0.004169 0.109708 0.011334 7.22715 3.20507 3.02127 0.133255 0.082125 0.012042 7.22715 12.85053 3.02127 0.133255 -0.082125 0.012042 5.87351 0.00000 5.87808 -0.012007 0.000000 -0.265866 4.52072 0.00000 6.71608 -0.191573 0.000000 -0.014293 ----------------------------------------------------------------------------------- total drift: 0.093583 0.000000 -0.240833 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.2802749279 eV energy without entropy= -666.2637130011 energy(sigma->0) = -666.27199396 d Force = 0.5401682E+00[ 0.192E+00, 0.888E+00] d Energy = 0.5382178E+00 0.195E-02 d Force = 0.1540151E+03[ 0.157E+03, 0.151E+03] d Ewald = 0.1540593E+03-0.443E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1539120E-01 (-0.2622192E+01) number of electron 560.0000073 magnetization augmentation part 34.6238914 magnetization free energy = -0.656593216446E+03 energy without entropy= -0.656581851229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6565267E-01 (-0.6380566E-01) number of electron 560.0000072 magnetization augmentation part 34.5613590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3717 0.3717 free energy = -0.656658869112E+03 energy without entropy= -0.656619790033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8936804E-02 (-0.1247037E-01) number of electron 560.0000073 magnetization augmentation part 34.6672479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5511 0.8985 0.2038 free energy = -0.656667805916E+03 energy without entropy= -0.656667787190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1518217E-01 (-0.1655308E-02) number of electron 560.0000073 magnetization augmentation part 34.6472789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0332 0.2297 0.9846 1.8852 free energy = -0.656652623742E+03 energy without entropy= -0.656652179984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8861195E-02 (-0.3372248E-02) number of electron 560.0000072 magnetization augmentation part 34.5850425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 2.2341 0.2346 0.8772 0.9379 free energy = -0.656643762548E+03 energy without entropy= -0.656616431746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1230990E-02 (-0.9793218E-03) number of electron 560.0000073 magnetization augmentation part 34.6333399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 2.4966 0.2351 1.0272 1.0272 0.6629 free energy = -0.656642531558E+03 energy without entropy= -0.656637002425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1623773E-02 (-0.8577999E-04) number of electron 560.0000073 magnetization augmentation part 34.6237988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1162 2.5926 1.2163 1.2163 0.2351 0.7183 0.7183 free energy = -0.656640907785E+03 energy without entropy= -0.656629254667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1050613E-03 (-0.2240582E-04) number of electron 560.0000073 magnetization augmentation part 34.6181930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1983 2.6998 1.4829 1.4829 0.2351 0.8620 0.8128 0.8128 free energy = -0.656640802724E+03 energy without entropy= -0.656625629241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7688268E-04 (-0.5547984E-05) number of electron 560.0000073 magnetization augmentation part 34.6181930 magnetization free energy = -0.656640879606E+03 energy without entropy= -0.656625385377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8740 2 -37.4851 3 -37.8416 4 -37.8416 5 -37.9009 6 -38.6926 7 -38.4224 8 -38.4224 9 -41.9542 10 -41.9542 11 -45.2645 12 -45.2645 13 -45.2811 14 -45.2500 15 -42.9718 16 -42.9718 17 -96.8139 18 -96.8139 19 -96.5332 20 -96.5332 21 -99.3698 22 -99.3698 23 -99.2795 24 -99.2795 25 -96.7788 26 -95.9711 27 -95.9114 28 -95.9114 29 -97.5578 30 -97.0962 31 -96.2539 32 -96.2539 33 -76.5420 34 -76.5420 35 -76.1038 36 -76.1038 37 -76.8319 38 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120 -40.9353 121 -43.9873 122 -43.9873 123 -43.5828 124 -43.5828 125 -42.1171 126 -42.1171 127 -42.0255 128 -42.0255 129 -41.8127 130 -41.4362 E-fermi : -1.5991 XC(G=0): -4.2091 alpha+bet : -3.3226 Fermi energy: -1.5990784943 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.5899 2.00000 2 -31.4389 2.00000 3 -31.1547 2.00000 4 -31.1546 2.00000 5 -30.6211 2.00000 6 -30.5776 2.00000 7 -30.5775 2.00000 8 -30.2233 2.00000 9 -27.6031 2.00000 10 -27.5967 2.00000 11 -27.5019 2.00000 12 -27.4964 2.00000 13 -25.2452 2.00000 14 -25.2398 2.00000 15 -25.1747 2.00000 16 -25.1726 2.00000 17 -24.7949 2.00000 18 -24.7315 2.00000 19 -24.7014 2.00000 20 -24.7008 2.00000 21 -23.6426 2.00000 22 -23.6407 2.00000 23 -23.5530 2.00000 24 -23.5519 2.00000 25 -23.5383 2.00000 26 -23.5291 2.00000 27 -23.5176 2.00000 28 -23.5144 2.00000 29 -23.4891 2.00000 30 -23.4457 2.00000 31 -23.2772 2.00000 32 -23.2639 2.00000 33 -23.2213 2.00000 34 -23.1586 2.00000 35 -23.1331 2.00000 36 -22.8412 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0.741E-02 ----------------------------------------------------------------------------------------------- 0.171E+02 0.369E-10 0.171E+03 -.952E-12 0.219E-13 -.470E-11 -.172E+02 0.000E+00 -.174E+03 0.104E+00 0.268E-11 0.328E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29885 8.02780 3.99016 -0.188918 0.000000 0.083473 4.66403 8.02780 6.29788 0.022866 0.000000 0.088534 5.59665 12.95931 6.15304 -0.029417 0.093279 -0.048282 5.59665 3.09629 6.15304 -0.029417 -0.093279 -0.048282 0.01626 0.00000 6.29822 0.122113 0.000000 0.279128 3.66553 0.00000 3.95646 -0.109100 0.000000 -0.044577 2.82641 4.95195 4.09636 0.035955 0.002297 0.235662 2.82641 11.10365 4.09636 0.035955 -0.002297 0.235662 8.98654 12.10982 5.16676 0.215659 -0.376557 -0.510734 8.98654 3.94578 5.16676 0.215659 0.376557 -0.510734 2.30835 3.97093 0.49271 0.049642 0.038500 0.168360 2.30835 12.08467 0.49271 0.049642 -0.038500 0.168360 0.11280 8.02780 0.51045 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6.12816 2.81563 1.51568 -0.389596 -0.153789 0.325141 6.12816 13.23997 1.51568 -0.389596 0.153789 0.325141 9.53920 5.38398 3.39905 -0.310778 -0.166163 -1.106489 9.53920 10.67162 3.39905 -0.310778 0.166163 -1.106489 4.46002 2.64798 3.37117 0.179112 0.360752 -0.617602 4.46002 13.40762 3.37117 0.179112 -0.360752 -0.617602 6.76706 0.00000 0.94184 -0.039776 0.000000 0.515549 6.44116 0.00000 9.36853 -0.069854 0.000000 0.097633 0.89562 2.78495 4.22191 0.036313 -0.238794 0.149423 0.89562 13.27065 4.22191 0.036313 0.238794 0.149423 6.32056 5.96407 0.63992 -0.116762 0.048654 -0.159939 6.32056 10.09153 0.63992 -0.116762 -0.048654 -0.159939 1.56244 2.18496 0.54518 -0.146425 -0.090003 0.319784 1.56244 13.87064 0.54518 -0.146425 0.090003 0.319784 7.59615 3.01783 3.91321 -0.046353 0.163952 -0.027195 7.59615 13.03777 3.91321 -0.046353 -0.163952 -0.027195 5.49492 0.00000 6.77283 0.199135 0.000000 0.092583 1.65691 8.02780 8.08802 0.054518 0.000000 1.210194 0.74768 8.02780 9.33380 -0.031981 0.000000 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-0.249031 3.83237 8.02780 3.16913 0.056229 0.000000 -0.110729 6.80628 0.00000 1.98853 0.594340 0.000000 -0.461448 7.66611 0.00000 0.58474 0.072303 0.000000 0.200933 6.27680 0.00000 8.39579 0.034905 0.000000 0.429341 5.55026 0.00000 9.74929 -0.254271 0.000000 -0.008470 1.55285 2.45719 4.96055 -0.104926 0.158452 -0.288317 1.55285 13.59841 4.96055 -0.104926 -0.158452 -0.288317 0.68699 1.94857 3.73900 -0.079566 0.153135 0.006785 0.68699 14.10703 3.73900 -0.079566 -0.153135 0.006785 5.90124 5.80155 1.51724 0.029589 0.139502 -0.169622 5.90124 10.25405 1.51724 0.029589 -0.139502 -0.169622 7.23170 6.21442 0.90468 -0.379199 -0.122469 -0.166748 7.23170 9.84118 0.90468 -0.379199 0.122469 -0.166748 0.76298 2.17261 1.13065 0.154760 -0.319328 -0.206101 0.76298 13.88299 1.13065 0.154760 0.319328 -0.206101 2.28912 1.67264 1.02837 -0.286289 -0.004091 -0.176584 2.28912 14.38296 1.02837 -0.286289 0.004091 -0.176584 7.48908 2.04622 4.01611 0.008838 -0.140445 0.020982 7.48908 14.00938 4.01611 0.008838 0.140445 0.020982 7.22924 3.20489 3.02051 0.146339 0.092929 0.021916 7.22924 12.85071 3.02051 0.146339 -0.092929 0.021916 5.87135 0.00000 5.87570 -0.002481 0.000000 -0.278686 4.51998 0.00000 6.71446 -0.170331 0.000000 -0.003534 ----------------------------------------------------------------------------------- total drift: -0.011875 0.000000 -0.272370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.3073293115 eV energy without entropy= -666.2918350825 energy(sigma->0) = -666.29958220 d Force = 0.2682236E-01[ 0.463E-03, 0.532E-01] d Energy = 0.2705438E-01-0.232E-03 d Force = 0.4346088E+02[ 0.436E+02, 0.433E+02] d Ewald = 0.4346189E+02-0.101E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2238660E+00 (-0.4202368E+01) number of electron 560.0000048 magnetization augmentation part 34.6554843 magnetization free energy = -0.656864668746E+03 energy without entropy= -0.656855467043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9598623E-01 (-0.1080194E+00) number of electron 560.0000047 magnetization augmentation part 34.6138480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 1.0380 free energy = -0.656960654978E+03 energy without entropy= -0.656937149546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2036886E-01 (-0.1171351E-01) number of electron 560.0000048 magnetization augmentation part 34.6717559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 1.1572 0.5061 free energy = -0.656981023834E+03 energy without entropy= -0.656981023822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2699662E-01 (-0.4828777E-02) number of electron 560.0000048 magnetization augmentation part 34.6569145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0455 1.5317 0.8024 0.8024 free energy = -0.656954027217E+03 energy without entropy= -0.656953552320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2187350E-01 (-0.4374436E-02) number of electron 560.0000045 magnetization augmentation part 34.5172430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 1.9229 0.9866 0.3634 0.3634 free energy = -0.656975900720E+03 energy without entropy= -0.656931505259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2387017E-01 (-0.3463777E-02) number of electron 560.0000048 magnetization augmentation part 34.6581388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 2.0933 0.8692 0.8692 0.4115 0.3081 free energy = -0.656952030545E+03 energy without entropy= -0.656951744085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2537937E-02 (-0.5203935E-03) number of electron 560.0000048 magnetization augmentation part 34.6582102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 2.2725 1.0736 1.0736 0.7091 0.3367 0.3367 free energy = -0.656954568482E+03 energy without entropy= -0.656954373587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2182368E-02 (-0.6480655E-04) number of electron 560.0000048 magnetization augmentation part 34.6573801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9794 2.3754 1.1532 1.1532 0.7298 0.7298 0.3573 0.3573 free energy = -0.656952386115E+03 energy without entropy= -0.656951872626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1708975E-02 (-0.3803718E-04) number of electron 560.0000048 magnetization augmentation part 34.6560995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0995 2.5895 1.7872 1.1779 0.8987 0.8250 0.8250 0.3463 0.3463 free energy = -0.656950677140E+03 energy without entropy= -0.656949564678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2127505E-02 (-0.2777739E-04) number of electron 560.0000048 magnetization augmentation part 34.6533850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1149 2.5693 1.6610 1.6610 0.3480 0.3480 0.8714 0.8714 0.9791 0.7244 free energy = -0.656948549635E+03 energy without entropy= -0.656945551760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.9482351E-03 (-0.2553028E-04) number of electron 560.0000048 magnetization augmentation part 34.6503539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 2.5486 2.0024 1.6447 1.0719 0.9599 0.9599 0.3473 0.3473 0.6549 0.6549 free energy = -0.656947601399E+03 energy without entropy= -0.656942623837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.4709151E-03 (-0.3633123E-05) number of electron 560.0000048 magnetization augmentation part 34.6476588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 2.7849 2.7849 1.6780 1.4266 0.3475 0.3475 0.9500 0.9500 0.9659 0.7443 0.7443 free energy = -0.656947130484E+03 energy without entropy= -0.656940290521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3104988E-03 (-0.1262112E-04) number of electron 560.0000048 magnetization augmentation part 34.6402218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 3.0114 3.0114 2.2684 1.2390 1.2390 0.9687 0.9687 0.3475 0.3475 0.8000 0.7321 0.7321 free energy = -0.656946819986E+03 energy without entropy= -0.656935513895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.6278951E-04 (-0.7174712E-05) number of electron 560.0000048 magnetization augmentation part 34.6402218 magnetization free energy = -0.656946882775E+03 energy without entropy= -0.656934884981E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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0.00000 0.00000 vdW -9.65935 -10.98110 -7.94762 0.00000 -0.00000 0.27103 ------------------------------------------------------------------------------------- Total 4.83569 7.04937 -5.00043 0.00000 0.00000 -2.66862 in kB 2.18505 3.18531 -2.25949 0.00000 0.00000 -1.20584 external pressure = 1.04 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.29244 8.02780 3.99851 -0.201211 0.000000 0.059647 4.66202 8.02780 6.30832 0.015322 0.000000 0.069119 5.59628 12.96045 6.15812 -0.030217 0.095302 -0.087770 5.59628 3.09515 6.15812 -0.030217 -0.095302 -0.087770 0.01618 0.00000 6.31532 0.126334 0.000000 0.235863 3.66179 0.00000 3.96419 -0.104317 0.000000 -0.076583 2.82793 4.95295 4.11181 0.045827 -0.006261 0.200436 2.82793 11.10265 4.11181 0.045827 0.006261 0.200436 8.98843 12.10976 5.17005 0.183861 -0.360265 -0.537785 8.98843 3.94584 5.17005 0.183861 0.360265 -0.537785 2.30678 3.96751 0.50562 0.039231 0.090737 0.255625 2.30678 12.08809 0.50562 0.039231 -0.090737 0.255625 0.11915 8.02780 0.52601 -0.263710 0.000000 0.523627 4.91243 0.00000 0.56877 0.417617 0.000000 0.307179 6.08475 12.01124 9.40089 -0.063479 0.317066 -0.272802 6.08475 4.04436 9.40089 -0.063479 -0.317066 -0.272802 8.54215 13.31832 8.03793 -0.242347 0.104925 0.012084 8.54215 2.73728 8.03793 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2.45908 4.95664 -0.057365 0.126233 -0.232083 1.55224 13.59652 4.95664 -0.057365 -0.126233 -0.232083 0.68424 1.95066 3.74082 -0.096120 0.093612 -0.037015 0.68424 14.10494 3.74082 -0.096120 -0.093612 -0.037015 5.89601 5.80211 1.51282 0.050452 0.150083 -0.190767 5.89601 10.25349 1.51282 0.050452 -0.150083 -0.190767 7.22771 6.21077 0.89550 -0.349385 -0.109699 -0.140827 7.22771 9.84483 0.89550 -0.349385 0.109699 -0.140827 0.76047 2.16570 1.12629 -0.001258 -0.328503 -0.076334 0.76047 13.88990 1.12629 -0.001258 0.328503 -0.076334 2.28652 1.66952 1.02501 -0.239764 -0.063758 -0.112515 2.28652 14.38608 1.02501 -0.239764 0.063758 -0.112515 7.48895 2.04756 4.01540 0.024280 -0.042861 0.017710 7.48895 14.00804 4.01540 0.024280 0.042861 0.017710 7.23300 3.20565 3.01992 0.130625 0.110832 -0.023600 7.23300 12.84995 3.01992 0.130625 -0.110832 -0.023600 5.86900 0.00000 5.87027 -0.029620 0.000000 -0.176832 4.51743 0.00000 6.71269 0.020409 0.000000 0.021819 ----------------------------------------------------------------------------------- total drift: 0.061504 0.000000 -0.100608 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.5998484444 eV energy without entropy= -666.5878506500 energy(sigma->0) = -666.59384955 d Force = 0.2915881E+00[ 0.214E+00, 0.369E+00] d Energy = 0.2925191E+00-0.931E-03 d Force =-0.2384263E+02[-0.237E+02,-0.240E+02] d Ewald =-0.2384402E+02 0.139E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.292519 1 .order -0.291588 -0.369016 -0.214160 (g-gl).g = 0.154E+01 g.g = 0.172E+01 gl.gl = 0.305E+01 g(Force) = 0.172E+01 g(Stress)= 0.000E+00 ortho = 0.460E-02 gamma = 0.50431 trial = 0.21418 opt step = 0.48790 (harmonic = 0.51039) maximal distance =0.03896865 next E = -666.738634 (d E = -0.43131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2570802E-01 (-0.6863535E+01) number of electron 560.0000051 magnetization augmentation part 34.6778159 magnetization free energy = -0.656972528008E+03 energy without entropy= -0.656965116033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1540566E+00 (-0.1764649E+00) number of electron 560.0000051 magnetization augmentation part 34.6724354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0952 1.0952 free energy = -0.657126584649E+03 energy without entropy= -0.657121612955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1250093E-01 (-0.5600730E-02) number of electron 560.0000050 magnetization augmentation part 34.6464155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 0.9304 1.2988 free energy = -0.657114083716E+03 energy without entropy= -0.657098034831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4478478E-02 (-0.4156245E-02) number of electron 560.0000051 magnetization augmentation part 34.6838111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 1.9130 1.0039 0.4155 free energy = -0.657118562194E+03 energy without entropy= -0.657118559657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6692625E-02 (-0.1582760E-02) number of electron 560.0000051 magnetization augmentation part 34.6772500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 2.1243 0.9454 0.6852 0.6852 free energy = -0.657111869569E+03 energy without entropy= -0.657111793624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3988410E-02 (-0.9029341E-03) number of electron 560.0000051 magnetization augmentation part 34.6708017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 2.1800 0.9804 0.9804 0.9126 0.5349 free energy = -0.657107881158E+03 energy without entropy= -0.657106017215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7240535E-03 (-0.1096157E-03) number of electron 560.0000051 magnetization augmentation part 34.6666867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 2.4927 1.1820 1.1820 0.9669 0.9669 0.5290 free energy = -0.657107157105E+03 energy without entropy= -0.657102223096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1865791E-04 (-0.2731819E-04) number of electron 560.0000051 magnetization augmentation part 34.6666867 magnetization free energy = -0.657107138447E+03 energy without entropy= -0.657099037923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8949 2 -37.4503 3 -37.8332 4 -37.8332 5 -37.8506 6 -38.6668 7 -38.3570 8 -38.3570 9 -41.9506 10 -41.9506 11 -45.2353 12 -45.2353 13 -45.2901 14 -45.2718 15 -43.1153 16 -43.1153 17 -96.9479 18 -96.9479 19 -96.6463 20 -96.6463 21 -99.3030 22 -99.3030 23 -99.1995 24 -99.1995 25 -96.8418 26 -96.0403 27 -95.9073 28 -95.9073 29 -97.5296 30 -97.0284 31 -96.1902 32 -96.1902 33 -76.7491 34 -76.7491 35 -76.4630 36 -76.4630 37 -76.9347 38 -76.9347 39 -76.3088 40 -76.3088 41 -76.1095 42 -76.1095 43 -76.2153 44 -76.2153 45 -76.7622 46 -76.7622 47 -76.0485 48 -76.0485 49 -75.6383 50 -80.0603 51 -78.0712 52 -78.0712 53 -74.8658 54 -74.8658 55 -78.4742 56 -78.4742 57 -77.8295 58 -77.8295 59 -78.8651 60 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(eV/Angst) ----------------------------------------------------------------------------------- 8.28425 8.02780 4.00919 -0.217064 0.000000 0.025885 4.65945 8.02780 6.32165 0.010304 0.000000 0.028852 5.59580 12.96190 6.16461 -0.029842 0.094337 -0.147257 5.59580 3.09370 6.16461 -0.029842 -0.094337 -0.147257 0.01608 0.00000 6.33718 0.141824 0.000000 0.166610 3.65702 0.00000 3.97406 -0.089641 0.000000 -0.130422 2.82988 4.95423 4.13156 0.061118 -0.010791 0.146993 2.82988 11.10137 4.13156 0.061118 0.010791 0.146993 8.99085 12.10968 5.17426 0.141871 -0.337061 -0.573031 8.99085 3.94592 5.17426 0.141871 0.337061 -0.573031 2.30478 3.96315 0.52211 0.028607 0.164034 0.360070 2.30478 12.09245 0.52211 0.028607 -0.164034 0.360070 0.12726 8.02780 0.54588 -0.255070 0.000000 0.557676 4.92262 0.00000 0.59002 0.341996 0.000000 0.370393 6.08500 12.01469 9.38573 -0.130060 0.219798 -0.238719 6.08500 4.04091 9.38573 -0.130060 -0.219798 -0.238719 8.54552 13.31693 8.04510 -0.861408 0.661160 -0.902883 8.54552 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----------------------------------------------------------------------------------- total drift: 0.004369 0.000000 -0.298186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -666.7428553427 eV energy without entropy= -666.7347548192 energy(sigma->0) = -666.73880508 d Force = 0.1424702E+00[ 0.113E-01, 0.274E+00] d Energy = 0.1430069E+00-0.537E-03 d Force =-0.3008144E+02[-0.299E+02,-0.303E+02] d Ewald =-0.3008448E+02 0.304E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2466489E+00 (-0.4651275E+01) number of electron 560.0000062 magnetization augmentation part 34.7289647 magnetization free energy = -0.657353806054E+03 energy without entropy= -0.657353412378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9373262E-01 (-0.1172152E+00) number of electron 560.0000062 magnetization augmentation part 34.7032505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 free energy = -0.657447538673E+03 energy without entropy= -0.657442747382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8391430E-02 (-0.4194539E-02) number of electron 560.0000062 magnetization augmentation part 34.7124765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3023 1.0329 1.5716 free energy = -0.657439147243E+03 energy without entropy= -0.657435688097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1813270E-02 (-0.1653238E-02) number of electron 560.0000062 magnetization augmentation part 34.7098262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2058 1.9137 0.8519 0.8519 free energy = -0.657437333973E+03 energy without entropy= -0.657430285510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7328864E-04 (-0.3488409E-03) number of electron 560.0000062 magnetization augmentation part 34.7182170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 2.2289 0.9738 0.9738 0.4769 free energy = -0.657437260684E+03 energy without entropy= -0.657435342583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3055149E-03 (-0.1767301E-03) number of electron 560.0000062 magnetization augmentation part 34.7107016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1689 2.5034 1.0729 1.0729 0.7814 0.4138 free energy = -0.657436955170E+03 energy without entropy= -0.657431629246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4766126E-04 (-0.2264573E-04) number of electron 560.0000062 magnetization augmentation part 34.7107016 magnetization free energy = -0.657437002831E+03 energy without entropy= -0.657432468423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8896 2 -37.5072 3 -37.8588 4 -37.8588 5 -37.8313 6 -38.6589 7 -38.3485 8 -38.3485 9 -41.9717 10 -41.9717 11 -45.2691 12 -45.2691 13 -45.3076 14 -45.3255 15 -43.1214 16 -43.1214 17 -96.9511 18 -96.9511 19 -96.6635 20 -96.6635 21 -99.2989 22 -99.2989 23 -99.1826 24 -99.1826 25 -96.8629 26 -96.0797 27 -95.9002 28 -95.9002 29 -97.5389 30 -97.0456 31 -96.1889 32 -96.1889 33 -76.7809 34 -76.7809 35 -76.4118 36 -76.4118 37 -76.9812 38 -76.9812 39 -76.3234 40 -76.3234 41 -76.2210 42 -76.2210 43 -76.1232 44 -76.1232 45 -76.7918 46 -76.7918 47 -76.1081 48 -76.1081 49 -75.6624 50 -79.9780 51 -78.0867 52 -78.0867 53 -74.8409 54 -74.8409 55 -78.5005 56 -78.5005 57 -77.8187 58 -77.8187 59 -78.8994 60 -79.1655 61 -79.1655 62 -78.5101 63 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1.55091 2.46420 4.94626 0.077611 0.037738 -0.070129 1.55091 13.59140 4.94626 0.077611 -0.037738 -0.070129 0.67686 1.95555 3.74398 -0.120143 -0.012670 -0.105767 0.67686 14.10005 3.74398 -0.120143 0.012670 -0.105767 5.88508 5.80506 1.50066 0.033627 0.151019 -0.151514 5.88508 10.25054 1.50066 0.033627 -0.151019 -0.151514 7.21551 6.20159 0.87381 -0.273417 -0.070601 -0.101114 7.21551 9.85401 0.87381 -0.273417 0.070601 -0.101114 0.75269 2.14668 1.11750 -0.204977 -0.347191 0.101052 0.75269 13.90892 1.11750 -0.204977 0.347191 0.101052 2.27885 1.66105 1.01716 -0.131609 -0.183346 0.011768 2.27885 14.39455 1.01716 -0.131609 0.183346 0.011768 7.48913 2.05140 4.01397 0.039695 0.080629 0.014620 7.48913 14.00420 4.01397 0.039695 -0.080629 0.014620 7.24258 3.20874 3.01779 0.108536 0.126760 -0.042745 7.24258 12.84686 3.01779 0.108536 -0.126760 -0.042745 5.86310 0.00000 5.85765 -0.081998 0.000000 0.016578 4.51438 0.00000 6.70932 0.244328 0.000000 0.058759 ----------------------------------------------------------------------------------- total drift: 0.014454 0.000000 -0.035060 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.0569766220 eV energy without entropy= -667.0524422146 energy(sigma->0) = -667.05470942 d Force = 0.3145483E+00[ 0.241E+00, 0.388E+00] d Energy = 0.3141213E+00 0.427E-03 d Force =-0.3459906E+02[-0.343E+02,-0.349E+02] d Ewald =-0.3460303E+02 0.398E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.314121 1 .order -0.314548 -0.388009 -0.241087 (g-gl).g = 0.165E+01 g.g = 0.177E+01 gl.gl = 0.172E+01 g(Force) = 0.177E+01 g(Stress)= 0.000E+00 ortho = 0.411E-01 gamma = 0.96181 trial = 0.21459 opt step = 0.56673 (harmonic = 0.56673) maximal distance =0.05483465 next E = -667.255206 (d E = -0.51235) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1205704E-01 (-0.1253628E+02) number of electron 559.9999987 magnetization augmentation part 34.8083477 magnetization free energy = -0.657424898127E+03 energy without entropy= -0.657424893387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2598043E+00 (-0.3172174E+00) number of electron 559.9999988 magnetization augmentation part 34.7862828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 1.0978 free energy = -0.657684702463E+03 energy without entropy= -0.657684619135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2292281E-01 (-0.1191443E-01) number of electron 559.9999988 magnetization augmentation part 34.7820568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3174 1.0261 1.6087 free energy = -0.657661779651E+03 energy without entropy= -0.657660024630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4938421E-02 (-0.4359765E-02) number of electron 559.9999988 magnetization augmentation part 34.7881295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.0527 0.9441 0.9441 free energy = -0.657656841230E+03 energy without entropy= -0.657654912515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3692207E-03 (-0.6688762E-03) number of electron 559.9999988 magnetization augmentation part 34.7838476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 2.4384 1.0699 1.0699 0.8271 free energy = -0.657656472009E+03 energy without entropy= -0.657653923327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3384095E-03 (-0.2294027E-03) number of electron 559.9999988 magnetization augmentation part 34.7836807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3176 2.5529 1.1470 1.1470 0.8706 0.8706 free energy = -0.657656810419E+03 energy without entropy= -0.657654502701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2160943E-03 (-0.2565282E-04) number of electron 559.9999988 magnetization augmentation part 34.7830787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.7402 1.5459 1.1713 0.9543 0.9543 0.7392 free energy = -0.657657026513E+03 energy without entropy= -0.657654167801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2873305E-03 (-0.2376253E-04) number of electron 559.9999988 magnetization augmentation part 34.7840149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 2.6747 1.8647 0.9688 0.9688 1.1376 0.8572 0.6212 free energy = -0.657657313844E+03 energy without entropy= -0.657654915354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1875284E-03 (-0.5534145E-05) number of electron 559.9999988 magnetization augmentation part 34.7833733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 2.5758 2.2850 1.1804 1.1804 0.9981 0.9981 0.8941 0.5484 free energy = -0.657657501372E+03 energy without entropy= -0.657654707873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2206534E-03 (-0.3794595E-05) number of electron 559.9999988 magnetization augmentation part 34.7836366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 2.7349 2.3060 1.4280 1.4280 0.9575 0.9575 0.9218 0.9218 0.5562 free energy = -0.657657722025E+03 energy without entropy= -0.657654953495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1968042E-03 (-0.3824393E-05) number of electron 559.9999988 magnetization augmentation part 34.7837162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.9643 2.4510 1.6994 1.3688 0.9998 0.9998 0.9399 0.9399 0.8546 0.5551 free energy = -0.657657918830E+03 energy without entropy= -0.657655116525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1682781E-03 (-0.3483887E-05) number of electron 559.9999988 magnetization augmentation part 34.7837361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 3.5555 2.8226 1.8627 0.9843 0.9843 1.2691 1.2691 1.0379 0.9257 0.8032 0.5577 free energy = -0.657658087108E+03 energy without entropy= -0.657655218797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.9519899E-04 (-0.2385369E-05) number of electron 559.9999988 magnetization augmentation part 34.7837361 magnetization free energy = -0.657658182307E+03 energy without entropy= -0.657655292621E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8945 2 -37.6347 3 -37.9234 4 -37.9234 5 -37.8157 6 -38.6631 7 -38.3477 8 -38.3477 9 -42.0182 10 -42.0182 11 -45.3327 12 -45.3327 13 -45.3375 14 -45.4312 15 -43.1482 16 -43.1482 17 -96.9722 18 -96.9722 19 -96.7155 20 -96.7155 21 -99.3068 22 -99.3068 23 -99.1736 24 -99.1736 25 -96.9073 26 -96.1627 27 -95.9061 28 -95.9061 29 -97.5754 30 -97.0945 31 -96.2045 32 -96.2045 33 -76.8444 34 -76.8444 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117 -40.5908 118 -40.5908 119 -40.9552 120 -40.9552 121 -44.0947 122 -44.0947 123 -43.7308 124 -43.7308 125 -42.0732 126 -42.0732 127 -42.0525 128 -42.0525 129 -41.7784 130 -41.3729 E-fermi : -1.4078 XC(G=0): -4.1535 alpha+bet : -3.3226 Fermi energy: -1.4078317270 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.6123 2.00000 2 -31.4133 2.00000 3 -31.0845 2.00000 4 -31.0844 2.00000 5 -30.6617 2.00000 6 -30.6616 2.00000 7 -30.5439 2.00000 8 -30.3726 2.00000 9 -27.8254 2.00000 10 -27.8194 2.00000 11 -27.6599 2.00000 12 -27.6542 2.00000 13 -25.4690 2.00000 14 -25.4681 2.00000 15 -25.3499 2.00000 16 -25.3438 2.00000 17 -25.1772 2.00000 18 -25.1772 2.00000 19 -24.8159 2.00000 20 -24.3877 2.00000 21 -23.7970 2.00000 22 -23.7721 2.00000 23 -23.6834 2.00000 24 -23.6776 2.00000 25 -23.6359 2.00000 26 -23.6191 2.00000 27 -23.5588 2.00000 28 -23.5214 2.00000 29 -23.4785 2.00000 30 -23.4775 2.00000 31 -23.3358 2.00000 32 -23.3186 2.00000 33 -23.2914 2.00000 34 -23.1783 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0.100E+00 -.428E-03 -.625E-14 0.381E-03 ----------------------------------------------------------------------------------------------- 0.450E+02 -.373E-11 0.182E+03 -.426E-12 -.261E-13 0.617E-11 -.452E+02 0.000E+00 -.182E+03 -.304E-02 0.433E-12 0.166E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.26200 8.02780 4.03115 -0.194902 0.000000 -0.041897 4.65461 8.02780 6.34900 0.007829 0.000000 -0.084983 5.59404 12.96738 6.17350 -0.031299 0.131179 -0.249544 5.59404 3.08822 6.17350 -0.031299 -0.131179 -0.249544 0.01975 0.00000 6.38528 0.222120 0.000000 0.076802 3.64506 0.00000 3.99015 -0.062418 0.000000 -0.186632 2.83544 4.95647 4.17490 0.049885 -0.045924 0.045211 2.83544 11.09913 4.17490 0.049885 0.045924 0.045211 8.99954 12.10032 5.16698 0.066167 -0.243698 -0.438714 8.99954 3.95528 5.16698 0.066167 0.243698 -0.438714 2.30157 3.95893 0.56479 0.141016 0.303726 0.501081 2.30157 12.09667 0.56479 0.141016 -0.303726 0.501081 0.13643 8.02780 0.60072 0.052453 0.000000 0.497068 4.95224 0.00000 0.64246 0.088504 0.000000 0.432441 6.08194 12.02756 9.34901 -0.220128 -0.086221 0.054801 6.08194 4.02804 9.34901 -0.220128 0.086221 0.054801 8.52868 13.33224 8.03471 -0.347899 -0.028388 -0.618415 8.52868 2.72336 8.03471 -0.347899 0.028388 -0.618415 3.70567 10.77324 7.97793 -1.018692 0.484367 -0.803865 3.70567 5.28236 7.97793 -1.018692 -0.484367 -0.803865 9.49411 5.23220 1.90945 0.701647 0.637250 0.834031 9.49411 10.82340 1.90945 0.701647 -0.637250 0.834031 4.73402 2.77128 1.90987 -0.465800 0.131308 0.847548 4.73402 13.28432 1.90987 -0.465800 -0.131308 0.847548 1.49025 8.02780 5.53303 -0.052866 0.000000 -0.014200 7.71962 8.02780 7.07144 0.033533 0.000000 0.145490 2.76602 14.25420 6.11630 0.060665 -0.078024 0.181927 2.76602 1.80140 6.11630 0.060665 0.078024 0.181927 6.87503 0.00000 3.85210 -0.122154 0.000000 0.203094 0.72264 0.00000 2.61468 -0.043272 0.000000 -0.042540 5.58357 6.23437 3.61440 -0.015261 -0.010551 0.120002 5.58357 9.82123 3.61440 -0.015261 0.010551 0.120002 4.36364 12.03826 8.54189 0.318608 0.111940 0.159929 4.36364 4.01734 8.54189 0.318608 -0.111940 0.159929 9.16674 12.10058 8.45925 -0.272056 -0.483418 0.219792 9.16674 3.95502 8.45925 -0.272056 0.483418 0.219792 7.04145 13.31949 8.41810 0.329671 0.041818 0.085696 7.04145 2.73611 8.41810 0.329671 -0.041818 0.085696 9.13784 14.55621 8.50442 -0.015436 0.370352 0.343641 9.13784 1.49939 8.50442 -0.015436 -0.370352 0.343641 4.39493 9.60996 8.55284 0.592786 -0.668053 0.658240 4.39493 6.44564 8.55284 0.592786 0.668053 0.658240 2.27279 10.82442 8.26309 0.357749 0.024741 -0.073120 2.27279 5.23118 8.26309 0.357749 -0.024741 -0.073120 8.47955 13.40760 6.50475 -0.069568 0.281777 0.039882 8.47955 2.64800 6.50475 -0.069568 -0.281777 0.039882 3.96498 10.77249 6.49581 0.149731 0.142312 0.043262 3.96498 5.28311 6.49581 0.149731 -0.142312 0.043262 1.65506 8.02780 9.08527 0.218413 0.000000 1.457928 2.04037 8.02780 0.70377 0.060697 0.000000 -0.152052 7.55457 10.72719 5.65398 0.008531 0.192243 0.030351 7.55457 5.32841 5.65398 0.008531 -0.192243 0.030351 2.08966 14.04314 9.32929 0.181153 0.002916 -0.153744 2.08966 2.01246 9.32929 0.181153 -0.002916 -0.153744 6.81727 10.18869 9.42331 -0.287163 0.381350 0.103900 6.81727 5.86691 9.42331 -0.287163 -0.381350 0.103900 0.85620 11.03579 6.05705 -0.126044 -0.005689 0.041124 0.85620 5.01981 6.05705 -0.126044 0.005689 0.041124 2.84287 8.02780 3.02058 0.220888 0.000000 -0.035594 4.03574 3.97207 1.32560 -0.394751 0.061579 -0.220723 4.03574 12.08353 1.32560 -0.394751 -0.061579 -0.220723 8.85885 4.06777 1.37545 -0.250801 -0.982715 -0.400751 8.85885 11.98783 1.37545 -0.250801 0.982715 -0.400751 1.34899 5.32043 1.44723 0.158145 -0.096374 -0.346622 1.34899 10.73517 1.44723 0.158145 0.096374 -0.346622 8.86756 6.49087 1.31502 0.129373 0.424276 -0.032334 8.86756 9.56473 1.31502 0.129373 -0.424276 -0.032334 3.99581 1.54973 1.23445 0.068478 -0.382246 -0.442061 3.99581 14.50587 1.23445 0.068478 0.382246 -0.442061 6.11407 2.76045 1.52441 0.693700 -0.210478 -0.290079 6.11407 13.29515 1.52441 0.693700 0.210478 -0.290079 9.51834 5.36505 3.37091 -0.390059 0.118497 -0.174169 9.51834 10.69055 3.37091 -0.390059 -0.118497 -0.174169 4.45958 2.65441 3.33905 -0.007907 0.202986 -0.256354 4.45958 13.40119 3.33905 -0.007907 -0.202986 -0.256354 6.81667 0.00000 0.98067 0.014637 0.000000 -0.527962 6.40853 0.00000 9.42923 -0.113641 0.000000 0.344614 0.89349 2.78608 4.22334 -0.313931 0.210335 -0.208520 0.89349 13.26952 4.22334 -0.313931 -0.210335 -0.208520 6.27996 5.99551 0.61361 -0.261786 -0.076624 -0.342472 6.27996 10.06009 0.61361 -0.261786 0.076624 -0.342472 1.54851 2.16719 0.55341 -0.044210 0.406245 -0.285678 1.54851 13.88841 0.55341 -0.044210 -0.406245 -0.285678 7.60083 3.03150 3.91497 -0.080335 -0.143322 0.004566 7.60083 13.02410 3.91497 -0.080335 0.143322 0.004566 5.49950 0.00000 6.76243 -0.020937 0.000000 -0.328696 1.66409 8.02780 8.13796 -0.025673 0.000000 -1.246867 0.72197 8.02780 9.32642 -0.352232 0.000000 -0.006761 2.36910 8.02780 1.76018 0.219595 0.000000 0.076169 2.85184 8.02780 0.17738 0.024832 0.000000 -0.074625 6.82542 10.46498 5.02061 -0.025265 -0.042610 -0.077441 6.82542 5.59062 5.02061 -0.025265 0.042610 -0.077441 7.69165 9.95502 6.25944 -0.007130 -0.137603 0.029260 7.69165 6.10058 6.25944 -0.007130 0.137603 0.029260 2.45862 13.75625 8.46769 -0.088881 0.013909 0.407148 2.45862 2.29935 8.46769 -0.088881 -0.013909 0.407148 1.14953 14.24813 9.11450 0.359334 0.026098 0.178289 1.14953 1.80747 9.11450 0.359334 -0.026098 0.178289 7.63473 10.16028 8.88582 0.012893 -0.362751 -0.041546 7.63473 5.89532 8.88582 0.012893 0.362751 -0.041546 6.04539 9.67896 8.99799 0.228738 0.049777 0.001966 6.04539 6.37664 8.99799 0.228738 -0.049777 0.001966 0.91582 10.05506 5.98350 -0.042768 -0.005479 -0.013383 0.91582 6.00054 5.98350 -0.042768 0.005479 -0.013383 1.22798 11.20866 6.97657 0.152170 -0.060507 0.109040 1.22798 4.84694 6.97657 0.152170 0.060507 0.109040 2.39084 8.02780 3.94902 -0.082105 0.000000 -0.321930 3.82332 8.02780 3.14259 -0.001146 0.000000 -0.080092 6.89460 0.00000 1.99947 0.469817 0.000000 0.365062 7.70449 0.00000 0.60051 0.118310 0.000000 0.056201 6.30011 0.00000 8.45545 -0.038686 0.000000 0.173524 5.49650 0.00000 9.76246 -0.161972 0.000000 -0.059238 1.55003 2.46864 4.93741 0.204591 -0.041883 0.079338 1.55003 13.58696 4.93741 0.204591 0.041883 0.079338 0.67053 1.95917 3.74535 -0.124149 -0.062695 -0.130588 0.67053 14.09643 3.74535 -0.124149 0.062695 -0.130588 5.87814 5.80873 1.48999 -0.038873 0.129644 -0.044836 5.87814 10.24687 1.48999 -0.038873 -0.129644 -0.044836 7.20385 6.19418 0.85749 -0.210481 -0.031285 -0.095338 7.20385 9.86142 0.85749 -0.210481 0.031285 -0.095338 0.74518 2.12995 1.11223 -0.191941 -0.354626 0.107255 0.74518 13.92565 1.11223 -0.191941 0.354626 0.107255 2.27170 1.65371 1.01135 -0.053044 -0.255130 0.078037 2.27170 14.40189 1.01135 -0.053044 0.255130 0.078037 7.48969 2.05487 4.01314 0.032213 0.083230 0.011914 7.48969 14.00073 4.01314 0.032213 -0.083230 0.011914 7.25043 3.21221 3.01554 0.103719 0.116424 0.018696 7.25043 12.84339 3.01554 0.103719 -0.116424 0.018696 5.85835 0.00000 5.84832 -0.114102 0.000000 0.120380 4.51473 0.00000 6.70749 0.223870 0.000000 0.064038 ----------------------------------------------------------------------------------- total drift: -0.132491 -0.000000 0.060682 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.2517862942 eV energy without entropy= -667.2488966084 energy(sigma->0) = -667.25034145 d Force = 0.1937074E+00[-0.819E-02, 0.396E+00] d Energy = 0.1948097E+00-0.110E-02 d Force =-0.5538743E+02[-0.545E+02,-0.563E+02] d Ewald =-0.5540476E+02 0.173E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1554678E+00 (-0.6604152E+01) number of electron 559.9999980 magnetization augmentation part 34.7947864 magnetization free energy = -0.657813554864E+03 energy without entropy= -0.657813553829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1385275E+00 (-0.1674436E+00) number of electron 559.9999980 magnetization augmentation part 34.8006043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 1.0858 free energy = -0.657952082318E+03 energy without entropy= -0.657952077601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1380938E-01 (-0.5592027E-02) number of electron 559.9999980 magnetization augmentation part 34.7896059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 1.0943 1.5333 free energy = -0.657938272938E+03 energy without entropy= -0.657938212703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4078337E-02 (-0.2014647E-02) number of electron 559.9999980 magnetization augmentation part 34.7887322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 1.9469 1.0395 1.0395 free energy = -0.657934194601E+03 energy without entropy= -0.657934126958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4851946E-03 (-0.4088417E-03) number of electron 559.9999980 magnetization augmentation part 34.7869942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3437 2.3602 1.1116 1.1116 0.7915 free energy = -0.657933709406E+03 energy without entropy= -0.657933599449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1002960E-03 (-0.8468153E-04) number of electron 559.9999980 magnetization augmentation part 34.7877833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.4949 1.1894 1.1894 0.9453 0.9453 free energy = -0.657933809702E+03 energy without entropy= -0.657933666507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2324510E-03 (-0.1583737E-04) number of electron 559.9999980 magnetization augmentation part 34.7877392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.7993 2.0222 0.9959 0.9959 1.0631 0.8819 free energy = -0.657934042153E+03 energy without entropy= -0.657933862224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.4198995E-03 (-0.2058887E-04) number of electron 559.9999980 magnetization augmentation part 34.7876798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 2.8340 1.9469 1.3586 1.0244 1.0244 1.0038 0.8722 free energy = -0.657934462053E+03 energy without entropy= -0.657934221354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2720140E-03 (-0.7912844E-05) number of electron 559.9999980 magnetization augmentation part 34.7873976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.9096 2.1821 1.1800 1.1800 1.0360 1.0360 0.8141 0.8141 free energy = -0.657934734067E+03 energy without entropy= -0.657934454360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1849762E-03 (-0.2548720E-05) number of electron 559.9999980 magnetization augmentation part 34.7874609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 3.3996 2.4584 1.4183 1.4183 0.8635 0.9297 0.9297 0.9681 0.9681 free energy = -0.657934919043E+03 energy without entropy= -0.657934614214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2778259E-03 (-0.4035052E-05) number of electron 559.9999980 magnetization augmentation part 34.7874605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 3.8293 2.6655 1.7867 1.3336 1.0160 1.0160 0.9037 0.9037 0.8585 0.8585 free energy = -0.657935196869E+03 energy without entropy= -0.657934835897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1104537E-03 (-0.1896386E-05) number of electron 559.9999980 magnetization augmentation part 34.7873625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 4.6683 2.6170 1.8133 1.3807 1.0198 1.0198 1.0558 1.0558 0.7969 0.7887 0.7887 free energy = -0.657935307322E+03 energy without entropy= -0.657934923282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7486582E-04 (-0.8626086E-06) number of electron 559.9999980 magnetization augmentation part 34.7873625 magnetization free energy = -0.657935382188E+03 energy without entropy= -0.657934979322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9876 2 -37.7427 3 -38.0356 4 -38.0356 5 -37.8252 6 -38.7535 7 -38.4645 8 -38.4645 9 -42.1406 10 -42.1406 11 -45.3639 12 -45.3639 13 -45.3599 14 -45.4349 15 -43.1298 16 -43.1298 17 -96.9854 18 -96.9854 19 -96.7881 20 -96.7881 21 -99.3721 22 -99.3721 23 -99.2118 24 -99.2118 25 -97.0396 26 -96.2576 27 -95.9885 28 -95.9885 29 -97.6494 30 -97.1653 31 -96.2936 32 -96.2936 33 -76.8508 34 -76.8508 35 -76.2486 36 -76.2486 37 -77.1426 38 -77.1426 39 -76.2979 40 -76.2979 41 -76.3902 42 -76.3902 43 -76.0955 44 -76.0955 45 -76.9919 46 -76.9919 47 -76.4626 48 -76.4626 49 -75.7484 50 -79.7635 51 -78.2163 52 -78.2163 53 -74.7921 54 -74.7921 55 -78.5386 56 -78.5386 57 -77.8989 58 -77.8989 59 -79.1199 60 -79.2473 61 -79.2473 62 -78.6038 63 -78.6038 64 -79.3724 65 -79.3724 66 -79.4908 67 -79.4908 68 -79.5552 69 -79.5552 70 -78.4869 71 -78.4869 72 -78.7593 73 -78.7593 74 -78.5131 75 -78.5131 76 -80.2173 77 -75.8172 78 -78.2927 79 -78.2927 80 -76.7817 81 -76.7817 82 -80.7030 83 -80.7030 84 -78.5845 85 -78.5845 86 -77.8533 87 -40.0045 88 -40.1570 89 -41.6022 90 -44.0778 91 -41.3993 92 -41.3993 93 -41.5899 94 -41.5899 95 -39.0076 96 -39.0076 97 -38.7046 98 -38.7046 99 -42.0887 100 -42.0887 101 -41.2448 102 -41.2448 103 -41.5912 104 -41.5912 105 -40.5772 106 -40.5772 107 -41.7551 108 -42.4694 109 -42.6692 110 -44.3346 111 -39.6992 112 -40.0953 113 -41.0255 114 -41.0255 115 -42.1293 116 -42.1293 117 -40.6453 118 -40.6453 119 -40.9924 120 -40.9924 121 -44.0173 122 -44.0173 123 -43.6907 124 -43.6907 125 -42.1817 126 -42.1817 127 -42.1004 128 -42.1004 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0.443E+02 0.350E-11 0.187E+03 0.853E-12 0.149E-12 -.560E-11 -.444E+02 0.000E+00 -.187E+03 0.552E-02 0.138E-11 0.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.25004 8.02780 4.04005 -0.191977 0.000000 -0.059693 4.65263 8.02780 6.35967 0.022143 0.000000 -0.065185 5.59290 12.97135 6.17422 -0.021028 0.147808 -0.254647 5.59290 3.08425 6.17422 -0.021028 -0.147808 -0.254647 0.02408 0.00000 6.40685 0.263588 0.000000 0.062820 3.63916 0.00000 3.99475 -0.063127 0.000000 -0.212851 2.83844 4.95687 4.19405 0.034410 -0.058051 -0.000419 2.83844 11.09873 4.19405 0.034410 0.058051 -0.000419 9.00409 12.09328 5.15842 -0.010631 -0.138368 -0.324131 9.00409 3.96232 5.15842 -0.010631 0.138368 -0.324131 2.30194 3.96089 0.58931 0.101727 0.229607 0.421126 2.30194 12.09471 0.58931 0.101727 -0.229607 0.421126 0.14102 8.02780 0.63040 0.229888 0.000000 0.354998 4.96605 0.00000 0.67032 0.045592 0.000000 0.395025 6.07790 12.03202 9.33394 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0.146710 -0.013576 -0.055550 9.14793 12.09702 8.45396 -0.397251 -0.307952 0.065480 9.14793 3.95858 8.45396 -0.397251 0.307952 0.065480 7.03958 13.32475 8.42134 0.228914 0.249544 -0.108277 7.03958 2.73085 8.42134 0.228914 -0.249544 -0.108277 9.15432 14.55028 8.50554 -0.310558 0.184484 0.229299 9.15432 1.50532 8.50554 -0.310558 -0.184484 0.229299 4.40456 9.61908 8.55958 0.343835 -0.357746 0.329595 4.40456 6.43652 8.55958 0.343835 0.357746 0.329595 2.27799 10.81081 8.24911 0.078535 0.096830 -0.054700 2.27799 5.24479 8.24911 0.078535 -0.096830 -0.054700 8.48807 13.42128 6.50788 -0.220518 0.174012 -0.549152 8.48807 2.63432 6.50788 -0.220518 -0.174012 -0.549152 3.96817 10.77515 6.49887 0.274871 0.161058 -0.600431 3.96817 5.28045 6.49887 0.274871 -0.161058 -0.600431 1.64799 8.02780 9.10356 0.382544 0.000000 0.215898 2.05566 8.02780 0.70273 -0.085319 0.000000 -0.089725 7.55584 10.72603 5.65293 -0.044853 0.118557 0.041454 7.55584 5.32957 5.65293 -0.044853 -0.118557 0.041454 2.09896 14.05474 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7.71389 0.00000 0.60630 0.296669 0.000000 -0.110754 6.30471 0.00000 8.47225 -0.008038 0.000000 0.267914 5.48128 0.00000 9.76436 -0.192229 0.000000 -0.023574 1.55195 2.47119 4.93229 0.160285 -0.031306 0.056422 1.55195 13.58441 4.93229 0.160285 0.031306 0.056422 0.66462 1.96089 3.74468 -0.123526 -0.030581 -0.123609 0.66462 14.09471 3.74468 -0.123526 0.030581 -0.123609 5.87287 5.81287 1.48206 -0.078916 0.113375 -0.050698 5.87287 10.24273 1.48206 -0.078916 -0.113375 -0.050698 7.19320 6.18868 0.84504 -0.221097 -0.027315 -0.137178 7.19320 9.86692 0.84504 -0.221097 0.027315 -0.137178 0.73763 2.11401 1.10992 -0.038431 -0.292112 -0.033965 0.73763 13.94159 1.10992 -0.038431 0.292112 -0.033965 2.26612 1.64548 1.00830 -0.124123 -0.165353 -0.024555 2.26612 14.41012 1.00830 -0.124123 0.165353 -0.024555 7.49048 2.05830 4.01272 0.015035 -0.025791 0.008422 7.49048 13.99730 4.01272 0.015035 0.025791 0.008422 7.25714 3.21605 3.01421 0.088195 0.092642 0.002860 7.25714 12.83955 3.01421 0.088195 -0.092642 0.002860 5.85366 0.00000 5.84337 -0.057859 0.000000 -0.036761 4.51774 0.00000 6.70702 0.079930 0.000000 0.053283 ----------------------------------------------------------------------------------- total drift: -0.046759 0.000000 -0.082048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.5219224067 eV energy without entropy= -667.5215195406 energy(sigma->0) = -667.52172097 d Force = 0.2701930E+00[ 0.147E+00, 0.394E+00] d Energy = 0.2701361E+00 0.569E-04 d Force = 0.4394836E+02[ 0.446E+02, 0.433E+02] d Ewald = 0.4394886E+02-0.501E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.270136 1 .order -0.270193 -0.393597 -0.146789 (g-gl).g = 0.167E+01 g.g = 0.155E+01 gl.gl = 0.177E+01 g(Force) = 0.155E+01 g(Stress)= 0.000E+00 ortho =-0.233E-01 gamma = 0.94638 trial = 0.25685 opt step = 0.40962 (harmonic = 0.40962) maximal distance =0.04733071 next E = -667.565631 (d E = -0.31384) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4689943E-02 (-0.2335887E+01) number of electron 559.9999991 magnetization augmentation part 34.7892942 magnetization free energy = -0.657939997266E+03 energy without entropy= -0.657939993454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4883799E-01 (-0.5930093E-01) number of electron 559.9999990 magnetization augmentation part 34.7926487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 1.0827 free energy = -0.657988835261E+03 energy without entropy= -0.657988832613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5017016E-02 (-0.1899245E-02) number of electron 559.9999990 magnetization augmentation part 34.7886836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 1.0927 1.6048 free energy = -0.657983818245E+03 energy without entropy= -0.657983811012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1545042E-02 (-0.7312793E-03) number of electron 559.9999990 magnetization augmentation part 34.7879275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.0198 1.0431 1.0431 free energy = -0.657982273203E+03 energy without entropy= -0.657982267293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1165023E-03 (-0.1563623E-03) number of electron 559.9999990 magnetization augmentation part 34.7870296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 2.4071 1.1035 1.1035 0.7979 free energy = -0.657982156701E+03 energy without entropy= -0.657982150533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8758756E-04 (-0.2843618E-04) number of electron 559.9999990 magnetization augmentation part 34.7870296 magnetization free energy = -0.657982244288E+03 energy without entropy= -0.657982237562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251107 Edisp (eV): -9.58207 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 106050.08549104588.15506************ -0.00000 -0.00000 663.11400 Hartree115177.57067114519.93085************ -0.00000 -0.00000 488.25431 E(xc) -2507.32253 -2512.05626 -2505.84527 -0.00000 -0.00000 1.73197 Local ************************215473.50413 -0.00000 -0.00000 -1132.99193 n-local -664.80494 -672.74547 -683.17813 0.00000 0.00000 -4.62098 augment 151.81273 167.82335 155.24340 -0.00000 0.00000 -0.52785 Kinetic 10153.41466 10394.11406 10190.38234 -0.00001 0.00001 -16.63430 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.66727 -10.64498 -8.12993 0.00000 -0.00000 0.19627 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14.09368 3.74428 -0.122944 0.011344 -0.121660 5.86973 5.81533 1.47735 -0.101781 0.104676 -0.056451 5.86973 10.24027 1.47735 -0.101781 -0.104676 -0.056451 7.18686 6.18541 0.83763 -0.226219 -0.024277 -0.163309 7.18686 9.87019 0.83763 -0.226219 0.024277 -0.163309 0.73313 2.10453 1.10855 0.056348 -0.250147 -0.119888 0.73313 13.95107 1.10855 0.056348 0.250147 -0.119888 2.26279 1.64058 1.00649 -0.164496 -0.109652 -0.086967 2.26279 14.41502 1.00649 -0.164496 0.109652 -0.086967 7.49095 2.06035 4.01246 0.005238 -0.091522 0.004000 7.49095 13.99525 4.01246 0.005238 0.091522 0.004000 7.26113 3.21833 3.01343 0.079958 0.078671 -0.007152 7.26113 12.83727 3.01343 0.079958 -0.078671 -0.007152 5.85086 0.00000 5.84043 -0.023386 0.000000 -0.133834 4.51953 0.00000 6.70674 -0.005593 0.000000 0.044938 ----------------------------------------------------------------------------------- total drift: -0.046043 0.000000 0.067703 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.5643123168 eV energy without entropy= -667.5643055906 energy(sigma->0) = -667.56430895 d Force = 0.4330745E-01[-0.688E-03, 0.873E-01] d Energy = 0.4238991E-01 0.918E-03 d Force = 0.2674430E+02[ 0.270E+02, 0.265E+02] d Ewald = 0.2674445E+02-0.151E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1524049E+00 (-0.4952463E+01) number of electron 560.0000015 magnetization augmentation part 34.7395552 magnetization free energy = -0.658134561560E+03 energy without entropy= -0.658134561558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1029504E+00 (-0.1217255E+00) number of electron 560.0000015 magnetization augmentation part 34.7665322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9659 0.9659 free energy = -0.658237511913E+03 energy without entropy= -0.658237511913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9290826E-02 (-0.3507079E-02) number of electron 560.0000015 magnetization augmentation part 34.7478160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 1.0479 1.9384 free energy = -0.658228221087E+03 energy without entropy= -0.658228221087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3304323E-02 (-0.2449298E-02) number of electron 560.0000015 magnetization augmentation part 34.7363568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.3417 0.9799 0.9799 free energy = -0.658224916764E+03 energy without entropy= -0.658224916764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2509235E-03 (-0.5219137E-03) number of electron 560.0000015 magnetization augmentation part 34.7396873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.4595 0.8267 1.0737 1.0737 free energy = -0.658225167687E+03 energy without entropy= -0.658225167687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3023404E-03 (-0.1789021E-03) number of electron 560.0000015 magnetization augmentation part 34.7422254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.5102 1.1472 1.1472 0.9358 0.9358 free energy = -0.658225470028E+03 energy without entropy= -0.658225470028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2729601E-03 (-0.2836031E-04) number of electron 560.0000015 magnetization augmentation part 34.7426299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 2.7621 1.5218 1.1986 0.9740 0.9740 0.7803 free energy = -0.658225742988E+03 energy without entropy= -0.658225742988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3985201E-03 (-0.1446918E-04) number of electron 560.0000015 magnetization augmentation part 34.7427651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 2.6969 1.7704 1.0881 1.0376 1.0376 0.9699 0.9699 free energy = -0.658226141508E+03 energy without entropy= -0.658226141508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2673670E-03 (-0.7508433E-05) number of electron 560.0000015 magnetization augmentation part 34.7427158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.6128 2.1967 1.2227 1.2227 0.9875 0.9875 0.9161 0.8009 free energy = -0.658226408875E+03 energy without entropy= -0.658226408875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2557287E-03 (-0.3953351E-05) number of electron 560.0000015 magnetization augmentation part 34.7427967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.6664 2.6664 1.3944 1.3944 0.9535 0.9535 0.9381 0.9381 0.7145 free energy = -0.658226664604E+03 energy without entropy= -0.658226664604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2351394E-03 (-0.5113029E-05) number of electron 560.0000015 magnetization augmentation part 34.7429129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 3.4864 2.5277 1.8129 0.9900 0.9900 1.1893 1.1893 1.0324 0.7598 0.6898 free energy = -0.658226899743E+03 energy without entropy= -0.658226899743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1079100E-03 (-0.3096957E-05) number of electron 560.0000015 magnetization augmentation part 34.7428527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 4.1020 2.6859 1.9189 1.3278 1.3278 0.9793 0.9793 1.0313 0.7821 0.7821 0.4985 free energy = -0.658227007653E+03 energy without entropy= -0.658227007653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5733132E-04 (-0.1117749E-05) number of electron 560.0000015 magnetization augmentation part 34.7428527 magnetization free energy = -0.658227064984E+03 energy without entropy= -0.658227064984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0600 2 -37.8549 3 -38.1285 4 -38.1285 5 -37.8352 6 -38.8441 7 -38.5423 8 -38.5423 9 -42.2329 10 -42.2329 11 -45.2717 12 -45.2717 13 -45.2571 14 -45.3131 15 -43.1773 16 -43.1773 17 -97.0476 18 -97.0476 19 -96.9577 20 -96.9577 21 -99.4299 22 -99.4299 23 -99.2432 24 -99.2432 25 -97.1635 26 -96.3921 27 -96.1016 28 -96.1016 29 -97.7309 30 -97.2262 31 -96.3645 32 -96.3645 33 -76.9801 34 -76.9801 35 -76.3130 36 -76.3130 37 -77.2046 38 -77.2046 39 -76.3571 40 -76.3571 41 -76.4474 42 -76.4474 43 -76.3960 44 -76.3960 45 -77.0352 46 -77.0352 47 -76.6094 48 -76.6094 49 -75.8847 50 -79.5797 51 -78.2905 52 -78.2905 53 -74.9074 54 -74.9074 55 -78.5916 56 -78.5916 57 -78.0053 58 -78.0053 59 -79.2747 60 -79.2528 61 -79.2528 62 -78.6149 63 -78.6149 64 -79.4275 65 -79.4275 66 -79.4915 67 -79.4915 68 -79.5000 69 -79.5000 70 -78.5327 71 -78.5327 72 -78.8711 73 -78.8711 74 -78.5946 75 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-0.073014 7.69030 6.10937 6.25899 -0.014042 -0.067427 -0.073014 2.45631 13.74135 8.49875 0.184569 -0.163359 -0.066994 2.45631 2.31425 8.49875 0.184569 0.163359 -0.066994 1.17624 14.24723 9.14608 0.040742 0.096933 0.154093 1.17624 1.80837 9.14608 0.040742 -0.096933 0.154093 7.63206 10.11400 8.90032 -0.140630 -0.148511 0.183302 7.63206 5.94160 8.90032 -0.140630 0.148511 0.183302 6.05290 9.67371 9.00633 0.014369 0.106909 0.075281 6.05290 6.38189 9.00633 0.014369 -0.106909 0.075281 0.91169 10.05777 5.98791 -0.058074 -0.006918 -0.007656 0.91169 5.99783 5.98791 -0.058074 0.006918 -0.007656 1.24258 11.19947 6.99108 0.022732 -0.058141 -0.033248 1.24258 4.85613 6.99108 0.022732 0.058141 -0.033248 2.36846 8.02780 3.90897 -0.040521 0.000000 -0.181952 3.82096 8.02780 3.12451 0.246655 0.000000 0.031511 6.96670 0.00000 2.01638 0.151683 0.000000 -0.112870 7.73227 0.00000 0.61118 0.262847 0.000000 -0.225571 6.31106 0.00000 8.49953 0.027636 0.000000 0.240601 5.45788 0.00000 9.76682 -0.160286 0.000000 0.001876 1.55639 2.47431 4.92588 -0.008767 0.036520 -0.084812 1.55639 13.58129 4.92588 -0.008767 -0.036520 -0.084812 0.65491 1.96307 3.74208 -0.112610 0.046466 -0.097166 0.65491 14.09253 3.74208 -0.112610 -0.046466 -0.097166 5.86431 5.81993 1.47055 -0.120667 0.111193 -0.126642 5.86431 10.23567 1.47055 -0.120667 -0.111193 -0.126642 7.17563 6.18089 0.82591 -0.199922 -0.000991 -0.207573 7.17563 9.87471 0.82591 -0.199922 0.000991 -0.207573 0.72817 2.08896 1.10513 0.084063 -0.193102 -0.168768 0.72817 13.96664 1.10513 0.084063 0.193102 -0.168768 2.25627 1.63281 1.00297 -0.228245 0.010834 -0.203213 2.25627 14.42279 1.00297 -0.228245 -0.010834 -0.203213 7.49162 2.06168 4.01220 0.004485 -0.093357 0.000954 7.49162 13.99392 4.01220 0.004485 0.093357 0.000954 7.26733 3.22234 3.01232 0.085053 0.055530 0.016995 7.26733 12.83326 3.01232 0.085053 -0.055530 0.016995 5.84698 0.00000 5.83481 0.015952 0.000000 -0.227523 4.52175 0.00000 6.70701 -0.029431 0.000000 0.036098 ----------------------------------------------------------------------------------- total drift: -0.198723 0.000000 0.091486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.8072431175 eV energy without entropy= -667.8072431175 energy(sigma->0) = -667.80724312 d Force = 0.2423798E+00[ 0.161E+00, 0.324E+00] d Energy = 0.2429308E+00-0.551E-03 d Force = 0.1087849E+03[ 0.109E+03, 0.109E+03] d Ewald = 0.1087832E+03 0.174E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.242931 1 .order -0.242380 -0.323843 -0.160916 (g-gl).g = 0.106E+01 g.g = 0.113E+01 gl.gl = 0.155E+01 g(Force) = 0.113E+01 g(Stress)= 0.000E+00 ortho =-0.450E-02 gamma = 0.67880 trial = 0.28741 opt step = 0.56046 (harmonic = 0.57127) maximal distance =0.05139255 next E = -667.884156 (d E = -0.31984) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6167611E-04 (-0.4460969E+01) number of electron 560.0000026 magnetization augmentation part 34.6941140 magnetization free energy = -0.658226945977E+03 energy without entropy= -0.658226945977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9228469E-01 (-0.1096174E+00) number of electron 560.0000026 magnetization augmentation part 34.7211772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 0.9696 free energy = -0.658319230667E+03 energy without entropy= -0.658319230667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8520625E-02 (-0.3138444E-02) number of electron 560.0000026 magnetization augmentation part 34.7032365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 1.0412 1.9080 free energy = -0.658310710043E+03 energy without entropy= -0.658310710043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3305381E-02 (-0.2129228E-02) number of electron 560.0000026 magnetization augmentation part 34.6920266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 2.3284 0.9649 0.9649 free energy = -0.658307404662E+03 energy without entropy= -0.658307404662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6937177E-04 (-0.4486476E-03) number of electron 560.0000026 magnetization augmentation part 34.6954065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 2.4199 1.0648 1.0648 0.8463 free energy = -0.658307474033E+03 energy without entropy= -0.658307474033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1491067E-03 (-0.1568345E-03) number of electron 560.0000026 magnetization augmentation part 34.6978930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.5239 1.1242 1.1242 0.9444 0.9444 free energy = -0.658307623140E+03 energy without entropy= -0.658307623140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1627290E-03 (-0.2297836E-04) number of electron 560.0000026 magnetization augmentation part 34.6982531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.7607 1.4908 1.2250 0.9644 0.9644 0.8072 free energy = -0.658307785869E+03 energy without entropy= -0.658307785869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2548652E-03 (-0.1104241E-04) number of electron 560.0000026 magnetization augmentation part 34.6984140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 2.6960 1.8287 1.0584 1.0194 1.0194 0.9746 0.9746 free energy = -0.658308040734E+03 energy without entropy= -0.658308040734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1880386E-03 (-0.5596955E-05) number of electron 560.0000026 magnetization augmentation part 34.6984259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 2.6033 2.1665 1.2210 1.2210 0.9863 0.9863 0.9255 0.7701 free energy = -0.658308228773E+03 energy without entropy= -0.658308228773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1704400E-03 (-0.3231989E-05) number of electron 560.0000026 magnetization augmentation part 34.6984898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.6468 2.6468 1.4188 1.4188 0.9423 0.9423 0.9431 0.9431 0.6901 free energy = -0.658308399213E+03 energy without entropy= -0.658308399213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1724459E-03 (-0.3439785E-05) number of electron 560.0000026 magnetization augmentation part 34.6985709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 3.4207 2.5939 1.7934 0.9901 0.9901 1.1779 1.1779 1.0389 0.8053 0.6478 free energy = -0.658308571659E+03 energy without entropy= -0.658308571659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8516481E-04 (-0.2907255E-05) number of electron 560.0000026 magnetization augmentation part 34.6985709 magnetization free energy = -0.658308656824E+03 energy without entropy= -0.658308656824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0782 2 -37.8982 3 -38.1491 4 -38.1491 5 -37.8341 6 -38.8794 7 -38.5505 8 -38.5505 9 -42.2505 10 -42.2505 11 -45.1792 12 -45.1792 13 -45.1584 14 -45.2097 15 -43.2247 16 -43.2247 17 -97.0894 18 -97.0894 19 -97.0703 20 -97.0703 21 -99.4535 22 -99.4535 23 -99.2569 24 -99.2569 25 -97.2061 26 -96.4627 27 -96.1564 28 -96.1564 29 -97.7683 30 -97.2482 31 -96.3834 32 -96.3834 33 -77.0913 34 -77.0913 35 -76.4166 36 -76.4166 37 -77.2101 38 -77.2101 39 -76.4387 40 -76.4387 41 -76.5213 42 -76.5213 43 -76.6121 44 -76.6121 45 -76.9929 46 -76.9929 47 -76.6125 48 -76.6125 49 -75.9853 50 -79.4514 51 -78.3109 52 -78.3109 53 -74.9971 54 -74.9971 55 -78.6468 56 -78.6468 57 -78.0519 58 -78.0519 59 -79.3368 60 -79.2340 61 -79.2340 62 -78.6618 63 -78.6618 64 -79.4199 65 -79.4199 66 -79.4513 67 -79.4513 68 -79.4322 69 -79.4322 70 -78.6102 71 -78.6102 72 -78.9195 73 -78.9195 74 -78.6117 75 -78.6117 76 -80.0660 77 -75.9588 78 -78.3717 79 -78.3717 80 -76.8040 81 -76.8040 82 -80.5309 83 -80.5309 84 -78.6904 85 -78.6904 86 -77.9769 87 -40.0154 88 -40.0302 89 -41.4349 90 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5.48284 -0.061220 0.000000 0.044659 7.73085 8.02780 7.07353 0.021846 0.000000 0.215185 2.76884 14.24022 6.10143 -0.003053 -0.122385 0.155203 2.76884 1.81538 6.10143 -0.003053 0.122385 0.155203 6.84931 0.00000 3.81241 -0.104774 0.000000 0.366173 0.72108 0.00000 2.57022 -0.078739 0.000000 0.049834 5.57318 6.22993 3.61959 0.002148 0.005810 0.109922 5.57318 9.82567 3.61959 0.002148 -0.005810 0.109922 4.34847 12.06643 8.53437 -0.256394 -0.112610 -0.189408 4.34847 3.98917 8.53437 -0.256394 0.112610 -0.189408 9.09671 12.08454 8.44247 0.023792 -0.575785 0.116610 9.09671 3.97106 8.44247 0.023792 0.575785 0.116610 7.04009 13.34590 8.42222 0.080240 0.328618 -0.171298 7.04009 2.70970 8.42222 0.080240 -0.328618 -0.171298 9.17545 14.53972 8.51242 -0.294831 0.068564 0.296658 9.17545 1.51588 8.51242 -0.294831 -0.068564 0.296658 4.42982 9.63290 8.57749 -0.294670 0.275545 -0.157157 4.42982 6.42270 8.57749 -0.294670 -0.275545 -0.157157 2.28654 10.78635 8.21904 -0.853700 0.170150 0.271155 2.28654 5.26925 8.21904 -0.853700 -0.170150 0.271155 8.49765 13.45315 6.48992 -0.206482 -0.088042 -0.109800 8.49765 2.60245 6.48992 -0.206482 0.088042 -0.109800 3.98445 10.78528 6.47795 0.117478 0.080472 0.365132 3.98445 5.27032 6.47795 0.117478 -0.080472 0.365132 1.64675 8.02780 9.12977 -0.923855 0.000000 -0.365394 2.08252 8.02780 0.69898 0.070269 0.000000 -0.167947 7.55668 10.72549 5.65191 -0.098522 -0.122939 0.105261 7.55668 5.33011 5.65191 -0.098522 0.122939 0.105261 2.13246 14.07903 9.35085 -0.052962 0.152369 0.367421 2.13246 1.97657 9.35085 -0.052962 -0.152369 0.367421 6.80616 10.21285 9.42931 0.042113 0.043791 -0.143255 6.80616 5.84275 9.42931 0.042113 -0.043791 -0.143255 0.85227 11.03649 6.07381 0.003371 0.071297 0.231557 0.85227 5.01911 6.07381 0.003371 -0.071297 0.231557 2.84928 8.02780 2.98960 0.136193 0.000000 -0.070158 4.05613 4.00228 1.31927 0.116567 -0.348772 0.042590 4.05613 12.05332 1.31927 0.116567 0.348772 0.042590 8.91307 4.02300 1.37797 0.147917 0.249321 -0.067533 8.91307 12.03260 1.37797 0.147917 -0.249321 -0.067533 1.35455 5.36547 1.44001 -0.172758 0.190482 0.095958 1.35455 10.69013 1.44001 -0.172758 -0.190482 0.095958 8.83728 6.50015 1.31862 0.277724 -0.419033 0.218493 8.83728 9.55545 1.31862 0.277724 0.419033 0.218493 3.97342 1.55827 1.19139 0.350889 0.080697 0.098219 3.97342 14.49733 1.19139 0.350889 -0.080697 0.098219 6.12267 2.70773 1.52109 0.178579 -0.004999 -0.132233 6.12267 13.34787 1.52109 0.178579 0.004999 -0.132233 9.47693 5.36617 3.36125 -0.101660 0.218995 0.389893 9.47693 10.68943 3.36125 -0.101660 -0.218995 0.389893 4.45139 2.67370 3.32402 -0.121158 0.024258 0.102357 4.45139 13.38190 3.32402 -0.121158 -0.024258 0.102357 6.85363 0.00000 0.98232 0.593629 0.000000 0.222535 6.37708 0.00000 9.49328 -0.242959 0.000000 0.190903 0.87361 2.79808 4.21233 0.143328 -0.128006 -0.014210 0.87361 13.25752 4.21233 0.143328 0.128006 -0.014210 6.23202 6.01209 0.57215 -0.116638 -0.108049 0.025072 6.23202 10.04351 0.57215 -0.116638 0.108049 0.025072 1.53502 2.18009 0.54686 -0.013980 -0.030892 0.329960 1.53502 13.87551 0.54686 -0.013980 0.030892 0.329960 7.59838 3.03520 3.91858 -0.076139 0.113732 -0.039561 7.59838 13.02040 3.91858 -0.076139 -0.113732 -0.039561 5.50260 0.00000 6.73890 0.094921 0.000000 0.238784 1.66796 8.02780 8.14293 0.025718 0.000000 0.702205 0.67660 8.02780 9.32155 0.740981 0.000000 -0.147730 2.44228 8.02780 1.77981 -0.033163 0.000000 -0.232833 2.88703 8.02780 0.15458 -0.207683 0.000000 -0.014382 6.82240 10.45854 5.01771 0.083824 0.045014 0.007264 6.82240 5.59706 5.01771 0.083824 -0.045014 0.007264 7.68980 9.94338 6.25863 -0.020751 0.146403 -0.116617 7.68980 6.11222 6.25863 -0.020751 -0.146403 -0.116617 2.45636 13.73584 8.50910 0.268486 -0.217802 -0.204639 2.45636 2.31976 8.50910 0.268486 0.217802 -0.204639 1.18318 14.24800 9.15658 0.209172 0.083226 0.211157 1.18318 1.80760 9.15658 0.209172 -0.083226 0.211157 7.62889 10.09795 8.90676 -0.043052 -0.090850 0.156889 7.62889 5.95765 8.90676 -0.043052 0.090850 0.156889 6.05548 9.67259 9.00908 -0.005813 0.161344 0.126205 6.05548 6.38301 9.00908 -0.005813 -0.161344 0.126205 0.90987 10.05950 5.98933 -0.055811 -0.112482 -0.020592 0.90987 5.99610 5.98933 -0.055811 0.112482 -0.020592 1.24811 11.19632 6.99696 -0.069608 -0.077360 -0.212175 1.24811 4.85928 6.99696 -0.069608 0.077360 -0.212175 2.36106 8.02780 3.89452 -0.024435 0.000000 -0.124987 3.82199 8.02780 3.11888 0.291184 0.000000 0.073176 6.99123 0.00000 2.02246 0.033548 0.000000 -0.298401 7.74442 0.00000 0.61255 0.125242 0.000000 -0.235478 6.31450 0.00000 8.51596 0.043635 0.000000 0.164491 5.44423 0.00000 9.76809 -0.111882 0.000000 0.008533 1.55951 2.47584 4.92268 -0.138400 0.090205 -0.191698 1.55951 13.57976 4.92268 -0.138400 -0.090205 -0.191698 0.64902 1.96416 3.73999 -0.104950 0.101752 -0.072151 0.64902 14.09144 3.73999 -0.104950 -0.101752 -0.072151 5.85917 5.82429 1.46408 -0.141079 0.118571 -0.193855 5.85917 10.23131 1.46408 -0.141079 -0.118571 -0.193855 7.16496 6.17660 0.81477 -0.182314 0.020681 -0.247940 7.16496 9.87900 0.81477 -0.182314 -0.020681 -0.247940 0.72346 2.07416 1.10189 0.119794 -0.135045 -0.219776 0.72346 13.98144 1.10189 0.119794 0.135045 -0.219776 2.25007 1.62543 0.99963 -0.286500 0.129656 -0.309911 2.25007 14.43017 0.99963 -0.286500 -0.129656 -0.309911 7.49226 2.06295 4.01194 0.001863 -0.094753 -0.000666 7.49226 13.99265 4.01194 0.001863 0.094753 -0.000666 7.27322 3.22614 3.01127 0.088347 0.033359 0.043898 7.27322 12.82946 3.01127 0.088347 -0.033359 0.043898 5.84328 0.00000 5.82948 0.050953 0.000000 -0.316639 4.52385 0.00000 6.70726 -0.054245 0.000000 0.028965 ----------------------------------------------------------------------------------- total drift: -0.046857 0.000000 -0.001384 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -667.8871181589 eV energy without entropy= -667.8871181589 energy(sigma->0) = -667.88711816 d Force = 0.8168148E-01[ 0.105E-01, 0.153E+00] d Energy = 0.7987504E-01 0.181E-02 d Force = 0.1038419E+03[ 0.104E+03, 0.104E+03] d Ewald = 0.1038406E+03 0.133E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8892670E-01 (-0.5387608E+01) number of electron 560.0000010 magnetization augmentation part 34.6725975 magnetization free energy = -0.658397498363E+03 energy without entropy= -0.658397498363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1170566E+00 (-0.1412980E+00) number of electron 560.0000010 magnetization augmentation part 34.7021493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.0528 free energy = -0.658514555002E+03 energy without entropy= -0.658514555002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1164677E-01 (-0.4736695E-02) number of electron 560.0000010 magnetization augmentation part 34.6788114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 1.0927 1.8114 free energy = -0.658502908235E+03 energy without entropy= -0.658502908235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3430734E-02 (-0.1937491E-02) number of electron 560.0000010 magnetization augmentation part 34.6727843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4997 2.4324 1.0333 1.0333 free energy = -0.658499477501E+03 energy without entropy= -0.658499477501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1252516E-03 (-0.4419300E-03) number of electron 560.0000010 magnetization augmentation part 34.6751975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.5865 1.1132 1.1132 0.8507 free energy = -0.658499602752E+03 energy without entropy= -0.658499602752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1604202E-03 (-0.8427986E-04) number of electron 560.0000010 magnetization augmentation part 34.6756605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.7254 1.2173 1.2173 0.9966 0.9966 free energy = -0.658499763172E+03 energy without entropy= -0.658499763172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1760844E-03 (-0.1510753E-04) number of electron 560.0000010 magnetization augmentation part 34.6761468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.7513 1.9393 1.1860 0.9095 1.0158 1.0158 free energy = -0.658499939257E+03 energy without entropy= -0.658499939257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2055534E-03 (-0.8631197E-05) number of electron 560.0000010 magnetization augmentation part 34.6761422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 2.8232 2.0205 1.3053 1.0015 1.0015 1.0385 1.0385 free energy = -0.658500144810E+03 energy without entropy= -0.658500144810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1310379E-03 (-0.3119536E-05) number of electron 560.0000010 magnetization augmentation part 34.6762082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4235 2.4655 2.4655 1.3268 1.3268 1.0306 1.0306 0.8709 0.8709 free energy = -0.658500275848E+03 energy without entropy= -0.658500275848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9827806E-04 (-0.1331007E-05) number of electron 560.0000010 magnetization augmentation part 34.6762082 magnetization free energy = -0.658500374126E+03 energy without entropy= -0.658500374126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0747 2 -37.9812 3 -38.1536 4 -38.1536 5 -37.8232 6 -38.9098 7 -38.5584 8 -38.5584 9 -42.2389 10 -42.2389 11 -45.1698 12 -45.1698 13 -45.1504 14 -45.1727 15 -43.2830 16 -43.2830 17 -97.0822 18 -97.0822 19 -97.1208 20 -97.1208 21 -99.4853 22 -99.4853 23 -99.2854 24 -99.2854 25 -97.1949 26 -96.4883 27 -96.1661 28 -96.1661 29 -97.7881 30 -97.2867 31 -96.4076 32 -96.4076 33 -77.1921 34 -77.1921 35 -76.4061 36 -76.4061 37 -77.1445 38 -77.1445 39 -76.4825 40 -76.4825 41 -76.7420 42 -76.7420 43 -76.4157 44 -76.4157 45 -76.9676 46 -76.9676 47 -76.6696 48 -76.6696 49 -75.9814 50 -79.4017 51 -78.3165 52 -78.3165 53 -75.0183 54 -75.0183 55 -78.7256 56 -78.7256 57 -77.9840 58 -77.9840 59 -79.3836 60 -79.3055 61 -79.3055 62 -78.7873 63 -78.7873 64 -79.4289 65 -79.4289 66 -79.4636 67 -79.4636 68 -79.4219 69 -79.4219 70 -78.6223 71 -78.6223 72 -78.8734 73 -78.8734 74 -78.6122 75 -78.6122 76 -80.0466 77 -75.9599 78 -78.3950 79 -78.3950 80 -76.8576 81 -76.8576 82 -80.5591 83 -80.5591 84 -78.7188 85 -78.7188 86 -77.9513 87 -40.1847 88 -40.1790 89 -41.4169 90 -43.7596 91 -41.4737 92 -41.4737 93 -41.6928 94 -41.6928 95 -39.2244 96 -39.2244 97 -38.8585 98 -38.8585 99 -42.3238 100 -42.3238 101 -41.4589 102 -41.4589 103 -41.7528 104 -41.7528 105 -40.6103 106 -40.6103 107 -42.0173 108 -42.6985 109 -42.4240 110 -44.1892 111 -39.8801 112 -40.1996 113 -40.9917 114 -40.9917 115 -42.2161 116 -42.2161 117 -40.7188 118 -40.7188 119 -41.0335 120 -41.0335 121 -43.8857 122 -43.8857 123 -43.5035 124 -43.5035 125 -42.3031 126 -42.3031 127 -42.2649 128 -42.2649 129 -42.0385 130 -41.6407 E-fermi : -1.3745 XC(G=0): -4.1578 alpha+bet : -3.3226 Fermi energy: -1.3745333046 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.7957 2.00000 2 -31.6594 2.00000 3 -31.3020 2.00000 4 -31.3019 2.00000 5 -30.8928 2.00000 6 -30.8927 2.00000 7 -30.7174 2.00000 8 -30.5604 2.00000 9 -27.8401 2.00000 10 -27.8338 2.00000 11 -27.5901 2.00000 12 -27.5849 2.00000 13 -25.5066 2.00000 14 -25.5065 2.00000 15 -25.4442 2.00000 16 -25.4435 2.00000 17 -25.1534 2.00000 18 -25.1463 2.00000 19 -24.6046 2.00000 20 -24.2861 2.00000 21 -23.8396 2.00000 22 -23.8088 2.00000 23 -23.7526 2.00000 24 -23.7523 2.00000 25 -23.6874 2.00000 26 -23.6857 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0.760E+01 0.469E-04 -.160E-03 -.927E-04 -.266E+02 0.196E-12 0.321E+02 0.297E+02 -.558E-16 -.396E+02 -.308E+01 0.000E+00 0.745E+01 -.171E-03 0.867E-13 -.718E-03 0.781E+02 -.496E-13 -.735E+02 -.863E+02 -.105E-14 0.737E+02 0.815E+01 0.000E+00 -.111E+00 -.271E-03 0.932E-13 -.552E-03 ----------------------------------------------------------------------------------------------- 0.365E+02 0.401E-10 0.188E+03 -.853E-12 -.109E-12 0.351E-11 -.365E+02 0.000E+00 -.188E+03 0.980E-02 0.133E-11 0.224E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20656 8.02780 4.05904 -0.154860 0.000000 -0.145985 4.64893 8.02780 6.38543 0.025373 0.000000 -0.134732 5.59015 12.99096 6.16118 0.080185 0.158955 -0.261775 5.59015 3.06464 6.16118 0.080185 -0.158955 -0.261775 0.05222 0.00000 6.46831 0.290136 0.000000 -0.041431 3.61932 0.00000 3.99398 -0.062848 0.000000 -0.240071 2.84835 4.95393 4.24382 -0.008453 -0.073203 -0.129478 2.84835 11.10167 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2.59291 6.47893 -0.102604 0.152383 0.182286 3.99305 10.79057 6.47345 0.232316 -0.039275 0.481122 3.99305 5.26503 6.47345 0.232316 0.039275 0.481122 1.63287 8.02780 9.13084 -0.405597 0.000000 0.181586 2.09191 8.02780 0.69476 0.021933 0.000000 -0.098102 7.55510 10.72353 5.65347 -0.099792 -0.007244 0.038216 7.55510 5.33207 5.65347 -0.099792 0.007244 0.038216 2.14453 14.08960 9.36324 0.055232 -0.020459 -0.062277 2.14453 1.96600 9.36324 0.055232 0.020459 -0.062277 6.80570 10.22099 9.42743 -0.147796 -0.034799 -0.043474 6.80570 5.83461 9.42743 -0.147796 0.034799 -0.043474 0.85067 11.03680 6.08074 -0.102079 0.012115 -0.006488 0.85067 5.01880 6.08074 -0.102079 -0.012115 -0.006488 2.85380 8.02780 2.98139 0.231045 0.000000 -0.101969 4.05931 4.00370 1.31699 0.192382 -0.277055 0.020521 4.05931 12.05190 1.31699 0.192382 0.277055 0.020521 8.92869 4.01715 1.37644 -0.003051 0.006073 -0.170591 8.92869 12.03845 1.37644 -0.003051 -0.006073 -0.170591 1.35578 5.37925 1.43786 -0.309137 0.134806 0.192113 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0.90722 10.05930 5.99033 -0.055219 -0.052291 -0.003417 0.90722 5.99630 5.99033 -0.055219 0.052291 -0.003417 1.25222 11.19205 6.99904 0.036541 -0.066836 -0.037137 1.25222 4.86355 6.99904 0.036541 0.066836 -0.037137 2.35363 8.02780 3.87873 -0.008582 0.000000 -0.058066 3.82778 8.02780 3.11473 0.208984 0.000000 0.095465 7.01510 0.00000 2.02331 0.017815 0.000000 -0.316745 7.75804 0.00000 0.60996 0.195737 0.000000 -0.282708 6.31849 0.00000 8.53429 0.057169 0.000000 0.114286 5.42942 0.00000 9.76944 -0.188448 0.000000 0.040019 1.56019 2.47878 4.91649 -0.161658 0.080955 -0.193811 1.56019 13.57682 4.91649 -0.161658 -0.080955 -0.193811 0.64170 1.96688 3.73682 -0.095694 0.085930 -0.068977 0.64170 14.08872 3.73682 -0.095694 -0.085930 -0.068977 5.85195 5.83040 1.45474 -0.200589 0.095540 -0.103685 5.85195 10.22520 1.45474 -0.200589 -0.095540 -0.103685 7.15181 6.17286 0.80010 -0.108084 0.046604 -0.252290 7.15181 9.88274 0.80010 -0.108084 -0.046604 -0.252290 0.72096 2.05787 1.09518 -0.055094 -0.124937 -0.106326 0.72096 13.99773 1.09518 -0.055094 0.124937 -0.106326 2.23945 1.62056 0.99134 -0.162560 0.061155 -0.256183 2.23945 14.43504 0.99134 -0.162560 -0.061155 -0.256183 7.49289 2.06260 4.01169 0.006310 0.038023 -0.021534 7.49289 13.99300 4.01169 0.006310 -0.038023 -0.021534 7.28028 3.23031 3.01100 0.038821 0.027089 -0.035574 7.28028 12.82529 3.01100 0.038821 -0.027089 -0.035574 5.84061 0.00000 5.81919 -0.032442 0.000000 -0.040635 4.52495 0.00000 6.70798 0.026427 0.000000 0.038874 ----------------------------------------------------------------------------------- total drift: -0.076538 0.000000 0.166333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.0770744202 eV energy without entropy= -668.0770744202 energy(sigma->0) = -668.07707442 d Force = 0.1913338E+00[ 0.618E-01, 0.321E+00] d Energy = 0.1899563E+00 0.138E-02 d Force = 0.9292146E+02[ 0.930E+02, 0.929E+02] d Ewald = 0.9291792E+02 0.354E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.189956 1 .order -0.191334 -0.320914 -0.061754 (g-gl).g = 0.857E+00 g.g = 0.909E+00 gl.gl = 0.113E+01 g(Force) = 0.909E+00 g(Stress)= 0.000E+00 ortho = 0.384E-01 gamma = 0.75866 trial = 0.34202 opt step = 0.42689 (harmonic = 0.42352) maximal distance =0.03341487 next E = -668.084716 (d E = -0.19760) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2048841E-02 (-0.3314452E+00) number of electron 559.9999999 magnetization augmentation part 34.6685080 magnetization free energy = -0.658502324689E+03 energy without entropy= -0.658502324689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6945517E-02 (-0.8495790E-02) number of electron 559.9999999 magnetization augmentation part 34.6750278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 1.1564 free energy = -0.658509270206E+03 energy without entropy= -0.658509270206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7591670E-03 (-0.2986226E-03) number of electron 559.9999999 magnetization augmentation part 34.6703103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 1.0292 1.8291 free energy = -0.658508511039E+03 energy without entropy= -0.658508511039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1550009E-03 (-0.1050829E-03) number of electron 559.9999999 magnetization augmentation part 34.6692993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 2.2829 1.0060 1.0060 free energy = -0.658508356038E+03 energy without entropy= -0.658508356038E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2870533E-04 (-0.1979667E-04) number of electron 559.9999999 magnetization augmentation part 34.6692993 magnetization free energy = -0.658508384743E+03 energy without entropy= -0.658508384743E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0749 2 -38.0006 3 -38.1555 4 -38.1555 5 -37.8210 6 -38.9178 7 -38.5610 8 -38.5610 9 -42.2375 10 -42.2375 11 -45.1678 12 -45.1678 13 -45.1492 14 -45.1653 15 -43.2968 16 -43.2968 17 -97.0821 18 -97.0821 19 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105754.47055104447.74750************ -0.00000 0.00000 628.67673 Hartree114854.01377114245.43606************ -0.00000 -0.00000 453.08230 E(xc) -2505.68674 -2509.99292 -2504.00997 0.00000 -0.00000 1.68465 Local ************************215120.02078 -0.00000 0.00000 -1062.30473 n-local -662.37626 -667.19454 -685.51066 0.00000 0.00000 -3.94033 augment 151.03604 166.24922 154.64450 0.00000 -0.00000 -0.44536 Kinetic 10148.18850 10369.04934 10191.19863 -0.00000 -0.00000 -16.86923 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65059 -10.42493 -8.22525 0.00000 -0.00000 0.17030 ------------------------------------------------------------------------------------- Total 10.10197 9.38234 3.72643 0.00000 0.00000 0.05432 in kB 4.56466 4.23949 1.68382 0.00000 0.00000 0.02454 external pressure = 3.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.762E+01 0.436E-03 -.380E-03 -.164E-03 -.264E+02 0.114E-12 0.320E+02 0.294E+02 -.172E-14 -.394E+02 -.304E+01 0.000E+00 0.741E+01 -.335E-03 -.768E-13 -.124E-02 0.781E+02 0.202E-12 -.736E+02 -.862E+02 0.366E-14 0.737E+02 0.814E+01 0.000E+00 -.114E+00 -.737E-03 -.784E-13 -.725E-03 ----------------------------------------------------------------------------------------------- 0.363E+02 0.103E-10 0.187E+03 0.966E-12 -.851E-13 -.567E-11 -.362E+02 0.000E+00 -.187E+03 -.346E-01 0.184E-11 0.254E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20321 8.02780 4.05972 -0.154268 0.000000 -0.147157 4.64881 8.02780 6.38671 0.024337 0.000000 -0.150697 5.59014 12.99274 6.15935 0.086379 0.163762 -0.257465 5.59014 3.06286 6.15935 0.086379 -0.163762 -0.257465 0.05504 0.00000 6.47209 0.296218 0.000000 -0.050234 3.61786 0.00000 3.99297 -0.066078 0.000000 -0.235315 2.84904 4.95345 4.24649 -0.017687 -0.073362 -0.128486 2.84904 11.10215 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-0.098590 -0.123534 -0.079532 0.72033 14.00177 1.09351 -0.098590 0.123534 -0.079532 2.23682 1.61935 0.98928 -0.132273 0.044175 -0.243774 2.23682 14.43625 0.98928 -0.132273 -0.044175 -0.243774 7.49305 2.06251 4.01163 0.006629 0.070586 -0.026678 7.49305 13.99309 4.01163 0.006629 -0.070586 -0.026678 7.28203 3.23134 3.01093 0.026274 0.025721 -0.055518 7.28203 12.82426 3.01093 0.026274 -0.025721 -0.055518 5.83995 0.00000 5.81663 -0.052718 0.000000 0.026295 4.52522 0.00000 6.70816 0.045842 0.000000 0.041226 ----------------------------------------------------------------------------------- total drift: 0.010444 0.000000 0.210362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.0846275630 eV energy without entropy= -668.0846275630 energy(sigma->0) = -668.08462756 d Force = 0.7579264E-02[-0.167E-03, 0.153E-01] d Energy = 0.7553143E-02 0.261E-04 d Force = 0.2307474E+02[ 0.231E+02, 0.231E+02] d Ewald = 0.2307469E+02 0.480E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8612310E-01 (-0.5140562E+01) number of electron 559.9999971 magnetization augmentation part 34.6969005 magnetization free energy = -0.658594479135E+03 energy without entropy= -0.658594479135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1030594E+00 (-0.1210659E+00) number of electron 559.9999971 magnetization augmentation part 34.7077750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 1.0417 free energy = -0.658697538581E+03 energy without entropy= -0.658697538581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8792537E-02 (-0.3734399E-02) number of electron 559.9999971 magnetization augmentation part 34.6971811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 1.0559 1.7481 free energy = -0.658688746044E+03 energy without entropy= -0.658688746044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2095873E-02 (-0.1668963E-02) number of electron 559.9999971 magnetization augmentation part 34.6959602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.1787 1.0165 1.0165 free energy = -0.658686650171E+03 energy without entropy= -0.658686650171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1044878E-03 (-0.3073344E-03) number of electron 559.9999971 magnetization augmentation part 34.6958368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.4140 1.1103 1.1103 0.8119 free energy = -0.658686754659E+03 energy without entropy= -0.658686754659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1727192E-03 (-0.5668375E-04) number of electron 559.9999971 magnetization augmentation part 34.6956110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 2.5904 1.1932 1.1932 0.9723 0.9723 free energy = -0.658686927378E+03 energy without entropy= -0.658686927378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1603266E-03 (-0.9310697E-05) number of electron 559.9999971 magnetization augmentation part 34.6956578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 2.6756 1.8558 1.1483 0.8681 1.0157 1.0157 free energy = -0.658687087705E+03 energy without entropy= -0.658687087705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2043453E-03 (-0.9688346E-05) number of electron 559.9999971 magnetization augmentation part 34.6956939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.7065 1.9102 1.2895 0.9513 0.9513 1.0051 1.0051 free energy = -0.658687292050E+03 energy without entropy= -0.658687292050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1295966E-03 (-0.3656994E-05) number of electron 559.9999971 magnetization augmentation part 34.6955762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 2.7454 2.1751 1.0587 1.0587 1.1642 1.1642 0.8794 0.8794 free energy = -0.658687421647E+03 energy without entropy= -0.658687421647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1107567E-03 (-0.1636383E-05) number of electron 559.9999971 magnetization augmentation part 34.6956075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.9412 2.3664 1.4703 1.4703 1.0299 1.0299 0.9077 0.9077 0.7594 free energy = -0.658687532403E+03 energy without entropy= -0.658687532403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1186149E-03 (-0.1571404E-05) number of electron 559.9999971 magnetization augmentation part 34.6956018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 3.2173 2.5477 1.6850 1.4211 1.0685 1.0685 0.9931 0.9931 0.8182 0.7414 free energy = -0.658687651018E+03 energy without entropy= -0.658687651018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7710526E-04 (-0.1106163E-05) number of electron 559.9999971 magnetization augmentation part 34.6956018 magnetization free energy = -0.658687728124E+03 energy without entropy= -0.658687728124E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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0.00000 vdW -9.64203 -10.36153 -8.24217 0.00000 -0.00000 0.15631 ------------------------------------------------------------------------------------- Total 13.14877 7.74238 5.85315 0.00000 0.00000 0.28985 in kB 5.94138 3.49846 2.64479 0.00000 0.00000 0.13097 external pressure = 4.03 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 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----------------------------------------------------------------------------------- total drift: -0.155928 0.000000 0.294142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.2662588548 eV energy without entropy= -668.2662588548 energy(sigma->0) = -668.26625885 d Force = 0.1811296E+00[ 0.104E+00, 0.259E+00] d Energy = 0.1816313E+00-0.502E-03 d Force = 0.3143655E+02[ 0.318E+02, 0.311E+02] d Ewald = 0.3143728E+02-0.728E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.181631 1 .order -0.181130 -0.258514 -0.103745 (g-gl).g = 0.771E+00 g.g = 0.722E+00 gl.gl = 0.909E+00 g(Force) = 0.722E+00 g(Stress)= 0.000E+00 ortho =-0.196E-02 gamma = 0.84791 trial = 0.35899 opt step = 0.59215 (harmonic = 0.59963) maximal distance =0.04294317 next E = -668.300087 (d E = -0.21546) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4564279E-02 (-0.2170083E+01) number of electron 559.9999971 magnetization augmentation part 34.7109903 magnetization free energy = -0.658683086739E+03 energy without entropy= -0.658683086739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4279502E-01 (-0.5089026E-01) number of electron 559.9999971 magnetization augmentation part 34.7167926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 1.0328 free energy = -0.658725881760E+03 energy without entropy= -0.658725881760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3790950E-02 (-0.1566207E-02) number of electron 559.9999971 magnetization augmentation part 34.7115964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.0600 1.7593 free energy = -0.658722090810E+03 energy without entropy= -0.658722090810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1040656E-02 (-0.7361050E-03) number of electron 559.9999971 magnetization augmentation part 34.7109960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4018 2.1824 1.0114 1.0114 free energy = -0.658721050153E+03 energy without entropy= -0.658721050153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1797827E-04 (-0.1381834E-03) number of electron 559.9999971 magnetization augmentation part 34.7108491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 2.4234 1.1031 1.1031 0.8081 free energy = -0.658721068132E+03 energy without entropy= -0.658721068132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7258706E-04 (-0.2691651E-04) number of electron 559.9999971 magnetization augmentation part 34.7108491 magnetization free energy = -0.658721140719E+03 energy without entropy= -0.658721140719E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1595 2 -38.0592 3 -38.1662 4 -38.1662 5 -37.8156 6 -39.0144 7 -38.6629 8 -38.6629 9 -42.3457 10 -42.3457 11 -45.2092 12 -45.2092 13 -45.2577 14 -45.2204 15 -43.2730 16 -43.2730 17 -97.0673 18 -97.0673 19 -97.1284 20 -97.1284 21 -99.5385 22 -99.5385 23 -99.3187 24 -99.3187 25 -97.2880 26 -96.5171 27 -96.1801 28 -96.1801 29 -97.8152 30 -97.3990 31 -96.4886 32 -96.4886 33 -77.0694 34 -77.0694 35 -76.4041 36 -76.4041 37 -77.0228 38 -77.0228 39 -76.3925 40 -76.3925 41 -76.6927 42 -76.6927 43 -76.5119 44 -76.5119 45 -77.0702 46 -77.0702 47 -76.8022 48 -76.8022 49 -76.0394 50 -79.4418 51 -78.3832 52 -78.3832 53 -75.0340 54 -75.0340 55 -78.7348 56 -78.7348 57 -78.0296 58 -78.0296 59 -79.4988 60 -79.3603 61 -79.3603 62 -78.7520 63 -78.7520 64 -79.4718 65 -79.4718 66 -79.5418 67 -79.5418 68 -79.4653 69 -79.4653 70 -78.5839 71 -78.5839 72 -79.0160 73 -79.0160 74 -78.6860 75 -78.6860 76 -80.1012 77 -75.9153 78 -78.5379 79 -78.5379 80 -76.9670 81 -76.9670 82 -80.6701 83 -80.6701 84 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9.19979 -0.014462 0.126131 0.163221 1.21654 1.79919 9.19979 -0.014462 -0.126131 0.163221 7.62518 10.05101 8.93092 0.073335 0.056784 0.116804 7.62518 6.00459 8.93092 0.073335 -0.056784 0.116804 6.06247 9.68145 9.02660 -0.296737 -0.039108 0.017138 6.06247 6.37415 9.02660 -0.296737 0.039108 0.017138 0.90107 10.05788 5.99207 -0.078429 0.063485 0.005062 0.90107 5.99772 5.99207 -0.078429 -0.063485 0.005062 1.26106 11.18290 7.00281 0.010150 -0.029031 0.017818 1.26106 4.87270 7.00281 0.010150 0.029031 0.017818 2.34074 8.02780 3.85041 0.139543 0.000000 -0.084395 3.84310 8.02780 3.11051 0.127634 0.000000 0.130217 7.05643 0.00000 2.01557 0.181673 0.000000 0.019946 7.78750 0.00000 0.59710 0.342744 0.000000 -0.293585 6.32707 0.00000 8.56870 0.077741 0.000000 0.188139 5.39806 0.00000 9.77310 -0.314216 0.000000 0.071328 1.55656 2.48608 4.90029 0.004324 -0.056515 -0.001931 1.55656 13.56952 4.90029 0.004324 0.056515 -0.001931 0.62644 1.97387 3.72942 -0.077576 -0.021521 -0.096007 0.62644 14.08173 3.72942 -0.077576 0.021521 -0.096007 5.83340 5.84344 1.43640 -0.264188 0.043201 0.083906 5.83340 10.21216 1.43640 -0.264188 -0.043201 0.083906 7.12669 6.16795 0.76770 0.049688 0.062374 -0.207747 7.12669 9.88765 0.76770 0.049688 -0.062374 -0.207747 0.71385 2.02638 1.08139 -0.254617 -0.080705 0.021999 0.71385 14.02922 1.08139 -0.254617 0.080705 0.021999 2.21745 1.61345 0.97014 0.240387 -0.251365 -0.025818 2.21745 14.44215 0.97014 0.240387 0.251365 -0.025818 7.49418 2.06400 4.01049 -0.010609 0.085056 -0.043152 7.49418 13.99160 4.01049 -0.010609 -0.085056 -0.043152 7.29314 3.23820 3.00895 -0.003330 -0.004485 -0.098943 7.29314 12.81740 3.00895 -0.003330 0.004485 -0.098943 5.83452 0.00000 5.80227 -0.090930 0.000000 0.209427 4.52815 0.00000 6.71039 0.199885 0.000000 0.055868 ----------------------------------------------------------------------------------- total drift: -0.084098 0.000000 0.282026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.3010320708 eV energy without entropy= -668.3010320708 energy(sigma->0) = -668.30103207 d Force = 0.3450225E-01[ 0.162E-02, 0.674E-01] d Energy = 0.3477322E-01-0.271E-03 d Force = 0.2077897E+02[ 0.209E+02, 0.206E+02] d Ewald = 0.2077921E+02-0.238E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7977183E-01 (-0.5197376E+01) number of electron 559.9999982 magnetization augmentation part 34.7310529 magnetization free energy = -0.658800839960E+03 energy without entropy= -0.658800839960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1038616E+00 (-0.1244028E+00) number of electron 559.9999982 magnetization augmentation part 34.7278103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0459 1.0459 free energy = -0.658904701536E+03 energy without entropy= -0.658904701536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8822983E-02 (-0.4003369E-02) number of electron 559.9999982 magnetization augmentation part 34.7276209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 1.0482 1.7893 free energy = -0.658895878554E+03 energy without entropy= -0.658895878554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2042172E-02 (-0.1893947E-02) number of electron 559.9999982 magnetization augmentation part 34.7294757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 2.1931 0.9719 0.9719 free energy = -0.658893836381E+03 energy without entropy= -0.658893836381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1033115E-03 (-0.3348308E-03) number of electron 559.9999982 magnetization augmentation part 34.7281993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 2.3694 1.0591 1.0591 0.7762 free energy = -0.658893939693E+03 energy without entropy= -0.658893939693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1608061E-03 (-0.8681143E-04) number of electron 559.9999982 magnetization augmentation part 34.7274823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.4679 1.1267 1.1267 0.9491 0.9491 free energy = -0.658894100499E+03 energy without entropy= -0.658894100499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1494314E-03 (-0.1190703E-04) number of electron 559.9999982 magnetization augmentation part 34.7276875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 2.5483 1.8018 0.9818 0.9818 1.1074 0.8200 free energy = -0.658894249930E+03 energy without entropy= -0.658894249930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2115705E-03 (-0.1123559E-04) number of electron 559.9999982 magnetization augmentation part 34.7276780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.6025 1.8811 1.1633 0.9672 0.9672 0.9709 0.9709 free energy = -0.658894461501E+03 energy without entropy= -0.658894461501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1294570E-03 (-0.3886494E-05) number of electron 559.9999982 magnetization augmentation part 34.7276369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.6568 2.1138 1.2323 1.2323 1.0173 1.0173 0.9129 0.6999 free energy = -0.658894590958E+03 energy without entropy= -0.658894590958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1406563E-03 (-0.3034110E-05) number of electron 559.9999982 magnetization augmentation part 34.7276678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 2.4186 2.4186 1.3493 1.3493 0.9608 0.9608 0.9976 0.9329 0.7725 free energy = -0.658894731614E+03 energy without entropy= -0.658894731614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9131213E-04 (-0.1636027E-05) number of electron 559.9999982 magnetization augmentation part 34.7276678 magnetization free energy = -0.658894822926E+03 energy without entropy= -0.658894822926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1549 2 -38.0339 3 -38.1508 4 -38.1508 5 -37.8398 6 -39.0707 7 -38.6665 8 -38.6665 9 -42.3592 10 -42.3592 11 -45.1979 12 -45.1979 13 -45.2141 14 -45.2852 15 -43.2778 16 -43.2778 17 -97.0701 18 -97.0701 19 -97.1153 20 -97.1153 21 -99.5389 22 -99.5389 23 -99.3215 24 -99.3215 25 -97.2824 26 -96.5144 27 -96.1839 28 -96.1839 29 -97.8435 30 -97.4909 31 -96.4900 32 -96.4900 33 -77.0412 34 -77.0412 35 -76.4269 36 -76.4269 37 -77.0164 38 -77.0164 39 -76.4254 40 -76.4254 41 -76.6352 42 -76.6352 43 -76.6315 44 -76.6315 45 -77.0422 46 -77.0422 47 -76.7356 48 -76.7356 49 -76.0628 50 -79.4439 51 -78.3672 52 -78.3672 53 -75.0884 54 -75.0884 55 -78.7013 56 -78.7013 57 -78.0374 58 -78.0374 59 -79.4890 60 -79.2818 61 -79.2818 62 -78.8336 63 -78.8336 64 -79.4685 65 -79.4685 66 -79.4675 67 -79.4675 68 -79.5114 69 -79.5114 70 -78.6761 71 -78.6761 72 -79.0269 73 -79.0269 74 -78.6682 75 -78.6682 76 -80.1947 77 -75.9314 78 -78.5955 79 -78.5955 80 -76.9694 81 -76.9694 82 -80.7245 83 -80.7245 84 -78.8790 85 -78.8790 86 -77.8770 87 -40.2996 88 -40.2902 89 -41.5052 90 -43.8490 91 -41.5829 92 -41.5829 93 -41.7644 94 -41.7644 95 -39.3406 96 -39.3406 97 -38.9422 98 -38.9422 99 -42.2874 100 -42.2874 101 -41.5153 102 -41.5153 103 -41.8105 104 -41.8105 105 -40.6560 106 -40.6560 107 -42.0758 108 -42.7632 109 -42.8529 110 -44.2994 111 -39.8392 112 -40.1361 113 -41.2715 114 -41.2715 115 -42.4392 116 -42.4392 117 -40.8470 118 -40.8470 119 -41.1419 120 -41.1419 121 -44.0352 122 -44.0352 123 -43.8483 124 -43.8483 125 -42.4569 126 -42.4569 127 -42.3992 128 -42.3992 129 -41.9714 130 -41.5678 E-fermi : -1.5244 XC(G=0): -4.1631 alpha+bet : -3.3226 Fermi energy: -1.5244103016 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8765 2.00000 2 -31.8167 2.00000 3 -31.4101 2.00000 4 -31.4100 2.00000 5 -30.8896 2.00000 6 -30.8895 2.00000 7 -30.7692 2.00000 8 -30.5760 2.00000 9 -28.0053 2.00000 10 -27.9992 2.00000 11 -27.7568 2.00000 12 -27.7512 2.00000 13 -25.5668 2.00000 14 -25.5658 2.00000 15 -25.4032 2.00000 16 -25.4029 2.00000 17 -25.3794 2.00000 18 -25.3722 2.00000 19 -24.8078 2.00000 20 -24.3789 2.00000 21 -23.9229 2.00000 22 -23.9075 2.00000 23 -23.8918 2.00000 24 -23.8778 2.00000 25 -23.8011 2.00000 26 -23.7985 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2.00000 175 -7.5458 2.00000 176 -7.4479 2.00000 177 -7.4239 2.00000 178 -7.4171 2.00000 179 -7.3807 2.00000 180 -7.3688 2.00000 181 -7.3058 2.00000 182 -7.2813 2.00000 183 -7.1911 2.00000 184 -7.0833 2.00000 185 -7.0675 2.00000 186 -6.8478 2.00000 187 -6.8107 2.00000 188 -6.7304 2.00000 189 -6.3231 2.00000 190 -6.3081 2.00000 191 -6.2869 2.00000 192 -6.2394 2.00000 193 -6.2026 2.00000 194 -6.1636 2.00000 195 -6.0525 2.00000 196 -6.0013 2.00000 197 -5.8465 2.00000 198 -5.8465 2.00000 199 -5.7851 2.00000 200 -5.7659 2.00000 201 -5.7592 2.00000 202 -5.7356 2.00000 203 -5.7234 2.00000 204 -5.6940 2.00000 205 -5.6859 2.00000 206 -5.6575 2.00000 207 -5.6547 2.00000 208 -5.6263 2.00000 209 -5.6146 2.00000 210 -5.5806 2.00000 211 -5.5659 2.00000 212 -5.5453 2.00000 213 -5.5015 2.00000 214 -5.5008 2.00000 215 -5.4913 2.00000 216 -5.4751 2.00000 217 -5.4585 2.00000 218 -5.4283 2.00000 219 -5.4151 2.00000 220 -5.3882 2.00000 221 -5.3367 2.00000 222 -5.3231 2.00000 223 -5.2843 2.00000 224 -5.2462 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4.26360 0.000237 0.049804 -0.105795 9.00573 12.06480 5.10076 -0.080208 0.068806 0.242603 9.00573 3.99080 5.10076 -0.080208 -0.068806 0.242603 2.29617 3.97104 0.73286 -0.141721 0.097058 0.059316 2.29617 12.08456 0.73286 -0.141721 -0.097058 0.059316 0.24109 8.02780 0.78538 -0.198230 0.000000 0.055751 5.03731 0.00000 0.84053 0.369034 0.000000 0.048636 6.06218 12.04427 9.29955 0.105393 0.327813 -0.164208 6.06218 4.01133 9.29955 0.105393 -0.327813 -0.164208 8.51706 13.33772 7.99853 -0.315358 -0.011559 0.289235 8.51706 2.71788 7.99853 -0.315358 0.011559 0.289235 3.71441 10.78755 7.94389 0.925029 0.107815 0.240143 3.71441 5.26805 7.94389 0.925029 -0.107815 0.240143 9.49953 5.23959 1.91946 -0.001798 0.181609 -0.071755 9.49953 10.81601 1.91946 -0.001798 -0.181609 -0.071755 4.73725 2.76723 1.89149 -0.261124 0.156232 0.030516 4.73725 13.28837 1.89149 -0.261124 -0.156232 0.030516 1.47307 8.02780 5.44596 -0.029499 0.000000 -0.066750 7.74144 8.02780 7.10569 0.009346 0.000000 0.169488 2.77060 14.21275 6.10954 -0.048839 -0.076825 0.020963 2.77060 1.84285 6.10954 -0.048839 0.076825 0.020963 6.81338 0.00000 3.83325 -0.109872 0.000000 0.262650 0.70782 0.00000 2.54057 -0.122304 0.000000 -0.001445 5.56429 6.22771 3.63687 -0.013643 0.021543 -0.012103 5.56429 9.82789 3.63687 -0.013643 -0.021543 -0.012103 4.32444 12.07892 8.51073 0.161739 0.054083 0.115598 4.32444 3.97668 8.51073 0.161739 -0.054083 0.115598 9.03219 12.03327 8.42644 -0.024548 0.257393 -0.267486 9.03219 4.02233 8.42644 -0.024548 -0.257393 -0.267486 7.04035 13.39977 8.40453 -0.282549 -0.158293 -0.090941 7.04035 2.65583 8.40453 -0.282549 0.158293 -0.090941 9.16963 14.52371 8.54885 0.047086 -0.376656 -0.117413 9.16963 1.53189 8.54885 0.047086 0.376656 -0.117413 4.44440 9.65378 8.58958 -0.271225 -0.000326 -0.162765 4.44440 6.40182 8.58958 -0.271225 0.000326 -0.162765 2.29232 10.77513 8.19836 -0.574173 0.035582 0.079251 2.29232 5.28047 8.19836 -0.574173 -0.035582 0.079251 8.49085 13.47544 6.46503 0.129059 -0.245857 0.219591 8.49085 2.58016 6.46503 0.129059 0.245857 0.219591 4.02957 10.79779 6.48263 0.016537 -0.179337 -0.109204 4.02957 5.25781 6.48263 0.016537 0.179337 -0.109204 1.60776 8.02780 9.15525 -0.250623 0.000000 0.259948 2.11609 8.02780 0.68055 0.214394 0.000000 -0.105923 7.54696 10.72391 5.65723 0.050789 0.102083 0.030228 7.54696 5.33169 5.65723 0.050789 -0.102083 0.030228 2.18373 14.11063 9.38286 0.028241 0.075019 0.191275 2.18373 1.94497 9.38286 0.028241 -0.075019 0.191275 6.80199 10.23841 9.42265 0.184561 -0.041700 0.088558 6.80199 5.81719 9.42265 0.184561 0.041700 0.088558 0.83890 11.03551 6.09227 0.000351 -0.022893 -0.020217 0.83890 5.02009 6.09227 0.000351 0.022893 -0.020217 2.88021 8.02780 2.95645 0.074489 0.000000 0.063920 4.07754 3.99538 1.31017 0.028185 -0.046046 -0.128641 4.07754 12.06022 1.31017 0.028185 0.046046 -0.128641 8.96992 4.00776 1.36675 -0.033550 0.054150 0.096787 8.96992 12.04784 1.36675 -0.033550 -0.054150 0.096787 1.34383 5.42023 1.44794 0.213059 -0.098416 0.336383 1.34383 10.63537 1.44794 0.213059 0.098416 0.336383 8.83791 6.47805 1.33404 -0.194628 0.361400 -0.230226 8.83791 9.57755 1.33404 -0.194628 -0.361400 -0.230226 3.99417 1.57147 1.16793 0.037020 -0.249841 0.149521 3.99417 14.48413 1.16793 0.037020 0.249841 0.149521 6.12542 2.67144 1.51209 0.316717 0.107286 0.077762 6.12542 13.38416 1.51209 0.316717 -0.107286 0.077762 9.43308 5.38513 3.37597 0.096718 -0.195471 0.160497 9.43308 10.67047 3.37597 0.096718 0.195471 0.160497 4.42981 2.69211 3.31387 0.039385 -0.154116 -0.033567 4.42981 13.36349 3.31387 0.039385 0.154116 -0.033567 6.93983 0.00000 1.00364 0.126693 0.000000 -0.425197 6.32566 0.00000 9.56759 -0.214883 0.000000 0.134654 0.87056 2.80017 4.19426 -0.073394 0.150487 -0.267227 0.87056 13.25543 4.19426 -0.073394 -0.150487 -0.267227 6.17703 6.01269 0.53042 -0.085467 -0.059464 -0.067548 6.17703 10.04291 0.53042 -0.085467 0.059464 -0.067548 1.52255 2.20119 0.56511 -0.176212 0.026624 -0.039234 1.52255 13.85441 0.56511 -0.176212 -0.026624 -0.039234 7.58751 3.04290 3.92319 -0.051734 0.066456 -0.100930 7.58751 13.01270 3.92319 -0.051734 -0.066456 -0.100930 5.51626 0.00000 6.72381 -0.048115 0.000000 -0.003254 1.67389 8.02780 8.18755 0.037739 0.000000 -0.064738 0.64715 8.02780 9.31335 0.078079 0.000000 -0.029971 2.49762 8.02780 1.76485 0.026757 0.000000 -0.202529 2.90247 8.02780 0.12209 0.048927 0.000000 -0.208337 6.82773 10.45774 5.01427 -0.074880 -0.000448 -0.052044 6.82773 5.59786 5.01427 -0.074880 0.000448 -0.052044 7.68771 9.94226 6.25236 0.006760 0.009799 0.065737 7.68771 6.11334 6.25236 0.006760 -0.009799 0.065737 2.47746 13.70461 8.55333 0.188738 -0.154374 -0.024204 2.47746 2.35099 8.55333 0.188738 0.154374 -0.024204 1.22830 14.26192 9.21784 0.100529 0.088203 0.140319 1.22830 1.79368 9.21784 0.100529 -0.088203 0.140319 7.62699 10.03698 8.94060 0.132393 0.066061 0.058579 7.62699 6.01862 8.94060 0.132393 -0.066061 0.058579 6.05968 9.68474 9.03361 -0.263845 0.004661 0.023700 6.05968 6.37086 9.03361 -0.263845 -0.004661 0.023700 0.89655 10.05819 5.99302 -0.084434 -0.021297 -0.022079 0.89655 5.99741 5.99302 -0.084434 0.021297 -0.022079 1.26574 11.17774 7.00500 -0.082442 -0.023704 -0.121377 1.26574 4.87786 7.00500 -0.082442 0.023704 -0.121377 2.33678 8.02780 3.83489 0.224552 0.000000 -0.099544 3.85331 8.02780 3.11092 0.103676 0.000000 0.144007 7.07999 0.00000 2.01133 0.275330 0.000000 0.207389 7.80846 0.00000 0.58499 0.118085 0.000000 -0.142606 6.33279 0.00000 8.58917 0.070083 0.000000 0.164026 5.37666 0.00000 9.77625 -0.165152 0.000000 0.023117 1.55444 2.48889 4.89181 0.057624 -0.098486 0.058853 1.55444 13.56671 4.89181 0.057624 0.098486 0.058853 0.61735 1.97715 3.72394 -0.048851 -0.004494 -0.068203 0.61735 14.07845 3.72394 -0.048851 0.004494 -0.068203 5.81917 5.85083 1.42861 -0.194081 0.060927 -0.014837 5.81917 10.20477 1.42861 -0.194081 -0.060927 -0.014837 7.11495 6.16673 0.74752 -0.021317 0.053587 -0.195878 7.11495 9.88887 0.74752 -0.021317 -0.053587 -0.195878 0.70570 2.00916 1.07478 -0.121706 -0.016221 -0.050974 0.70570 14.04644 1.07478 -0.121706 0.016221 -0.050974 2.21044 1.60571 0.95867 0.185609 -0.151576 -0.071996 2.21044 14.44989 0.95867 0.185609 0.151576 -0.071996 7.49464 2.06633 4.00909 -0.028450 -0.007022 -0.030733 7.49464 13.98927 4.00909 -0.028450 0.007022 -0.030733 7.29948 3.24207 3.00609 0.020530 -0.036390 0.020410 7.29948 12.81353 3.00609 0.020530 0.036390 0.020410 5.82982 0.00000 5.79761 -0.015779 0.000000 -0.023745 4.53329 0.00000 6.71264 0.122849 0.000000 0.042088 ----------------------------------------------------------------------------------- total drift: -0.073607 0.000000 0.220990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.4763319144 eV energy without entropy= -668.4763319144 energy(sigma->0) = -668.47633191 d Force = 0.1754357E+00[ 0.827E-01, 0.268E+00] d Energy = 0.1752998E+00 0.136E-03 d Force = 0.2568831E+02[ 0.259E+02, 0.254E+02] d Ewald = 0.2568828E+02 0.274E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.175300 1 .order -0.175436 -0.268146 -0.082725 (g-gl).g = 0.688E+00 g.g = 0.742E+00 gl.gl = 0.722E+00 g(Force) = 0.742E+00 g(Stress)= 0.000E+00 ortho = 0.696E-02 gamma = 0.95303 trial = 0.35826 opt step = 0.51810 (harmonic = 0.51810) maximal distance =0.03773994 next E = -668.494922 (d E = -0.19389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2084057E-03 (-0.1034962E+01) number of electron 559.9999963 magnetization augmentation part 34.7355886 magnetization free energy = -0.658894523209E+03 energy without entropy= -0.658894523209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2034247E-01 (-0.2458366E-01) number of electron 559.9999963 magnetization augmentation part 34.7326079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0362 1.0362 free energy = -0.658914865676E+03 energy without entropy= -0.658914865676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1813165E-02 (-0.7872454E-03) number of electron 559.9999963 magnetization augmentation part 34.7342933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 1.0494 1.8259 free energy = -0.658913052511E+03 energy without entropy= -0.658913052511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4859161E-03 (-0.4014815E-03) number of electron 559.9999963 magnetization augmentation part 34.7355754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.2211 0.9647 0.9647 free energy = -0.658912566595E+03 energy without entropy= -0.658912566595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6772098E-05 (-0.7060322E-04) number of electron 559.9999963 magnetization augmentation part 34.7355754 magnetization free energy = -0.658912573367E+03 energy without entropy= -0.658912573367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1502 2 -38.0236 3 -38.1462 4 -38.1462 5 -37.8464 6 -39.0910 7 -38.6649 8 -38.6649 9 -42.3616 10 -42.3616 11 -45.1904 12 -45.1904 13 -45.1949 14 -45.3102 15 -43.2816 16 -43.2816 17 -97.0699 18 -97.0699 19 -97.1070 20 -97.1070 21 -99.5343 22 -99.5343 23 -99.3166 24 -99.3166 25 -97.2777 26 -96.5131 27 -96.1830 28 -96.1830 29 -97.8518 30 -97.5248 31 -96.4895 32 -96.4895 33 -77.0277 34 -77.0277 35 -76.4363 36 -76.4363 37 -77.0110 38 -77.0110 39 -76.4403 40 -76.4403 41 -76.6098 42 -76.6098 43 -76.6858 44 -76.6858 45 -77.0286 46 -77.0286 47 -76.7035 48 -76.7035 49 -76.0695 50 -79.4441 51 -78.3585 52 -78.3585 53 -75.1091 54 -75.1091 55 -78.6873 56 -78.6873 57 -78.0385 58 -78.0385 59 -79.4822 60 -79.2431 61 -79.2431 62 -78.8672 63 -78.8672 64 -79.4634 65 -79.4634 66 -79.4313 67 -79.4313 68 -79.5278 69 -79.5278 70 -78.7136 71 -78.7136 72 -79.0273 73 -79.0273 74 -78.6557 75 -78.6557 76 -80.2306 77 -75.9415 78 -78.6154 79 -78.6154 80 -76.9686 81 -76.9686 82 -80.7416 83 -80.7416 84 -78.9024 85 -78.9024 86 -77.8712 87 -40.2569 88 -40.1344 89 -41.5086 90 -43.8357 91 -41.5786 92 -41.5786 93 -41.7395 94 -41.7395 95 -39.4167 96 -39.4167 97 -38.9528 98 -38.9528 99 -42.2858 100 -42.2858 101 -41.4910 102 -41.4910 103 -41.8197 104 -41.8197 105 -40.6518 106 -40.6518 107 -42.0668 108 -42.7537 109 -42.9261 110 -44.2994 111 -39.8522 112 -40.1218 113 -41.2998 114 -41.2998 115 -42.4585 116 -42.4585 117 -40.8333 118 -40.8333 119 -41.1284 120 -41.1284 121 -44.0310 122 -44.0310 123 -43.8617 124 -43.8617 125 -42.4881 126 -42.4881 127 -42.4129 128 -42.4129 129 -41.9966 130 -41.5763 E-fermi : -1.5338 XC(G=0): -4.1570 alpha+bet : -3.3226 Fermi energy: -1.5338435147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8718 2.00000 2 -31.8363 2.00000 3 -31.4085 2.00000 4 -31.4084 2.00000 5 -30.8850 2.00000 6 -30.8848 2.00000 7 -30.7589 2.00000 8 -30.5819 2.00000 9 -28.0211 2.00000 10 -28.0152 2.00000 11 -27.7917 2.00000 12 -27.7859 2.00000 13 -25.5896 2.00000 14 -25.5887 2.00000 15 -25.4123 2.00000 16 -25.4121 2.00000 17 -25.3859 2.00000 18 -25.3786 2.00000 19 -24.8394 2.00000 20 -24.3745 2.00000 21 -23.9465 2.00000 22 -23.9320 2.00000 23 -23.8962 2.00000 24 -23.8903 2.00000 25 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0.762E+01 0.163E-02 0.291E-02 -.133E-02 -.245E+02 -.195E-12 0.327E+02 0.274E+02 -.434E-13 -.404E+02 -.290E+01 0.000E+00 0.757E+01 0.125E-02 -.521E-13 -.360E-02 0.788E+02 0.336E-12 -.751E+02 -.868E+02 -.590E-13 0.755E+02 0.812E+01 0.000E+00 -.299E+00 -.165E-02 -.804E-13 -.144E-02 ----------------------------------------------------------------------------------------------- 0.221E+02 0.694E-11 0.177E+03 -.909E-12 -.280E-12 -.682E-12 -.222E+02 0.000E+00 -.177E+03 0.165E-01 0.388E-12 0.203E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15535 8.02780 4.05655 -0.109085 0.000000 -0.113910 4.65002 8.02780 6.39000 0.045168 0.000000 -0.085166 5.59645 13.02453 6.12161 0.066252 0.111366 -0.116330 5.59645 3.03107 6.12161 0.066252 -0.111366 -0.116330 0.10835 0.00000 6.51042 0.253397 0.000000 0.049706 3.59629 0.00000 3.96617 -0.118623 0.000000 -0.061144 2.85536 4.94284 4.26582 0.005666 -0.045430 -0.099574 2.85536 11.11276 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0.89454 10.05832 5.99344 -0.087270 -0.059130 -0.034093 0.89454 5.99728 5.99344 -0.087270 0.059130 -0.034093 1.26783 11.17543 7.00597 -0.125091 -0.021059 -0.183843 1.26783 4.88017 7.00597 -0.125091 0.021059 -0.183843 2.33501 8.02780 3.82796 0.264324 0.000000 -0.107335 3.85787 8.02780 3.11110 0.091751 0.000000 0.149748 7.09050 0.00000 2.00943 0.318932 0.000000 0.295902 7.81782 0.00000 0.57958 0.016975 0.000000 -0.070063 6.33534 0.00000 8.59830 0.064976 0.000000 0.158591 5.36711 0.00000 9.77765 -0.096843 0.000000 0.002978 1.55350 2.49014 4.88802 0.081339 -0.117560 0.085420 1.55350 13.56546 4.88802 0.081339 0.117560 0.085420 0.61329 1.97861 3.72150 -0.035739 0.003274 -0.055829 0.61329 14.07699 3.72150 -0.035739 -0.003274 -0.055829 5.81282 5.85413 1.42513 -0.162896 0.067430 -0.058326 5.81282 10.20147 1.42513 -0.162896 -0.067430 -0.058326 7.10971 6.16619 0.73852 -0.053736 0.049278 -0.189476 7.10971 9.88941 0.73852 -0.053736 -0.049278 -0.189476 0.70207 2.00148 1.07183 -0.056997 0.016783 -0.085445 0.70207 14.05412 1.07183 -0.056997 -0.016783 -0.085445 2.20731 1.60225 0.95354 0.158343 -0.102512 -0.092926 2.20731 14.45335 0.95354 0.158343 0.102512 -0.092926 7.49485 2.06737 4.00847 -0.035673 -0.048639 -0.025714 7.49485 13.98823 4.00847 -0.035673 0.048639 -0.025714 7.30232 3.24380 3.00482 0.030815 -0.050965 0.074649 7.30232 12.81180 3.00482 0.030815 0.050965 0.074649 5.82772 0.00000 5.79554 0.018406 0.000000 -0.132454 4.53559 0.00000 6.71365 0.089578 0.000000 0.036439 ----------------------------------------------------------------------------------- total drift: -0.045050 0.000000 0.178355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.4945781244 eV energy without entropy= -668.4945781244 energy(sigma->0) = -668.49457812 d Force = 0.1872538E-01[ 0.543E-03, 0.369E-01] d Energy = 0.1824621E-01 0.479E-03 d Force = 0.1161640E+02[ 0.117E+02, 0.116E+02] d Ewald = 0.1161641E+02-0.118E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8632221E-01 (-0.4166465E+01) number of electron 559.9999897 magnetization augmentation part 34.7321659 magnetization free energy = -0.658998888802E+03 energy without entropy= -0.658998888802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8830819E-01 (-0.1042475E+00) number of electron 559.9999897 magnetization augmentation part 34.7361130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0278 1.0278 free energy = -0.659087196989E+03 energy without entropy= -0.659087196989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6573185E-02 (-0.3251153E-02) number of electron 559.9999897 magnetization augmentation part 34.7311163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 1.0300 1.7886 free energy = -0.659080623804E+03 energy without entropy= -0.659080623804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1260285E-02 (-0.1808523E-02) number of electron 559.9999897 magnetization augmentation part 34.7299149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.1252 0.9928 0.9928 free energy = -0.659079363520E+03 energy without entropy= -0.659079363520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4028199E-04 (-0.3501844E-03) number of electron 559.9999897 magnetization augmentation part 34.7295610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.4450 1.0488 1.0488 0.8226 free energy = -0.659079403802E+03 energy without entropy= -0.659079403802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1927630E-03 (-0.6219817E-04) number of electron 559.9999897 magnetization augmentation part 34.7297726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.5557 1.0788 1.0788 1.0126 1.0126 free energy = -0.659079596565E+03 energy without entropy= -0.659079596565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1335979E-03 (-0.6903508E-05) number of electron 559.9999897 magnetization augmentation part 34.7298919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.6941 1.8491 1.1436 0.8560 0.9973 0.9973 free energy = -0.659079730163E+03 energy without entropy= -0.659079730163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1702912E-03 (-0.8754805E-05) number of electron 559.9999897 magnetization augmentation part 34.7299766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.7611 1.7642 1.3185 0.9952 0.9952 0.9191 0.9191 free energy = -0.659079900454E+03 energy without entropy= -0.659079900454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.7826941E-04 (-0.2444789E-05) number of electron 559.9999897 magnetization augmentation part 34.7299766 magnetization free energy = -0.659079978723E+03 energy without entropy= -0.659079978723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1489 2 -38.0332 3 -38.1622 4 -38.1622 5 -37.8728 6 -39.1405 7 -38.6705 8 -38.6705 9 -42.3451 10 -42.3451 11 -45.2044 12 -45.2044 13 -45.1843 14 -45.3225 15 -43.3236 16 -43.3236 17 -97.0776 18 -97.0776 19 -97.1187 20 -97.1187 21 -99.5447 22 -99.5447 23 -99.3211 24 -99.3211 25 -97.2411 26 -96.5065 27 -96.2033 28 -96.2033 29 -97.8853 30 -97.5751 31 -96.5022 32 -96.5022 33 -77.1216 34 -77.1216 35 -76.4480 36 -76.4480 37 -77.0644 38 -77.0644 39 -76.4648 40 -76.4648 41 -76.7006 42 -76.7006 43 -76.5534 44 -76.5534 45 -76.9946 46 -76.9946 47 -76.6921 48 -76.6921 49 -76.0462 50 -79.4552 51 -78.3427 52 -78.3427 53 -75.1553 54 -75.1553 55 -78.6778 56 -78.6778 57 -77.9873 58 -77.9873 59 -79.4703 60 -79.2637 61 -79.2637 62 -78.8843 63 -78.8843 64 -79.4837 65 -79.4837 66 -79.4246 67 -79.4246 68 -79.5439 69 -79.5439 70 -78.6669 71 -78.6669 72 -79.0277 73 -79.0277 74 -78.6803 75 -78.6803 76 -80.2471 77 -75.9860 78 -78.6314 79 -78.6314 80 -76.9765 81 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251115 Edisp (eV): -9.58382 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 105569.47027104316.97480************ -0.00000 -0.00000 513.16722 Hartree114638.92709114030.99665************ -0.00000 -0.00000 387.14570 E(xc) -2506.58359 -2510.57969 -2505.03485 -0.00000 -0.00000 1.52290 Local ************************214711.81426 0.00000 -0.00000 -885.93583 n-local -664.09042 -669.01918 -687.71423 -0.00000 -0.00000 -5.18575 augment 151.69984 165.95712 155.80931 -0.00000 -0.00000 -0.18015 Kinetic 10155.50051 10362.37340 10206.24500 0.00001 -0.00000 -10.41800 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.51995 -10.28137 -8.30631 0.00000 -0.00000 0.10632 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0.117342 0.021160 4.44181 9.65832 8.58841 -0.016765 -0.229901 0.096058 4.44181 6.39728 8.58841 -0.016765 0.229901 0.096058 2.29203 10.77367 8.19351 -0.089093 0.084111 -0.007368 2.29203 5.28193 8.19351 -0.089093 -0.084111 -0.007368 8.49151 13.47361 6.46519 0.114380 -0.171761 0.243527 8.49151 2.58199 6.46519 0.114380 0.171761 0.243527 4.04751 10.79569 6.48399 -0.003394 -0.149696 -0.055208 4.04751 5.25991 6.48399 -0.003394 0.149696 -0.055208 1.60469 8.02780 9.17410 -1.046046 0.000000 -0.203680 2.13008 8.02780 0.67234 0.273420 0.000000 -0.155261 7.54453 10.72832 5.65889 0.000652 -0.098186 0.063782 7.54453 5.32728 5.65889 0.000652 0.098186 0.063782 2.20348 14.11934 9.39223 -0.015140 0.162761 0.335527 2.20348 1.93626 9.39223 -0.015140 -0.162761 0.335527 6.80676 10.24452 9.42257 -0.117637 -0.064211 0.085168 6.80676 5.81108 9.42257 -0.117637 0.064211 0.085168 0.83280 11.03348 6.09520 0.024000 0.035470 -0.031274 0.83280 5.02212 6.09520 0.024000 -0.035470 -0.031274 2.89491 8.02780 2.94714 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3.71622 -0.022533 -0.021480 -0.046574 5.79887 5.86115 1.41790 -0.086614 0.079488 -0.134977 5.79887 10.19445 1.41790 -0.086614 -0.079488 -0.134977 7.09923 6.16581 0.71928 -0.131464 0.032346 -0.167092 7.09923 9.88979 0.71928 -0.131464 -0.032346 -0.167092 0.69456 1.98736 1.06522 -0.011068 0.056529 -0.092408 0.69456 14.06824 1.06522 -0.011068 -0.056529 -0.092408 2.20352 1.59448 0.94279 0.026302 0.051927 -0.164984 2.20352 14.46112 0.94279 0.026302 -0.051927 -0.164984 7.49477 2.06868 4.00697 -0.040424 -0.018113 -0.032139 7.49477 13.98692 4.00697 -0.040424 0.018113 -0.032139 7.30800 3.24637 3.00341 -0.010497 -0.045476 -0.002687 7.30800 12.80923 3.00341 -0.010497 0.045476 -0.002687 5.82405 0.00000 5.78994 0.028863 0.000000 -0.171913 4.54103 0.00000 6.71600 -0.071632 0.000000 0.029236 ----------------------------------------------------------------------------------- total drift: 0.045275 0.000000 0.263515 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.6637945237 eV energy without entropy= -668.6637945237 energy(sigma->0) = -668.66379452 d Force = 0.1695222E+00[ 0.118E+00, 0.221E+00] d Energy = 0.1692164E+00 0.306E-03 d Force = 0.6549109E+02[ 0.657E+02, 0.653E+02] d Ewald = 0.6549087E+02 0.226E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.169216 1 .order -0.169522 -0.220934 -0.118110 (g-gl).g = 0.826E+00 g.g = 0.821E+00 gl.gl = 0.742E+00 g(Force) = 0.821E+00 g(Stress)= 0.000E+00 ortho = 0.340E-02 gamma = 1.11354 trial = 0.26782 opt step = 0.57546 (harmonic = 0.57546) maximal distance =0.05098764 next E = -668.731934 (d E = -0.23736) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3759059E-01 (-0.5497377E+01) number of electron 559.9999879 magnetization augmentation part 34.7249221 magnetization free energy = -0.659042309861E+03 energy without entropy= -0.659042309861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1165557E+00 (-0.1379465E+00) number of electron 559.9999879 magnetization augmentation part 34.7311996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0373 1.0373 free energy = -0.659158865578E+03 energy without entropy= -0.659158865578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8894326E-02 (-0.4369999E-02) number of electron 559.9999879 magnetization augmentation part 34.7239818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 1.0130 1.7800 free energy = -0.659149971252E+03 energy without entropy= -0.659149971252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1875085E-02 (-0.2309159E-02) number of electron 559.9999879 magnetization augmentation part 34.7218552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.1091 0.9715 0.9715 free energy = -0.659148096167E+03 energy without entropy= -0.659148096167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2357598E-04 (-0.4202759E-03) number of electron 559.9999879 magnetization augmentation part 34.7215301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.4064 1.0310 1.0310 0.8247 free energy = -0.659148119743E+03 energy without entropy= -0.659148119743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2008197E-03 (-0.7723954E-04) number of electron 559.9999879 magnetization augmentation part 34.7218671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.5410 0.9847 0.9847 1.0844 1.0844 free energy = -0.659148320563E+03 energy without entropy= -0.659148320563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1435829E-03 (-0.8121685E-05) number of electron 559.9999879 magnetization augmentation part 34.7220091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 2.6794 1.8050 1.1562 0.8620 0.9887 0.9887 free energy = -0.659148464146E+03 energy without entropy= -0.659148464146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1815047E-03 (-0.1102720E-04) number of electron 559.9999879 magnetization augmentation part 34.7221295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 2.7838 1.7368 1.3136 0.9995 0.9995 0.9276 0.9276 free energy = -0.659148645650E+03 energy without entropy= -0.659148645650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8977268E-04 (-0.3061124E-05) number of electron 559.9999879 magnetization augmentation part 34.7221295 magnetization free energy = -0.659148735423E+03 energy without entropy= -0.659148735423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1488 2 -38.0481 3 -38.1838 4 -38.1838 5 -37.9011 6 -39.1950 7 -38.6782 8 -38.6782 9 -42.3252 10 -42.3252 11 -45.2211 12 -45.2211 13 -45.1786 14 -45.3332 15 -43.3747 16 -43.3747 17 -97.0858 18 -97.0858 19 -97.1333 20 -97.1333 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 105480.18443104274.94302************ 0.00000 -0.00000 496.37253 Hartree114561.76941113951.62882************ -0.00000 -0.00000 373.65524 E(xc) -2506.37374 -2510.29863 -2504.89391 -0.00000 -0.00000 1.51180 Local ************************214576.00395 -0.00000 -0.00000 -856.28693 n-local -664.74109 -667.33476 -687.35693 -0.00000 0.00000 -4.78164 augment 151.58159 165.78637 156.05457 -0.00000 -0.00000 -0.04960 Kinetic 10154.92767 10356.86110 10209.12188 0.00000 -0.00000 -9.71544 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.44915 -10.26839 -8.32527 0.00000 -0.00000 0.08882 ------------------------------------------------------------------------------------- Total 11.18655 11.35938 5.40747 0.00000 0.00000 0.79477 in kB 5.05473 5.13283 2.44341 0.00000 0.00000 0.35912 external pressure = 4.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now 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0.061332 0.112114 -0.110416 0.68593 14.08445 1.05763 0.061332 -0.112114 -0.110416 2.19917 1.58555 0.93043 -0.127090 0.240844 -0.244175 2.19917 14.47005 0.93043 -0.127090 -0.240844 -0.244175 7.49469 2.07019 4.00525 -0.044944 0.016631 -0.039812 7.49469 13.98541 4.00525 -0.044944 -0.016631 -0.039812 7.31453 3.24931 3.00178 -0.054335 -0.040315 -0.089354 7.31453 12.80629 3.00178 -0.054335 0.040315 -0.089354 5.81983 0.00000 5.78352 0.041038 0.000000 -0.217528 4.54727 0.00000 6.71869 -0.258745 0.000000 0.024504 ----------------------------------------------------------------------------------- total drift: 0.040093 0.000000 0.346440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.7336875113 eV energy without entropy= -668.7336875113 energy(sigma->0) = -668.73368751 d Force = 0.7037409E-01[ 0.508E-02, 0.136E+00] d Energy = 0.6989299E-01 0.481E-03 d Force = 0.7575374E+02[ 0.760E+02, 0.755E+02] d Ewald = 0.7575357E+02 0.168E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1023754E+00 (-0.3639865E+01) number of electron 559.9999907 magnetization augmentation part 34.7139318 magnetization free energy = -0.659251021062E+03 energy without entropy= -0.659251021062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7255506E-01 (-0.8768842E-01) number of electron 559.9999907 magnetization augmentation part 34.7263008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.659323576123E+03 energy without entropy= -0.659323576123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5267918E-02 (-0.2632770E-02) number of electron 559.9999907 magnetization augmentation part 34.7178471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.0463 1.5128 free energy = -0.659318308205E+03 energy without entropy= -0.659318308205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1601503E-02 (-0.1737621E-02) number of electron 559.9999907 magnetization augmentation part 34.7124482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.0075 0.9398 0.9398 free energy = -0.659316706702E+03 energy without entropy= -0.659316706702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8152092E-05 (-0.3015748E-03) number of electron 559.9999907 magnetization augmentation part 34.7131097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.3453 1.0014 1.0014 0.8675 free energy = -0.659316698550E+03 energy without entropy= -0.659316698550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1489548E-03 (-0.5682575E-04) number of electron 559.9999907 magnetization augmentation part 34.7138082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.5308 0.9781 0.9781 1.1176 1.1176 free energy = -0.659316847505E+03 energy without entropy= -0.659316847505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1354774E-03 (-0.5626791E-05) number of electron 559.9999907 magnetization augmentation part 34.7140571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.6212 1.9899 1.0752 0.8859 0.9906 0.9906 free energy = -0.659316982982E+03 energy without entropy= -0.659316982982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1512468E-03 (-0.6251741E-05) number of electron 559.9999907 magnetization augmentation part 34.7141984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 2.7066 2.0345 1.0331 1.0331 1.0373 1.0373 0.9054 free energy = -0.659317134229E+03 energy without entropy= -0.659317134229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9336508E-04 (-0.2456392E-05) number of electron 559.9999907 magnetization augmentation part 34.7141984 magnetization free energy = -0.659317227594E+03 energy without entropy= -0.659317227594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1809 2 -38.0440 3 -38.2049 4 -38.2049 5 -37.9279 6 -39.2240 7 -38.7050 8 -38.7050 9 -42.3555 10 -42.3555 11 -45.2415 12 -45.2415 13 -45.2298 14 -45.3141 15 -43.3432 16 -43.3432 17 -97.1012 18 -97.1012 19 -97.1433 20 -97.1433 21 -99.5947 22 -99.5947 23 -99.3420 24 -99.3420 25 -97.2053 26 -96.4808 27 -96.2532 28 -96.2532 29 -97.9590 30 -97.6536 31 -96.5523 32 -96.5523 33 -77.2178 34 -77.2178 35 -76.4638 36 -76.4638 37 -77.1633 38 -77.1633 39 -76.4771 40 -76.4771 41 -76.7511 42 -76.7511 43 -76.4714 44 -76.4714 45 -77.0007 46 -77.0007 47 -76.7073 48 -76.7073 49 -76.0219 50 -79.4986 51 -78.3444 52 -78.3444 53 -75.2284 54 -75.2284 55 -78.6114 56 -78.6114 57 -77.9487 58 -77.9487 59 -79.4685 60 -79.3359 61 -79.3359 62 -78.8933 63 -78.8933 64 -79.5362 65 -79.5362 66 -79.4934 67 -79.4934 68 -79.5347 69 -79.5347 70 -78.6402 71 -78.6402 72 -79.0763 73 -79.0763 74 -78.7069 75 -78.7069 76 -80.2946 77 -76.0572 78 -78.6715 79 -78.6715 80 -77.0349 81 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251105 Edisp (eV): -9.58806 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 105435.76888104205.59662************ 0.00000 0.00000 479.05819 Hartree114497.82235113876.25365************ -0.00000 -0.00000 365.55521 E(xc) -2506.10453 -2510.03144 -2504.69399 0.00000 -0.00000 1.49381 Local ************************214473.77706 -0.00000 0.00000 -832.22395 n-local -664.53415 -667.53270 -687.09900 -0.00000 0.00000 -4.97255 augment 151.43416 165.58997 156.23159 -0.00000 -0.00000 0.00610 Kinetic 10151.56752 10354.36817 10210.49943 0.00000 -0.00000 -8.59303 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.39901 -10.25630 -8.33375 0.00000 -0.00000 0.07722 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5.60641 13.05839 6.08212 0.040683 0.043332 -0.066474 5.60641 2.99721 6.08212 0.040683 -0.043332 -0.066474 0.16910 0.00000 6.54384 0.161637 0.000000 0.154520 3.57101 0.00000 3.93955 -0.147691 0.000000 0.054813 2.86020 4.93100 4.27410 -0.009947 -0.006512 -0.021334 2.86020 11.12460 4.27410 -0.009947 0.006512 -0.021334 8.99277 12.06345 5.09894 0.042106 0.030972 0.343726 8.99277 3.99215 5.09894 0.042106 -0.030972 0.343726 2.27477 3.97569 0.79493 -0.029050 0.087397 0.069945 2.27477 12.07991 0.79493 -0.029050 -0.087397 0.069945 0.29254 8.02780 0.84985 -0.374454 0.000000 -0.056871 5.10239 0.00000 0.91904 0.402120 0.000000 -0.026936 6.07516 12.08318 9.28186 0.026545 -0.141092 -0.011618 6.07516 3.97242 9.28186 0.026545 0.141092 -0.011618 8.49098 13.32791 8.00164 -0.021933 0.036118 -0.354515 8.49098 2.72769 8.00164 -0.021933 -0.036118 -0.354515 3.74262 10.79853 7.94715 -0.893384 -0.059981 -0.280231 3.74262 5.25707 7.94715 -0.893384 0.059981 -0.280231 9.49686 5.25402 1.93164 -0.142946 0.171686 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0.005906 -0.053649 -0.036995 5.77057 5.87625 1.40112 0.025823 0.080392 -0.166943 5.77057 10.17935 1.40112 0.025823 -0.080392 -0.166943 7.07592 6.16516 0.67891 -0.211857 0.007070 -0.098596 7.07592 9.89044 0.67891 -0.211857 -0.007070 -0.098596 0.67986 1.95973 1.05079 0.043716 0.111182 -0.062858 0.67986 14.09587 1.05079 0.043716 -0.111182 -0.062858 2.19465 1.58092 0.91869 -0.088430 0.205173 -0.198830 2.19465 14.47468 0.91869 -0.088430 -0.205173 -0.198830 7.49421 2.07150 4.00357 -0.048301 0.023732 -0.042824 7.49421 13.98410 4.00357 -0.048301 -0.023732 -0.042824 7.31904 3.25121 2.99971 -0.063735 -0.038647 -0.110518 7.31904 12.80439 2.99971 -0.063735 0.038647 -0.110518 5.81696 0.00000 5.77659 0.004378 0.000000 -0.076700 4.54968 0.00000 6.72099 -0.198149 0.000000 0.034325 ----------------------------------------------------------------------------------- total drift: -0.056923 0.000000 0.287655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.9052923518 eV energy without entropy= -668.9052923518 energy(sigma->0) = -668.90529235 d Force = 0.1719629E+00[ 0.139E+00, 0.205E+00] d Energy = 0.1716048E+00 0.358E-03 d Force = 0.7224529E+02[ 0.725E+02, 0.720E+02] d Ewald = 0.7224617E+02-0.884E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.171605 1 .order -0.171963 -0.204896 -0.139029 (g-gl).g = 0.101E+01 g.g = 0.105E+01 gl.gl = 0.821E+00 g(Force) = 0.105E+01 g(Stress)= 0.000E+00 ortho = 0.165E-01 gamma = 1.23550 trial = 0.19117 opt step = 0.59470 (harmonic = 0.59470) maximal distance =0.07457254 next E = -669.052380 (d E = -0.31869) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1722441E+00 (-0.1620817E+02) number of electron 559.9999981 magnetization augmentation part 34.6965174 magnetization free energy = -0.659144890170E+03 energy without entropy= -0.659144890170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3367930E+00 (-0.4041322E+00) number of electron 559.9999981 magnetization augmentation part 34.7357707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9138 0.9138 free energy = -0.659481683124E+03 energy without entropy= -0.659481683124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2467294E-01 (-0.1243732E-01) number of electron 559.9999981 magnetization augmentation part 34.7053602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 1.0696 1.4585 free energy = -0.659457010182E+03 energy without entropy= -0.659457010182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6849401E-02 (-0.7755212E-02) number of electron 559.9999981 magnetization augmentation part 34.6886778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 1.9448 0.9661 0.9661 free energy = -0.659450160781E+03 energy without entropy= -0.659450160781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2309275E-03 (-0.1362352E-02) number of electron 559.9999981 magnetization augmentation part 34.6905840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 2.3241 1.0302 1.0302 0.8452 free energy = -0.659449929854E+03 energy without entropy= -0.659449929854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5578705E-03 (-0.2662336E-03) number of electron 559.9999981 magnetization augmentation part 34.6920909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 2.4776 1.1282 1.1282 0.9544 0.9544 free energy = -0.659450487724E+03 energy without entropy= -0.659450487724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3599391E-03 (-0.2906381E-04) number of electron 559.9999981 magnetization augmentation part 34.6929542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.5844 1.7731 0.9851 0.9851 1.1080 0.8272 free energy = -0.659450847663E+03 energy without entropy= -0.659450847663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4042024E-03 (-0.2040996E-04) number of electron 559.9999981 magnetization augmentation part 34.6929509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.5740 1.8798 1.0387 1.0387 1.1363 0.9584 0.9584 free energy = -0.659451251866E+03 energy without entropy= -0.659451251866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2704015E-03 (-0.6374335E-05) number of electron 559.9999981 magnetization augmentation part 34.6927518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 2.4509 2.4509 1.2800 1.2800 0.8977 0.8977 0.9976 0.9976 free energy = -0.659451522267E+03 energy without entropy= -0.659451522267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2703597E-03 (-0.3911630E-05) number of electron 559.9999981 magnetization augmentation part 34.6927555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 2.7404 2.7404 1.4393 1.4393 1.0137 1.0137 0.9267 0.9267 0.8797 free energy = -0.659451792627E+03 energy without entropy= -0.659451792627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2287743E-03 (-0.4369388E-05) number of electron 559.9999981 magnetization augmentation part 34.6927202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 3.7673 2.5982 1.8181 1.0106 1.0106 1.1336 1.1336 1.1467 0.8874 0.8874 free energy = -0.659452021401E+03 energy without entropy= -0.659452021401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1378586E-03 (-0.2952299E-05) number of electron 559.9999981 magnetization augmentation part 34.6926205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 4.4087 2.5557 1.7882 1.3884 1.0012 1.0012 1.1404 1.1404 0.8958 0.8958 0.7828 free energy = -0.659452159260E+03 energy without entropy= -0.659452159260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4647963E-04 (-0.8600001E-06) number of electron 559.9999981 magnetization augmentation part 34.6926205 magnetization free energy = -0.659452205739E+03 energy without entropy= -0.659452205739E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2553 2 -38.0365 3 -38.2504 4 -38.2504 5 -37.9845 6 -39.2848 7 -38.7663 8 -38.7663 9 -42.4244 10 -42.4244 11 -45.2900 12 -45.2900 13 -45.3525 14 -45.2799 15 -43.2719 16 -43.2719 17 -97.1332 18 -97.1332 19 -97.1647 20 -97.1647 21 -99.6864 22 -99.6864 23 -99.3872 24 -99.3872 25 -97.2210 26 -96.4395 27 -96.3108 28 -96.3108 29 -98.0428 30 -97.7093 31 -96.6271 32 -96.6271 33 -77.1892 34 -77.1892 35 -76.4701 36 -76.4701 37 -77.2395 38 -77.2395 39 -76.4365 40 -76.4365 41 -76.6322 42 -76.6322 43 -76.6093 44 -76.6093 45 -77.1000 46 -77.1000 47 -76.7629 48 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129 -41.9170 130 -41.6606 E-fermi : -1.6061 XC(G=0): -4.1628 alpha+bet : -3.3226 Fermi energy: -1.6061254619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0252 2.00000 2 -31.9773 2.00000 3 -31.5091 2.00000 4 -31.5090 2.00000 5 -30.9893 2.00000 6 -30.9892 2.00000 7 -30.7710 2.00000 8 -30.7137 2.00000 9 -28.0442 2.00000 10 -28.0372 2.00000 11 -27.8117 2.00000 12 -27.8059 2.00000 13 -25.6233 2.00000 14 -25.6230 2.00000 15 -25.5145 2.00000 16 -25.5134 2.00000 17 -25.3841 2.00000 18 -25.3761 2.00000 19 -24.8834 2.00000 20 -24.4498 2.00000 21 -24.0392 2.00000 22 -24.0277 2.00000 23 -23.9841 2.00000 24 -23.9494 2.00000 25 -23.9317 2.00000 26 -23.9295 2.00000 27 -23.7618 2.00000 28 -23.7525 2.00000 29 -23.6931 2.00000 30 -23.6898 2.00000 31 -23.5872 2.00000 32 -23.5860 2.00000 33 -23.5629 2.00000 34 -23.4586 2.00000 35 -23.4101 2.00000 36 -23.2499 2.00000 37 -23.2476 2.00000 38 -22.9822 2.00000 39 -22.9780 2.00000 40 -22.9649 2.00000 41 -22.9615 2.00000 42 -22.6321 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291 1.7405 0.00000 292 1.8647 0.00000 293 1.9684 0.00000 294 2.1052 0.00000 295 2.1893 0.00000 296 2.3012 0.00000 297 2.3301 0.00000 298 2.4381 0.00000 299 2.5195 0.00000 300 2.5846 0.00000 301 2.6059 0.00000 302 2.6315 0.00000 303 2.7826 0.00000 304 2.8749 0.00000 305 3.0306 0.00000 306 3.0459 0.00000 307 3.0520 0.00000 308 3.0902 0.00000 309 3.1473 0.00000 310 3.1772 0.00000 311 3.3242 0.00000 312 3.3455 0.00000 313 3.3699 0.00000 314 3.3746 0.00000 315 3.4268 0.00000 316 3.4461 0.00000 317 3.5287 0.00000 318 3.5309 0.00000 319 3.5588 0.00000 320 3.5987 0.00000 321 3.6116 0.00000 322 3.6341 0.00000 323 3.7003 0.00000 324 3.7808 0.00000 325 3.8228 0.00000 326 3.8660 0.00000 327 3.8705 0.00000 328 3.8987 0.00000 329 3.9150 0.00000 330 3.9744 0.00000 331 4.0324 0.00000 332 4.0455 0.00000 333 4.0636 0.00000 334 4.0954 0.00000 335 4.1245 0.00000 336 4.1594 0.00000 337 4.1609 0.00000 338 4.1958 0.00000 339 4.2568 0.00000 340 4.2852 0.00000 341 4.3039 0.00000 342 4.3435 0.00000 343 4.3507 0.00000 344 4.4004 0.00000 345 4.4096 0.00000 346 4.4284 0.00000 347 4.4367 0.00000 348 4.4707 0.00000 349 4.4989 0.00000 350 4.5460 0.00000 351 4.5860 0.00000 352 4.5989 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0252 2.00000 2 -31.9773 2.00000 3 -31.5091 2.00000 4 -31.5090 2.00000 5 -30.9893 2.00000 6 -30.9892 2.00000 7 -30.7710 2.00000 8 -30.7137 2.00000 9 -28.0441 2.00000 10 -28.0371 2.00000 11 -27.8118 2.00000 12 -27.8060 2.00000 13 -25.6230 2.00000 14 -25.6227 2.00000 15 -25.5149 2.00000 16 -25.5138 2.00000 17 -25.3842 2.00000 18 -25.3762 2.00000 19 -24.8834 2.00000 20 -24.4498 2.00000 21 -24.0359 2.00000 22 -24.0216 2.00000 23 -23.9878 2.00000 24 -23.9647 2.00000 25 -23.9297 2.00000 26 -23.9183 2.00000 27 -23.7665 2.00000 28 -23.7590 2.00000 29 -23.6902 2.00000 30 -23.6854 2.00000 31 -23.5863 2.00000 32 -23.5851 2.00000 33 -23.5629 2.00000 34 -23.4592 2.00000 35 -23.4108 2.00000 36 -23.2498 2.00000 37 -23.2475 2.00000 38 -22.9875 2.00000 39 -22.9830 2.00000 40 -22.9597 2.00000 41 -22.9567 2.00000 42 -22.6313 2.00000 43 -22.6282 2.00000 44 -22.5865 2.00000 45 -21.8734 2.00000 46 -21.8668 2.00000 47 -21.5626 2.00000 48 -21.5615 2.00000 49 -21.4510 2.00000 50 -21.4489 2.00000 51 -21.4092 2.00000 52 -21.4011 2.00000 53 -21.3695 2.00000 54 -21.3645 2.00000 55 -21.3468 2.00000 56 -21.3466 2.00000 57 -21.1957 2.00000 58 -21.1776 2.00000 59 -20.9014 2.00000 60 -20.7823 2.00000 61 -19.9364 2.00000 62 -19.9272 2.00000 63 -17.6963 2.00000 64 -17.2204 2.00000 65 -16.8897 2.00000 66 -16.3944 2.00000 67 -16.2588 2.00000 68 -16.1932 2.00000 69 -16.0820 2.00000 70 -16.0718 2.00000 71 -15.5585 2.00000 72 -15.4860 2.00000 73 -15.4607 2.00000 74 -15.4569 2.00000 75 -15.3967 2.00000 76 -15.3580 2.00000 77 -15.0822 2.00000 78 -15.0710 2.00000 79 -15.0633 2.00000 80 -15.0628 2.00000 81 -14.9624 2.00000 82 -14.9602 2.00000 83 -14.5797 2.00000 84 -14.5776 2.00000 85 -14.5003 2.00000 86 -14.4873 2.00000 87 -14.4704 2.00000 88 -14.4679 2.00000 89 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-0.050007 7.32856 3.25520 2.99535 -0.084051 -0.036422 -0.149593 7.32856 12.80040 2.99535 -0.084051 0.036422 -0.149593 5.81092 0.00000 5.76195 -0.071517 0.000000 0.221582 4.55477 0.00000 6.72583 -0.074016 0.000000 0.053801 ----------------------------------------------------------------------------------- total drift: 0.161047 0.000000 0.239085 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.0449933429 eV energy without entropy= -669.0449933429 energy(sigma->0) = -669.04499334 d Force = 0.1385993E+00[-0.163E-01, 0.293E+00] d Energy = 0.1397010E+00-0.110E-02 d Force = 0.1541007E+03[ 0.155E+03, 0.153E+03] d Ewald = 0.1541102E+03-0.947E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3077962E-01 (-0.6575067E+01) number of electron 559.9999947 magnetization augmentation part 34.6899132 magnetization free energy = -0.659482938881E+03 energy without entropy= -0.659482938881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1369360E+00 (-0.1555936E+00) number of electron 559.9999947 magnetization augmentation part 34.7083340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9863 0.9863 free energy = -0.659619874915E+03 energy without entropy= -0.659619874915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1026398E-01 (-0.4371376E-02) number of electron 559.9999947 magnetization augmentation part 34.6962613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 1.0109 1.7873 free energy = -0.659609610936E+03 energy without entropy= -0.659609610936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2985361E-02 (-0.2815764E-02) number of electron 559.9999947 magnetization augmentation part 34.6893398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.1071 0.9373 0.9373 free energy = -0.659606625574E+03 energy without entropy= -0.659606625574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4858093E-04 (-0.5083631E-03) number of electron 559.9999947 magnetization augmentation part 34.6904940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 2.2726 0.8760 1.0233 1.0233 free energy = -0.659606576993E+03 energy without entropy= -0.659606576993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.8452561E-04 (-0.1169219E-03) number of electron 559.9999947 magnetization augmentation part 34.6913995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 2.4185 1.1007 1.1007 0.9629 0.9629 free energy = -0.659606661519E+03 energy without entropy= -0.659606661519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1210915E-03 (-0.8703480E-05) number of electron 559.9999947 magnetization augmentation part 34.6917851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 2.6234 1.5616 1.2860 0.8990 0.9746 0.9746 free energy = -0.659606782610E+03 energy without entropy= -0.659606782610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1833275E-03 (-0.1352672E-04) number of electron 559.9999947 magnetization augmentation part 34.6919485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 2.7106 1.6672 1.3880 1.0121 1.0121 0.9165 0.9165 free energy = -0.659606965938E+03 energy without entropy= -0.659606965938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1235369E-03 (-0.4134248E-05) number of electron 559.9999947 magnetization augmentation part 34.6918305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 2.6418 2.0685 1.2231 1.2231 1.0174 1.0174 0.9029 0.9029 free energy = -0.659607089475E+03 energy without entropy= -0.659607089475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.9563952E-04 (-0.1669138E-05) number of electron 559.9999947 magnetization augmentation part 34.6918305 magnetization free energy = -0.659607185114E+03 energy without entropy= -0.659607185114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2394 2 -38.0308 3 -38.2522 4 -38.2522 5 -38.0267 6 -39.3097 7 -38.7631 8 -38.7631 9 -42.4443 10 -42.4443 11 -45.2723 12 -45.2723 13 -45.3310 14 -45.2736 15 -43.2280 16 -43.2280 17 -97.1677 18 -97.1677 19 -97.1660 20 -97.1660 21 -99.6921 22 -99.6921 23 -99.4089 24 -99.4089 25 -97.1969 26 -96.4124 27 -96.3197 28 -96.3197 29 -98.0655 30 -97.7431 31 -96.6196 32 -96.6196 33 -77.1304 34 -77.1304 35 -76.4668 36 -76.4668 37 -77.2433 38 -77.2433 39 -76.5090 40 -76.5090 41 -76.6234 42 -76.6234 43 -76.6863 44 -76.6863 45 -77.1510 46 -77.1510 47 -76.7532 48 -76.7532 49 -76.0634 50 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-.122E-11 -.404E-12 -.540E-11 -.311E+02 0.000E+00 -.166E+03 -.405E-02 0.597E-12 0.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.06236 8.02780 4.03506 0.030865 0.000000 0.039536 4.65892 8.02780 6.37925 0.039881 0.000000 0.005327 5.61747 13.09334 6.04090 -0.031660 -0.024986 0.023292 5.61747 2.96226 6.04090 -0.031660 0.024986 0.023292 0.23463 0.00000 6.58262 0.098754 0.000000 0.247747 3.54072 0.00000 3.91533 -0.171762 0.000000 0.111190 2.86449 4.91911 4.28171 -0.009342 0.019663 0.033060 2.86449 11.13649 4.28171 -0.009342 -0.019663 0.033060 8.98309 12.06385 5.11149 0.098378 -0.018421 0.253069 8.98309 3.99175 5.11149 0.098378 0.018421 0.253069 2.25513 3.98326 0.84979 -0.079524 -0.153642 0.008969 2.25513 12.07234 0.84979 -0.079524 0.153642 0.008969 0.32071 8.02780 0.90231 -0.100111 0.000000 -0.199000 5.17331 0.00000 0.98406 0.191778 0.000000 -0.048561 6.08718 12.11154 9.26622 -0.042707 -0.586168 0.220442 6.08718 3.94406 9.26622 -0.042707 0.586168 0.220442 8.46688 13.32138 7.99342 0.291073 -0.087917 0.133662 8.46688 2.73422 7.99342 0.291073 0.087917 0.133662 3.74335 10.80548 7.94084 0.676078 -0.185821 0.166021 3.74335 5.25012 7.94084 0.676078 0.185821 0.166021 9.48967 5.27375 1.94068 0.139967 -0.024291 0.068509 9.48967 10.78185 1.94068 0.139967 0.024291 0.068509 4.74706 2.76145 1.87506 -0.309373 -0.208422 0.067203 4.74706 13.29415 1.87506 -0.309373 0.208422 0.067203 1.45012 8.02780 5.38262 -0.050509 0.000000 -0.148492 7.75603 8.02780 7.18447 0.019423 0.000000 -0.071620 2.76044 14.15900 6.12316 -0.120075 -0.022776 -0.182282 2.76044 1.89660 6.12316 -0.120075 0.022776 -0.182282 6.74370 0.00000 3.90872 -0.004226 0.000000 -0.438686 0.66117 0.00000 2.50207 -0.233851 0.000000 -0.022670 5.54976 6.22910 3.65621 -0.013305 -0.011253 -0.158608 5.54976 9.82650 3.65621 -0.013305 0.011253 -0.158608 4.33917 12.11059 8.51001 -0.085618 -0.354206 -0.055265 4.33917 3.94501 8.51001 -0.085618 0.354206 -0.055265 8.94613 11.99494 8.36653 -0.216039 -0.115774 0.245167 8.94613 4.06066 8.36653 -0.216039 0.115774 0.245167 6.98364 13.44986 8.35931 0.245065 0.233452 -0.305471 6.98364 2.60574 8.35931 0.245065 -0.233452 -0.305471 9.17189 14.44304 8.59090 0.059249 0.094853 -0.028801 9.17189 1.61256 8.59090 0.059249 -0.094853 -0.028801 4.43756 9.65513 8.59672 -0.142710 0.205783 0.033766 4.43756 6.40047 8.59672 -0.142710 -0.205783 0.033766 2.30585 10.77869 8.17368 -0.088459 0.236571 -0.102648 2.30585 5.27691 8.17368 -0.088459 -0.236571 -0.102648 8.49935 13.46028 6.47653 -0.045965 0.240210 -0.411012 8.49935 2.59532 6.47653 -0.045965 -0.240210 -0.411012 4.10562 10.78189 6.48549 -0.199838 0.114404 0.002696 4.10562 5.27371 6.48549 -0.199838 -0.114404 0.002696 1.54053 8.02780 9.21045 0.359805 0.000000 0.611050 2.18980 8.02780 0.63714 0.035622 0.000000 -0.171635 7.53317 10.73257 5.66692 -0.026841 0.035893 -0.093575 7.53317 5.32303 5.66692 -0.026841 -0.035893 -0.093575 2.27379 14.15344 9.43630 0.045423 -0.007789 -0.061170 2.27379 1.90216 9.43630 0.045423 0.007789 -0.061170 6.81096 10.25953 9.42606 0.018760 0.089108 0.044956 6.81096 5.79607 9.42606 0.018760 -0.089108 0.044956 0.81428 11.02796 6.10002 0.115738 -0.106359 -0.068716 0.81428 5.02764 6.10002 0.115738 0.106359 -0.068716 2.94894 8.02780 2.91714 0.027374 0.000000 -0.089220 4.09900 3.98083 1.26569 -0.111881 -0.158798 -0.097336 4.09900 12.07477 1.26569 -0.111881 0.158798 -0.097336 9.03614 4.01417 1.37099 -0.172551 0.281994 0.019474 9.03614 12.04143 1.37099 -0.172551 -0.281994 0.019474 1.36150 5.48322 1.53310 -0.151724 0.160037 0.335645 1.36150 10.57238 1.53310 -0.151724 -0.160037 0.335645 8.81154 6.49846 1.31951 0.105949 -0.133287 0.150838 8.81154 9.55714 1.31951 0.105949 0.133287 0.150838 4.02804 1.54020 1.16880 0.101266 -0.082335 0.111938 4.02804 14.51540 1.16880 0.101266 0.082335 0.111938 6.15100 2.65454 1.52721 0.042842 0.177949 0.134433 6.15100 13.40106 1.52721 0.042842 -0.177949 0.134433 9.38939 5.38091 3.40168 -0.115048 0.171619 -0.213995 9.38939 10.67469 3.40168 -0.115048 -0.171619 -0.213995 4.40548 2.68838 3.29678 0.178862 0.000792 -0.179689 4.40548 13.36722 3.29678 0.178862 -0.000792 -0.179689 7.08719 0.00000 0.98963 0.260579 0.000000 0.272952 6.21484 0.00000 9.69370 -0.117929 0.000000 0.131886 0.86902 2.82171 4.13066 0.098299 -0.079418 0.128611 0.86902 13.23389 4.13066 0.098299 0.079418 0.128611 6.08660 6.00056 0.46483 -0.126955 0.010551 -0.211869 6.08660 10.05504 0.46483 -0.126955 -0.010551 -0.211869 1.48919 2.21420 0.58936 -0.010736 -0.058879 -0.190665 1.48919 13.84140 0.58936 -0.010736 0.058879 -0.190665 7.56689 3.05440 3.92193 0.110727 -0.002116 -0.081183 7.56689 13.00120 3.92193 0.110727 0.002116 -0.081183 5.53844 0.00000 6.70227 -0.119611 0.000000 -0.062433 1.68674 8.02780 8.26026 0.081772 0.000000 -0.460513 0.58529 8.02780 9.30455 -0.597249 0.000000 -0.018655 2.58016 8.02780 1.69645 0.307291 0.000000 -0.214773 2.93989 8.02780 0.02885 0.027977 0.000000 -0.087745 6.82807 10.46120 5.00721 -0.038174 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-0.036487 0.000000 0.126251 6.36869 0.00000 8.72728 -0.086344 0.000000 0.246163 5.24668 0.00000 9.79078 -0.100008 0.000000 -0.112424 1.54425 2.49339 4.84757 -0.138792 0.007136 -0.155395 1.54425 13.56221 4.84757 -0.138792 -0.007136 -0.155395 0.56509 1.99811 3.68777 0.049286 0.091431 -0.025594 0.56509 14.05749 3.68777 0.049286 -0.091431 -0.025594 5.72989 5.90093 1.37173 0.077546 0.049986 0.020985 5.72989 10.15467 1.37173 0.077546 -0.049986 0.020985 7.03500 6.16436 0.61678 -0.113119 0.016590 0.034406 7.03500 9.89124 0.61678 -0.113119 -0.016590 0.034406 0.65964 1.92253 1.02779 0.049289 0.088913 0.056490 0.65964 14.13307 1.02779 0.049289 -0.088913 0.056490 2.17905 1.56712 0.87729 0.155020 -0.049383 -0.002347 2.17905 14.48848 0.87729 0.155020 0.049383 -0.002347 7.49182 2.07648 3.99719 -0.063181 -0.030489 -0.038232 7.49182 13.97912 3.99719 -0.063181 0.030489 -0.038232 7.33324 3.25714 2.99073 -0.055830 -0.060136 0.002655 7.33324 12.79846 2.99073 -0.055830 0.060136 0.002655 5.80631 0.00000 5.75596 -0.063256 0.000000 0.222211 4.55689 0.00000 6.72948 0.089480 0.000000 0.058385 ----------------------------------------------------------------------------------- total drift: 0.054961 -0.000000 0.057114 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.2009592032 eV energy without entropy= -669.2009592032 energy(sigma->0) = -669.20095920 d Force = 0.1558896E+00[ 0.904E-01, 0.221E+00] d Energy = 0.1559659E+00-0.763E-04 d Force = 0.6369575E+02[ 0.641E+02, 0.633E+02] d Ewald = 0.6369634E+02-0.589E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.155966 1 .order -0.155890 -0.221380 -0.090399 (g-gl).g = 0.947E+00 g.g = 0.851E+00 gl.gl = 0.105E+01 g(Force) = 0.851E+00 g(Stress)= 0.000E+00 ortho =-0.403E-01 gamma = 0.90111 trial = 0.27188 opt step = 0.45952 (harmonic = 0.45952) maximal distance =0.05883064 next E = -669.232078 (d E = -0.18708) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2753106E-01 (-0.3133808E+01) number of electron 559.9999907 magnetization augmentation part 34.6882997 magnetization free energy = -0.659579558410E+03 energy without entropy= -0.659579558410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6457904E-01 (-0.7355211E-01) number of electron 559.9999907 magnetization augmentation part 34.6993257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 0.9915 free energy = -0.659644137447E+03 energy without entropy= -0.659644137447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4891123E-02 (-0.2030495E-02) number of electron 559.9999907 magnetization augmentation part 34.6927690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4100 1.0061 1.8140 free energy = -0.659639246325E+03 energy without entropy= -0.659639246325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1400895E-02 (-0.1360739E-02) number of electron 559.9999907 magnetization augmentation part 34.6886872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.1042 0.9332 0.9332 free energy = -0.659637845430E+03 energy without entropy= -0.659637845430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1043671E-04 (-0.2452086E-03) number of electron 559.9999907 magnetization augmentation part 34.6893939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 2.2696 0.8809 1.0183 1.0183 free energy = -0.659637834993E+03 energy without entropy= -0.659637834993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6710250E-04 (-0.6464361E-04) number of electron 559.9999907 magnetization augmentation part 34.6893939 magnetization free energy = -0.659637902095E+03 energy without entropy= -0.659637902095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2294 2 -38.0276 3 -38.2539 4 -38.2539 5 -38.0498 6 -39.3252 7 -38.7611 8 -38.7611 9 -42.4560 10 -42.4560 11 -45.2608 12 -45.2608 13 -45.3185 14 -45.2708 15 -43.1990 16 -43.1990 17 -97.1890 18 -97.1890 19 -97.1672 20 -97.1672 21 -99.6951 22 -99.6951 23 -99.4237 24 -99.4237 25 -97.1812 26 -96.3941 27 -96.3239 28 -96.3239 29 -98.0797 30 -97.7633 31 -96.6145 32 -96.6145 33 -77.0907 34 -77.0907 35 -76.4618 36 -76.4618 37 -77.2450 38 -77.2450 39 -76.5541 40 -76.5541 41 -76.6176 42 -76.6176 43 -76.7382 44 -76.7382 45 -77.1839 46 -77.1839 47 -76.7468 48 -76.7468 49 -76.0767 50 -79.5229 51 -78.4053 52 -78.4053 53 -75.3553 54 -75.3553 55 -78.4366 56 -78.4366 57 -78.0289 58 -78.0289 59 -79.4121 60 -79.3624 61 -79.3624 62 -79.0730 63 -79.0730 64 -79.5628 65 -79.5628 66 -79.6218 67 -79.6218 68 -79.4315 69 -79.4315 70 -78.8692 71 -78.8692 72 -79.1237 73 -79.1237 74 -78.7593 75 -78.7593 76 -80.5359 77 -76.1173 78 -78.7816 79 -78.7816 80 -77.1768 81 -77.1768 82 -80.8201 83 -80.8201 84 -79.1210 85 -79.1210 86 -77.8400 87 -40.5569 88 -40.3576 89 -41.6067 90 -43.8180 91 -41.6552 92 -41.6552 93 -41.7922 94 -41.7922 95 -39.5142 96 -39.5142 97 -39.1754 98 -39.1754 99 -41.9919 100 -41.9919 101 -41.2053 102 -41.2053 103 -41.7895 104 -41.7895 105 -40.6379 106 -40.6379 107 -42.1768 108 -42.6962 109 -43.2980 110 -44.5137 111 -40.0428 112 -40.2012 113 -41.3587 114 -41.3587 115 -42.6143 116 -42.6143 117 -41.0669 118 -41.0669 119 -41.3586 120 -41.3586 121 -44.1319 122 -44.1319 123 -44.0538 124 -44.0538 125 -42.7504 126 -42.7504 127 -42.6101 128 -42.6101 129 -41.8931 130 -41.5756 E-fermi : -1.7451 XC(G=0): -4.1718 alpha+bet : -3.3226 Fermi energy: -1.7451447497 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0641 2.00000 2 -31.9519 2.00000 3 -31.5041 2.00000 4 -31.5040 2.00000 5 -30.9932 2.00000 6 -30.9930 2.00000 7 -30.7776 2.00000 8 -30.7617 2.00000 9 -28.0624 2.00000 10 -28.0558 2.00000 11 -27.7566 2.00000 12 -27.7505 2.00000 13 -25.6477 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5.62034 13.10248 6.03006 -0.051016 -0.041831 0.051547 5.62034 2.95312 6.03006 -0.051016 0.041831 0.051547 0.25233 0.00000 6.59405 0.078359 0.000000 0.260030 3.53186 0.00000 3.90957 -0.180768 0.000000 0.127605 2.86553 4.91603 4.28381 -0.009964 0.031926 0.038426 2.86553 11.13957 4.28381 -0.009964 -0.031926 0.038426 8.98102 12.06408 5.11659 0.104765 -0.046281 0.205269 8.98102 3.99152 5.11659 0.104765 0.046281 0.205269 2.24961 3.98467 0.86420 -0.082914 -0.190773 -0.003406 2.24961 12.07093 0.86420 -0.082914 0.190773 -0.003406 0.32695 8.02780 0.91503 -0.042846 0.000000 -0.213260 5.19359 0.00000 1.00074 0.097071 0.000000 -0.050735 6.08997 12.11606 9.26320 -0.024470 -0.624753 0.244467 6.08997 3.93954 9.26320 -0.024470 0.624753 0.244467 8.46289 13.32139 7.99162 0.219175 -0.350938 0.182520 8.46289 2.73421 7.99162 0.219175 0.350938 0.182520 3.74394 10.80505 7.94020 1.090379 -0.050809 0.153786 3.74394 5.25055 7.94020 1.090379 0.050809 0.153786 9.48702 5.27481 1.94132 0.332012 0.478336 0.338720 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14.05425 3.68302 0.063097 -0.101305 -0.015680 5.71969 5.90771 1.36378 0.081075 0.042550 0.069789 5.71969 10.14789 1.36378 0.081075 -0.042550 0.069789 7.02321 6.16413 0.60050 -0.058731 0.030205 0.066518 7.02321 9.89147 0.60050 -0.058731 -0.030205 0.066518 0.65450 1.91349 1.02189 0.068194 0.071692 0.080476 0.65450 14.14211 1.02189 0.068194 -0.071692 0.080476 2.17487 1.56434 0.86582 0.277996 -0.185031 0.072920 2.17487 14.49126 0.86582 0.277996 0.185031 0.072920 7.49088 2.07802 3.99524 -0.067570 -0.080603 -0.030306 7.49088 13.97758 3.99524 -0.067570 0.080603 -0.030306 7.33646 3.25849 2.98755 -0.038700 -0.077110 0.108062 7.33646 12.79711 2.98755 -0.038700 0.077110 0.108062 5.80313 0.00000 5.75183 -0.059338 0.000000 0.225606 4.55835 0.00000 6.73199 0.200563 0.000000 0.060956 ----------------------------------------------------------------------------------- total drift: 0.130722 -0.000000 -0.078889 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.2319902076 eV energy without entropy= -669.2319902076 energy(sigma->0) = -669.23199021 d Force = 0.3052928E-01[-0.133E-02, 0.624E-01] d Energy = 0.3103100E-01-0.502E-03 d Force = 0.4441569E+02[ 0.446E+02, 0.442E+02] d Ewald = 0.4441593E+02-0.237E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4721743E-01 (-0.8323836E+01) number of electron 559.9999871 magnetization augmentation part 34.6878508 magnetization free energy = -0.659685052424E+03 energy without entropy= -0.659685052424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1688875E+00 (-0.1967414E+00) number of electron 559.9999871 magnetization augmentation part 34.7081254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9486 0.9486 free energy = -0.659853939954E+03 energy without entropy= -0.659853939954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1141978E-01 (-0.5385448E-02) number of electron 559.9999871 magnetization augmentation part 34.6967627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 1.0789 1.6381 free energy = -0.659842520172E+03 energy without entropy= -0.659842520172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3049333E-02 (-0.2903998E-02) number of electron 559.9999871 magnetization augmentation part 34.6908582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.0241 0.9995 0.9995 free energy = -0.659839470839E+03 energy without entropy= -0.659839470839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1195664E-03 (-0.5484039E-03) number of electron 559.9999871 magnetization augmentation part 34.6909217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.4044 1.0473 1.0473 0.8471 free energy = -0.659839590405E+03 energy without entropy= -0.659839590405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2547422E-03 (-0.9153605E-04) number of electron 559.9999871 magnetization augmentation part 34.6915568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.4739 1.0384 1.0384 1.1092 1.1092 free energy = -0.659839845147E+03 energy without entropy= -0.659839845147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1697835E-03 (-0.1233510E-04) number of electron 559.9999871 magnetization augmentation part 34.6918695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 2.6290 1.8919 1.0083 1.0083 1.0879 0.8411 free energy = -0.659840014931E+03 energy without entropy= -0.659840014931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1975773E-03 (-0.9379497E-05) number of electron 559.9999871 magnetization augmentation part 34.6919456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.6487 1.5691 1.5691 1.0326 1.0326 0.9116 0.9579 free energy = -0.659840212508E+03 energy without entropy= -0.659840212508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1038653E-03 (-0.3765983E-05) number of electron 559.9999871 magnetization augmentation part 34.6918869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 2.5882 1.6585 1.5243 1.0582 1.0582 1.0546 0.8977 0.7924 free energy = -0.659840316374E+03 energy without entropy= -0.659840316374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8175476E-04 (-0.1278682E-05) number of electron 559.9999871 magnetization augmentation part 34.6918869 magnetization free energy = -0.659840398128E+03 energy without entropy= -0.659840398128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251099 Edisp (eV): -9.58767 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 105179.44759103873.11901************ -0.00000 0.00000 447.83292 Hartree114181.47471113509.62611************ -0.00000 -0.00000 341.45046 E(xc) -2505.30490 -2509.20391 -2504.27210 -0.00000 -0.00000 1.47806 Local ************************213923.25544 0.00000 -0.00000 -776.72192 n-local -665.08317 -668.93762 -687.66277 -0.00000 -0.00000 -4.73934 augment 150.81319 164.72525 157.02593 0.00000 0.00000 -0.13350 Kinetic 10139.94456 10343.21547 10222.06399 0.00000 -0.00000 -10.71637 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.13701 -10.13510 -8.35796 0.00000 -0.00000 0.05611 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0.056734 -0.070936 -0.027142 5.70564 5.91851 1.35291 0.116785 0.038386 -0.020776 5.70564 10.13709 1.35291 0.116785 -0.038386 -0.020776 7.00469 6.16424 0.57712 -0.067342 0.024145 0.062364 7.00469 9.89136 0.57712 -0.067342 -0.024145 0.062364 0.64784 1.90102 1.01425 0.087096 0.062567 0.104488 0.64784 14.15458 1.01425 0.087096 -0.062567 0.104488 2.17275 1.55742 0.84974 0.208062 -0.138136 0.064563 2.17275 14.49818 0.84974 0.208062 0.138136 0.064563 7.48845 2.07910 3.99188 -0.061550 -0.041305 -0.030926 7.48845 13.97650 3.99188 -0.061550 0.041305 -0.030926 7.34072 3.25935 2.98439 -0.062737 -0.063066 0.064332 7.34072 12.79625 2.98439 -0.062737 0.063066 0.064332 5.79749 0.00000 5.74902 -0.025752 0.000000 0.103224 4.56353 0.00000 6.73667 0.075393 0.000000 0.058569 ----------------------------------------------------------------------------------- total drift: 0.000639 0.000000 -0.035794 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.4280666414 eV energy without entropy= -669.4280666414 energy(sigma->0) = -669.42806664 d Force = 0.1953747E+00[ 0.131E+00, 0.260E+00] d Energy = 0.1960764E+00-0.702E-03 d Force = 0.8685713E+02[ 0.875E+02, 0.862E+02] d Ewald = 0.8685828E+02-0.116E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.196076 1 .order -0.195375 -0.259716 -0.131034 (g-gl).g = 0.772E+00 g.g = 0.846E+00 gl.gl = 0.851E+00 g(Force) = 0.846E+00 g(Stress)= 0.000E+00 ortho =-0.710E-02 gamma = 0.90784 trial = 0.30941 opt step = 0.60551 (harmonic = 0.62447) maximal distance =0.08272009 next E = -669.491381 (d E = -0.25939) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6985542E-01 (-0.7627714E+01) number of electron 559.9999886 magnetization augmentation part 34.6864058 magnetization free energy = -0.659770460957E+03 energy without entropy= -0.659770460957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1541517E+00 (-0.1802867E+00) number of electron 559.9999886 magnetization augmentation part 34.7064194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.659924612662E+03 energy without entropy= -0.659924612662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1056576E-01 (-0.4971113E-02) number of electron 559.9999886 magnetization augmentation part 34.6956230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 1.0845 1.6273 free energy = -0.659914046899E+03 energy without entropy= -0.659914046899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3067506E-02 (-0.2607253E-02) number of electron 559.9999886 magnetization augmentation part 34.6900963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.0379 1.0019 1.0019 free energy = -0.659910979393E+03 energy without entropy= -0.659910979393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4080457E-04 (-0.4992180E-03) number of electron 559.9999886 magnetization augmentation part 34.6899776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.4059 1.0511 1.0511 0.8406 free energy = -0.659911020198E+03 energy without entropy= -0.659911020198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1702565E-03 (-0.7526007E-04) number of electron 559.9999886 magnetization augmentation part 34.6906464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3584 2.4785 1.0028 1.0028 1.1540 1.1540 free energy = -0.659911190454E+03 energy without entropy= -0.659911190454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1114730E-03 (-0.1044619E-04) number of electron 559.9999886 magnetization augmentation part 34.6909065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.6410 1.8828 0.9954 0.9954 1.1182 0.8630 free energy = -0.659911301927E+03 energy without entropy= -0.659911301927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1396312E-03 (-0.7653366E-05) number of electron 559.9999886 magnetization augmentation part 34.6909580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.6667 1.6890 1.3917 1.0179 1.0179 0.9321 0.9321 free energy = -0.659911441559E+03 energy without entropy= -0.659911441559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.7404206E-04 (-0.3198496E-05) number of electron 559.9999886 magnetization augmentation part 34.6909580 magnetization free energy = -0.659911515601E+03 energy without entropy= -0.659911515601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2225 2 -38.1286 3 -38.2593 4 -38.2593 5 -38.0467 6 -39.3485 7 -38.7707 8 -38.7707 9 -42.4445 10 -42.4445 11 -45.2743 12 -45.2743 13 -45.3221 14 -45.2620 15 -43.3122 16 -43.3122 17 -97.2598 18 -97.2598 19 -97.2076 20 -97.2076 21 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0.056215 0.123506 0.64146 14.16651 1.00694 0.108867 -0.056215 0.123506 2.17072 1.55080 0.83434 0.131828 -0.083067 0.055134 2.17072 14.50480 0.83434 0.131828 0.083067 0.055134 7.48613 2.08015 3.98866 -0.055465 -0.004221 -0.031872 7.48613 13.97545 3.98866 -0.055465 0.004221 -0.031872 7.34479 3.26017 2.98137 -0.085746 -0.050135 0.022728 7.34479 12.79543 2.98137 -0.085746 0.050135 0.022728 5.79209 0.00000 5.74633 0.004083 0.000000 -0.015486 4.56849 0.00000 6.74115 -0.045198 0.000000 0.058684 ----------------------------------------------------------------------------------- total drift: -0.038069 0.000000 0.007044 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.4921825788 eV energy without entropy= -669.4921825788 energy(sigma->0) = -669.49218258 d Force = 0.6477307E-01[ 0.415E-02, 0.125E+00] d Energy = 0.6411594E-01 0.657E-03 d Force = 0.8436246E+02[ 0.850E+02, 0.838E+02] d Ewald = 0.8436375E+02-0.129E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3390034E-01 (-0.8656852E+01) number of electron 559.9999910 magnetization augmentation part 34.6854673 magnetization free energy = -0.659945341901E+03 energy without entropy= -0.659945341901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1780362E+00 (-0.2046651E+00) number of electron 559.9999910 magnetization augmentation part 34.7019239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 0.9755 free energy = -0.660123378120E+03 energy without entropy= -0.660123378120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1256103E-01 (-0.5302733E-02) number of electron 559.9999910 magnetization augmentation part 34.6904168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 1.0362 1.6506 free energy = -0.660110817094E+03 energy without entropy= -0.660110817094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3324400E-02 (-0.3116213E-02) number of electron 559.9999910 magnetization augmentation part 34.6849179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 2.0176 0.9755 0.9755 free energy = -0.660107492694E+03 energy without entropy= -0.660107492694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9810854E-04 (-0.5183938E-03) number of electron 559.9999910 magnetization augmentation part 34.6853940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3099 2.3064 1.0463 1.0463 0.8404 free energy = -0.660107590802E+03 energy without entropy= -0.660107590802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1778832E-03 (-0.9740093E-04) number of electron 559.9999910 magnetization augmentation part 34.6860057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.4317 0.9644 0.9644 1.1116 1.1116 free energy = -0.660107768685E+03 energy without entropy= -0.660107768685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1037907E-03 (-0.8590860E-05) number of electron 559.9999910 magnetization augmentation part 34.6862759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 2.6221 1.8086 1.1285 0.8690 1.0037 1.0037 free energy = -0.660107872476E+03 energy without entropy= -0.660107872476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1561400E-03 (-0.1190653E-04) number of electron 559.9999910 magnetization augmentation part 34.6864507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.6829 1.5098 1.5098 1.0263 1.0263 0.9255 0.9255 free energy = -0.660108028616E+03 energy without entropy= -0.660108028616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6861916E-04 (-0.3885250E-05) number of electron 559.9999910 magnetization augmentation part 34.6864507 magnetization free energy = -0.660108097235E+03 energy without entropy= -0.660108097235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2216 2 -38.1327 3 -38.2673 4 -38.2673 5 -38.0466 6 -39.3489 7 -38.7736 8 -38.7736 9 -42.4496 10 -42.4496 11 -45.3107 12 -45.3107 13 -45.3790 14 -45.2549 15 -43.3410 16 -43.3410 17 -97.2861 18 -97.2861 19 -97.2123 20 -97.2123 21 -99.6293 22 -99.6293 23 -99.3736 24 -99.3736 25 -97.1507 26 -96.4426 27 -96.3308 28 -96.3308 29 -98.0465 30 -97.8157 31 -96.6316 32 -96.6316 33 -77.2491 34 -77.2491 35 -76.6875 36 -76.6875 37 -77.2634 38 -77.2634 39 -76.6564 40 -76.6564 41 -76.7862 42 -76.7862 43 -76.5854 44 -76.5854 45 -77.1920 46 -77.1920 47 -76.7956 48 -76.7956 49 -76.1137 50 -79.5103 51 -78.4543 52 -78.4543 53 -75.5467 54 -75.5467 55 -78.6109 56 -78.6109 57 -78.0837 58 -78.0837 59 -79.2858 60 -79.3604 61 -79.3604 62 -78.9478 63 -78.9478 64 -79.5978 65 -79.5978 66 -79.5969 67 -79.5969 68 -79.4259 69 -79.4259 70 -78.7222 71 -78.7222 72 -79.0633 73 -79.0633 74 -78.7040 75 -78.7040 76 -80.6661 77 -76.1877 78 -78.8398 79 -78.8398 80 -77.2113 81 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312 3.3981 0.00000 313 3.4210 0.00000 314 3.4443 0.00000 315 3.4563 0.00000 316 3.5157 0.00000 317 3.5423 0.00000 318 3.5712 0.00000 319 3.5728 0.00000 320 3.6387 0.00000 321 3.6430 0.00000 322 3.6699 0.00000 323 3.7424 0.00000 324 3.7876 0.00000 325 3.8401 0.00000 326 3.8531 0.00000 327 3.8785 0.00000 328 3.9028 0.00000 329 3.9070 0.00000 330 3.9793 0.00000 331 4.0270 0.00000 332 4.0400 0.00000 333 4.0570 0.00000 334 4.1149 0.00000 335 4.1377 0.00000 336 4.1477 0.00000 337 4.1759 0.00000 338 4.2012 0.00000 339 4.2529 0.00000 340 4.2959 0.00000 341 4.3031 0.00000 342 4.3422 0.00000 343 4.3511 0.00000 344 4.3712 0.00000 345 4.3994 0.00000 346 4.4227 0.00000 347 4.4313 0.00000 348 4.4409 0.00000 349 4.4884 0.00000 350 4.5174 0.00000 351 4.5197 0.00000 352 4.6006 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0857 2.00000 2 -31.9455 2.00000 3 -31.5168 2.00000 4 -31.5168 2.00000 5 -31.0069 2.00000 6 -31.0066 2.00000 7 -30.8647 2.00000 8 -30.7750 2.00000 9 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9.39566 -0.180632 -0.023203 -0.047037 1.37805 1.73970 9.39566 -0.180632 0.023203 -0.047037 7.63706 9.95133 9.04141 -0.082352 0.127962 -0.065749 7.63706 6.10427 9.04141 -0.082352 -0.127962 -0.065749 6.01822 9.74440 9.11212 -0.071938 -0.155203 -0.079504 6.01822 6.31120 9.11212 -0.071938 0.155203 -0.079504 0.82584 10.03977 5.98333 -0.045892 -0.134012 -0.070154 0.82584 6.01583 5.98333 -0.045892 0.134012 -0.070154 1.28011 11.13631 6.98675 0.049817 0.031547 0.003907 1.28011 4.91929 6.98675 0.049817 -0.031547 0.003907 2.39364 8.02780 3.70407 0.128212 0.000000 0.107619 3.94740 8.02780 3.15761 0.028025 0.000000 -0.054201 7.40507 0.00000 1.96541 0.569352 0.000000 0.375689 8.00784 0.00000 0.47443 0.333057 0.000000 -0.079854 6.38369 0.00000 8.84353 -0.123903 0.000000 0.221554 5.15401 0.00000 9.78867 -0.041173 0.000000 -0.116179 1.52639 2.49418 4.80700 0.138945 -0.110413 0.114993 1.52639 13.56142 4.80700 0.138945 0.110413 0.114993 0.53616 2.02035 3.66128 0.017202 0.000630 -0.069955 0.53616 14.03525 3.66128 0.017202 -0.000630 -0.069955 5.68080 5.93938 1.33088 0.133175 0.016197 -0.130558 5.68080 10.11622 1.33088 0.133175 -0.016197 -0.130558 6.96857 6.16466 0.53344 -0.148124 -0.002501 0.022083 6.96857 9.89094 0.53344 -0.148124 0.002501 0.022083 0.63651 1.87804 1.00125 0.206594 0.091335 0.090964 0.63651 14.17756 1.00125 0.206594 -0.091335 0.090964 2.17032 1.54328 0.81987 -0.008811 0.062271 0.011367 2.17032 14.51232 0.81987 -0.008811 -0.062271 0.011367 7.48317 2.08112 3.98511 -0.046363 0.040536 -0.032360 7.48317 13.97448 3.98511 -0.046363 -0.040536 -0.032360 7.34776 3.26037 2.97868 -0.099363 -0.022000 -0.027625 7.34776 12.79523 2.97868 -0.099363 0.022000 -0.027625 5.78682 0.00000 5.74349 -0.005111 0.000000 0.013408 4.57282 0.00000 6.74626 -0.214405 0.000000 0.064158 ----------------------------------------------------------------------------------- total drift: -0.105256 0.000000 0.129487 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.6780275263 eV energy without entropy= -669.6780275263 energy(sigma->0) = -669.67802753 d Force = 0.1863437E+00[ 0.132E+00, 0.241E+00] d Energy = 0.1858449E+00 0.499E-03 d Force = 0.1131309E+03[ 0.114E+03, 0.113E+03] d Ewald = 0.1131335E+03-0.265E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.185845 1 .order -0.186344 -0.240718 -0.131970 (g-gl).g = 0.981E+00 g.g = 0.942E+00 gl.gl = 0.846E+00 g(Force) = 0.942E+00 g(Stress)= 0.000E+00 ortho = 0.140E-01 gamma = 1.15922 trial = 0.25122 opt step = 0.57665 (harmonic = 0.55609) maximal distance =0.10894160 next E = -669.762418 (d E = -0.27024) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1824637E+00 (-0.1451776E+02) number of electron 560.0000007 magnetization augmentation part 34.6765177 magnetization free energy = -0.659925564904E+03 energy without entropy= -0.659925564904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3046674E+00 (-0.3503998E+00) number of electron 560.0000006 magnetization augmentation part 34.7049265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9617 0.9617 free energy = -0.660230232281E+03 energy without entropy= -0.660230232281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2174258E-01 (-0.9202011E-02) number of electron 560.0000006 magnetization augmentation part 34.6844699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 1.0311 1.6605 free energy = -0.660208489701E+03 energy without entropy= -0.660208489701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5858580E-02 (-0.5291834E-02) number of electron 560.0000006 magnetization augmentation part 34.6747444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 2.0090 0.9772 0.9772 free energy = -0.660202631121E+03 energy without entropy= -0.660202631121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1076588E-03 (-0.8753013E-03) number of electron 560.0000006 magnetization augmentation part 34.6759728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 2.3100 1.0405 1.0405 0.8436 free energy = -0.660202738780E+03 energy without entropy= -0.660202738780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2641312E-03 (-0.1597365E-03) number of electron 560.0000006 magnetization augmentation part 34.6765664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 2.4386 0.9625 0.9625 1.0984 1.0984 free energy = -0.660203002911E+03 energy without entropy= -0.660203002911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1438477E-03 (-0.1567038E-04) number of electron 560.0000006 magnetization augmentation part 34.6772505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.6397 1.7693 1.0093 1.0093 1.0970 0.8527 free energy = -0.660203146759E+03 energy without entropy= -0.660203146759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2164961E-03 (-0.1589341E-04) number of electron 560.0000006 magnetization augmentation part 34.6773699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 2.6653 1.5498 1.5498 1.0431 1.0431 0.9192 0.9192 free energy = -0.660203363255E+03 energy without entropy= -0.660203363255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1045404E-03 (-0.5126986E-05) number of electron 560.0000006 magnetization augmentation part 34.6773093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 2.6058 2.0288 1.1885 1.1885 1.0512 1.0512 0.8521 0.8521 free energy = -0.660203467795E+03 energy without entropy= -0.660203467795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8570380E-04 (-0.1855567E-05) number of electron 560.0000006 magnetization augmentation part 34.6773093 magnetization free energy = -0.660203553499E+03 energy without entropy= -0.660203553499E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2214 2 -38.1359 3 -38.2776 4 -38.2776 5 -38.0499 6 -39.3508 7 -38.7783 8 -38.7783 9 -42.4587 10 -42.4587 11 -45.3615 12 -45.3615 13 -45.4581 14 -45.2445 15 -43.3732 16 -43.3732 17 -97.3212 18 -97.3212 19 -97.2164 20 -97.2164 21 -99.6270 22 -99.6270 23 -99.3434 24 -99.3434 25 -97.1476 26 -96.4405 27 -96.3574 28 -96.3574 29 -98.0605 30 -97.8546 31 -96.6526 32 -96.6526 33 -77.2993 34 -77.2993 35 -76.7358 36 -76.7358 37 -77.2704 38 -77.2704 39 -76.6790 40 -76.6790 41 -76.6657 42 -76.6657 43 -76.6707 44 -76.6707 45 -77.2389 46 -77.2389 47 -76.8140 48 -76.8140 49 -76.1372 50 -79.5520 51 -78.4620 52 -78.4620 53 -75.6232 54 -75.6232 55 -78.6194 56 -78.6194 57 -78.1341 58 -78.1341 59 -79.2444 60 -79.3924 61 -79.3924 62 -78.8908 63 -78.8908 64 -79.6499 65 -79.6499 66 -79.6422 67 -79.6422 68 -79.4192 69 -79.4192 70 -78.7147 71 -78.7147 72 -79.0346 73 -79.0346 74 -78.5758 75 -78.5758 76 -80.6934 77 -76.2123 78 -78.8611 79 -78.8611 80 -77.2578 81 -77.2578 82 -80.8041 83 -80.8041 84 -79.0361 85 -79.0361 86 -77.8153 87 -40.0112 88 -40.3652 89 -41.5867 90 -43.8522 91 -41.6611 92 -41.6611 93 -41.8534 94 -41.8534 95 -39.5437 96 -39.5437 97 -39.6802 98 -39.6802 99 -42.1369 100 -42.1369 101 -41.4237 102 -41.4237 103 -41.8874 104 -41.8874 105 -40.7252 106 -40.7252 107 -42.1617 108 -42.5213 109 -43.6949 110 -44.8310 111 -40.0500 112 -40.2702 113 -41.5741 114 -41.5741 115 -42.7463 116 -42.7463 117 -41.0644 118 -41.0644 119 -41.3705 120 -41.3705 121 -44.0484 122 -44.0484 123 -43.9398 124 -43.9398 125 -42.6650 126 -42.6650 127 -42.5507 128 -42.5507 129 -41.9175 130 -41.7586 E-fermi : -2.0151 XC(G=0): -4.1669 alpha+bet : -3.3226 Fermi energy: -2.0150973185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0867 2.00000 2 -31.9460 2.00000 3 -31.5220 2.00000 4 -31.5219 2.00000 5 -31.0172 2.00000 6 -31.0169 2.00000 7 -30.8671 2.00000 8 -30.7790 2.00000 9 -28.1291 2.00000 10 -28.1215 2.00000 11 -27.7170 2.00000 12 -27.7095 2.00000 13 -25.6852 2.00000 14 -25.6846 2.00000 15 -25.6699 2.00000 16 -25.6691 2.00000 17 -25.3626 2.00000 18 -25.3402 2.00000 19 -25.3317 2.00000 20 -24.2972 2.00000 21 -24.0570 2.00000 22 -24.0107 2.00000 23 -23.9767 2.00000 24 -23.9736 2.00000 25 -23.8763 2.00000 26 -23.8744 2.00000 27 -23.7773 2.00000 28 -23.7758 2.00000 29 -23.7305 2.00000 30 -23.7180 2.00000 31 -23.4984 2.00000 32 -23.4830 2.00000 33 -23.4711 2.00000 34 -23.4446 2.00000 35 -23.4359 2.00000 36 -23.3937 2.00000 37 -23.3591 2.00000 38 -23.1758 2.00000 39 -23.1712 2.00000 40 -23.0561 2.00000 41 -23.0544 2.00000 42 -22.7732 2.00000 43 -22.7706 2.00000 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0.271E-12 -.315E-11 -.157E+02 0.000E+00 -.166E+03 -.452E-02 0.333E-11 0.282E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98098 8.02780 4.01972 0.156349 0.000000 0.095603 4.67266 8.02780 6.36728 0.011623 0.000000 0.074424 5.63296 13.15458 5.96906 -0.102450 -0.097339 0.111320 5.63296 2.90102 5.96906 -0.102450 0.097339 0.111320 0.36675 0.00000 6.68839 -0.030099 0.000000 0.298144 3.46154 0.00000 3.88586 -0.132952 0.000000 0.119961 2.87122 4.90060 4.30101 0.017356 0.052065 0.075971 2.87122 11.15500 4.30101 0.017356 -0.052065 0.075971 8.97778 12.06099 5.16040 0.045853 -0.034891 -0.264804 8.97778 3.99461 5.16040 0.045853 0.034891 -0.264804 2.20489 3.97802 0.95329 -0.211968 -0.047587 0.083786 2.20489 12.07758 0.95329 -0.211968 0.047587 0.083786 0.36683 8.02780 0.97298 0.281996 0.000000 -0.280101 5.32592 0.00000 1.10110 -0.024456 0.000000 0.135786 6.11076 12.10063 9.26149 0.262236 0.334545 -0.182848 6.11076 3.95497 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-0.019577 0.000000 0.054897 4.57842 0.00000 6.75289 -0.440795 0.000000 0.077218 ----------------------------------------------------------------------------------- total drift: 0.141617 0.000000 -0.045674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.7577983464 eV energy without entropy= -669.7577983464 energy(sigma->0) = -669.75779835 d Force = 0.8110953E-01[-0.873E-02, 0.171E+00] d Energy = 0.7977082E-01 0.134E-02 d Force = 0.1483777E+03[ 0.149E+03, 0.147E+03] d Ewald = 0.1483842E+03-0.650E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2522994E-01 (-0.9061564E+01) number of electron 560.0000015 magnetization augmentation part 34.6724024 magnetization free energy = -0.660228697734E+03 energy without entropy= -0.660228697734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1836386E+00 (-0.2101348E+00) number of electron 560.0000015 magnetization augmentation part 34.6920219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8646 0.8646 free energy = -0.660412336327E+03 energy without entropy= -0.660412336327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1105263E-01 (-0.5246683E-02) number of electron 560.0000015 magnetization augmentation part 34.6788747 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 1.0090 1.7834 free energy = -0.660401283701E+03 energy without entropy= -0.660401283701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4382549E-02 (-0.3808687E-02) number of electron 560.0000015 magnetization augmentation part 34.6704960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 2.1177 0.9170 0.9170 free energy = -0.660396901152E+03 energy without entropy= -0.660396901152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2100197E-04 (-0.6893942E-03) number of electron 560.0000015 magnetization augmentation part 34.6713261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 2.3408 0.9925 0.9925 0.8416 free energy = -0.660396922153E+03 energy without entropy= -0.660396922153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1162023E-03 (-0.1903507E-03) number of electron 560.0000015 magnetization augmentation part 34.6721755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 2.3729 1.0001 1.0001 1.0026 1.0026 free energy = -0.660397038356E+03 energy without entropy= -0.660397038356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1109351E-03 (-0.1913863E-04) number of electron 560.0000015 magnetization augmentation part 34.6728027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.5208 1.4766 0.9730 0.9730 1.1837 0.7936 free energy = -0.660397149291E+03 energy without entropy= -0.660397149291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1817056E-03 (-0.9392789E-05) number of electron 560.0000015 magnetization augmentation part 34.6729420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 2.5297 1.7893 1.0022 1.0022 1.1388 1.0443 0.9411 free energy = -0.660397330997E+03 energy without entropy= -0.660397330997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1416848E-03 (-0.4253060E-05) number of electron 560.0000015 magnetization augmentation part 34.6729792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 2.4890 1.9812 1.0115 1.0115 1.1719 1.1719 0.8321 0.8321 free energy = -0.660397472681E+03 energy without entropy= -0.660397472681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9125464E-04 (-0.1620516E-05) number of electron 560.0000015 magnetization augmentation part 34.6729792 magnetization free energy = -0.660397563936E+03 energy without entropy= -0.660397563936E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.2003 2 -38.1707 3 -38.3070 4 -38.3070 5 -38.0771 6 -39.3794 7 -38.7808 8 -38.7808 9 -42.4850 10 -42.4850 11 -45.3566 12 -45.3566 13 -45.4442 14 -45.1813 15 -43.3645 16 -43.3645 17 -97.3582 18 -97.3582 19 -97.2424 20 -97.2424 21 -99.6303 22 -99.6303 23 -99.3101 24 -99.3101 25 -97.1409 26 -96.4461 27 -96.4076 28 -96.4076 29 -98.0919 30 -97.9061 31 -96.6566 32 -96.6566 33 -77.2843 34 -77.2843 35 -76.7439 36 -76.7439 37 -77.2773 38 -77.2773 39 -76.7311 40 -76.7311 41 -76.6948 42 -76.6948 43 -76.7316 44 -76.7316 45 -77.3154 46 -77.3154 47 -76.8403 48 -76.8403 49 -76.1732 50 -79.5700 51 -78.4750 52 -78.4750 53 -75.6895 54 -75.6895 55 -78.6244 56 -78.6244 57 -78.1682 58 -78.1682 59 -79.1705 60 -79.3459 61 -79.3459 62 -78.9816 63 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----------------------------------------------------------------------------------- 7.96709 8.02780 4.01816 0.179193 0.000000 0.098213 4.67579 8.02780 6.36557 0.007646 0.000000 0.073146 5.63440 13.16536 5.95655 -0.112625 -0.128914 0.141997 5.63440 2.89024 5.95655 -0.112625 0.128914 0.141997 0.39329 0.00000 6.71532 -0.051071 0.000000 0.301784 3.44269 0.00000 3.88245 -0.106072 0.000000 0.098090 2.87271 4.89787 4.30624 0.017573 0.068523 0.071605 2.87271 11.15773 4.30624 0.017573 -0.068523 0.071605 8.97816 12.05954 5.16776 0.022805 -0.037039 -0.338749 8.97816 3.99606 5.16776 0.022805 0.037039 -0.338749 2.19097 3.97519 0.97512 -0.147084 -0.032137 0.088693 2.19097 12.08041 0.97512 -0.147084 0.032137 0.088693 0.38004 8.02780 0.98197 0.294059 0.000000 -0.249330 5.35688 0.00000 1.12616 -0.110821 0.000000 0.161564 6.11950 12.09957 9.25953 0.282269 0.468307 -0.232983 6.11950 3.95603 9.25953 0.282269 -0.468307 -0.232983 8.44675 13.30774 7.97389 -0.035896 0.070691 0.018529 8.44675 2.74786 7.97389 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5.75752 9.45442 0.192212 0.307432 0.218196 0.80394 11.00594 6.08691 0.088860 -0.048870 0.033063 0.80394 5.04966 6.08691 0.088860 0.048870 0.033063 3.02926 8.02780 2.87057 0.167789 0.000000 0.048414 4.08988 3.92787 1.19862 -0.411324 -0.172786 -0.115528 4.08988 12.12773 1.19862 -0.411324 0.172786 -0.115528 9.07260 4.05926 1.37207 0.232703 0.145250 -0.131360 9.07260 11.99634 1.37207 0.232703 -0.145250 -0.131360 1.38033 5.56352 1.67684 0.151218 -0.180610 -0.172405 1.38033 10.49208 1.67684 0.151218 0.180610 -0.172405 8.80351 6.51096 1.32438 0.171237 0.327132 -0.078368 8.80351 9.54464 1.32438 0.171237 -0.327132 -0.078368 4.07818 1.47653 1.18848 0.127929 -0.120371 -0.116019 4.07818 14.57907 1.18848 0.127929 0.120371 -0.116019 6.16380 2.66947 1.56899 0.144467 -0.035257 -0.328243 6.16380 13.38613 1.56899 0.144467 0.035257 -0.328243 9.31849 5.40533 3.41870 -0.257128 0.125556 0.255310 9.31849 10.65027 3.41870 -0.257128 -0.125556 0.255310 4.40003 2.68190 3.27248 -0.163203 0.154709 -0.087848 4.40003 13.37370 3.27248 -0.163203 -0.154709 -0.087848 7.26592 0.00000 0.98695 0.029786 0.000000 0.164941 6.07009 0.00000 9.85036 -0.048521 0.000000 -0.083024 0.86980 2.84218 4.07236 -0.119202 0.141513 -0.000420 0.86980 13.21342 4.07236 -0.119202 -0.141513 -0.000420 5.96951 5.99078 0.37164 0.037047 0.126528 0.058401 5.96951 10.06482 0.37164 0.037047 -0.126528 0.058401 1.46258 2.20021 0.58198 0.179226 -0.252080 -0.097021 1.46258 13.85539 0.58198 0.179226 0.252080 -0.097021 7.57006 3.06188 3.90702 0.214504 -0.099766 0.009836 7.57006 12.99372 3.90702 0.214504 0.099766 0.009836 5.54959 0.00000 6.69198 0.088205 0.000000 0.093764 1.70460 8.02780 8.34697 -0.064548 0.000000 0.423832 0.49463 8.02780 9.28533 -0.299413 0.000000 -0.103072 2.72199 8.02780 1.57636 -0.041219 0.000000 -0.235868 2.98636 8.02780 -0.09054 -0.049295 0.000000 -0.091121 6.81402 10.46635 5.01246 0.074858 0.027038 0.191770 6.81402 5.58925 5.01246 0.074858 -0.027038 0.191770 7.67733 9.96810 6.28036 -0.078642 -0.016334 0.115529 7.67733 6.08750 6.28036 -0.078642 0.016334 0.115529 2.58091 13.57961 8.77389 -0.001532 0.261177 0.484380 2.58091 2.47599 8.77389 -0.001532 -0.261177 0.484380 1.41925 14.32484 9.43560 -0.141496 0.008541 0.020713 1.41925 1.73076 9.43560 -0.141496 -0.008541 0.020713 7.62645 9.94306 9.06587 -0.286055 0.267742 0.061028 7.62645 6.11254 9.06587 -0.286055 -0.267742 0.061028 6.00990 9.75807 9.12925 -0.192731 -0.164031 -0.056985 6.00990 6.29753 9.12925 -0.192731 0.164031 -0.056985 0.80266 10.02861 5.97500 -0.011924 -0.064273 -0.043210 0.80266 6.02699 5.97500 -0.011924 0.064273 -0.043210 1.28124 11.13035 6.97885 0.007804 -0.029624 -0.119131 1.28124 4.92525 6.97885 0.007804 0.029624 -0.119131 2.42571 8.02780 3.68340 -0.004261 0.000000 0.053848 3.96940 8.02780 3.17247 0.050469 0.000000 -0.158942 7.52022 0.00000 1.95511 0.325011 0.000000 -0.097682 8.06405 0.00000 0.45151 0.262292 0.000000 -0.155393 6.38823 0.00000 8.92239 -0.165123 0.000000 0.326012 5.09748 0.00000 9.78275 -0.027494 0.000000 -0.073682 1.51905 2.49109 4.78502 0.087403 -0.027349 0.043698 1.51905 13.56451 4.78502 0.087403 0.027349 0.043698 0.51958 2.03493 3.64304 -0.035959 -0.019451 -0.100739 0.51958 14.02067 3.64304 -0.035959 0.019451 -0.100739 5.65559 5.96379 1.30222 0.051897 -0.024814 -0.083962 5.65559 10.09181 1.30222 0.051897 0.024814 -0.083962 6.92338 6.16509 0.48384 -0.145507 -0.009039 -0.037296 6.92338 9.89051 0.48384 -0.145507 0.009039 -0.037296 0.62859 1.85393 0.98860 0.397312 0.150249 0.024462 0.62859 14.20167 0.98860 0.397312 -0.150249 0.024462 2.16733 1.52857 0.78595 -0.118275 0.201987 -0.014536 2.16733 14.52703 0.78595 -0.118275 -0.201987 -0.014536 7.47592 2.08444 3.97653 -0.030264 0.035028 -0.023385 7.47592 13.97116 3.97653 -0.030264 -0.035028 -0.023385 7.35335 3.26098 2.97146 -0.114549 0.009412 -0.019282 7.35335 12.79462 2.97146 -0.114549 -0.009412 -0.019282 5.77441 0.00000 5.73751 -0.022887 0.000000 0.093240 4.57813 0.00000 6.75894 -0.253270 0.000000 0.069466 ----------------------------------------------------------------------------------- total drift: -0.003942 0.000000 0.100792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -669.9401608521 eV energy without entropy= -669.9401608521 energy(sigma->0) = -669.94016085 d Force = 0.1823952E+00[ 0.140E+00, 0.225E+00] d Energy = 0.1823625E+00 0.327E-04 d Force = 0.1113676E+03[ 0.112E+03, 0.111E+03] d Ewald = 0.1113692E+03-0.165E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.182363 1 .order -0.182395 -0.225055 -0.139735 (g-gl).g = 0.109E+01 g.g = 0.104E+01 gl.gl = 0.942E+00 g(Force) = 0.104E+01 g(Stress)= 0.000E+00 ortho =-0.268E-01 gamma = 1.15756 trial = 0.22199 opt step = 0.58557 (harmonic = 0.58557) maximal distance =0.14157298 next E = -670.054621 (d E = -0.29682) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3345236E+00 (-0.2425966E+02) number of electron 559.9999974 magnetization augmentation part 34.6628714 magnetization free energy = -0.660062949032E+03 energy without entropy= -0.660062949032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5137002E+00 (-0.5898615E+00) number of electron 559.9999974 magnetization augmentation part 34.7110062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8561 0.8561 free energy = -0.660576649269E+03 energy without entropy= -0.660576649269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3216112E-01 (-0.1550123E-01) number of electron 559.9999974 magnetization augmentation part 34.6757452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 1.0077 1.6816 free energy = -0.660544488149E+03 energy without entropy= -0.660544488149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1199565E-01 (-0.9975742E-02) number of electron 559.9999974 magnetization augmentation part 34.6540954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.0890 0.9306 0.9306 free energy = -0.660532492503E+03 energy without entropy= -0.660532492503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1601804E-04 (-0.1765862E-02) number of electron 559.9999974 magnetization augmentation part 34.6571860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2976 2.3408 1.0076 1.0076 0.8343 free energy = -0.660532508521E+03 energy without entropy= -0.660532508521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3108372E-03 (-0.4477254E-03) number of electron 559.9999974 magnetization augmentation part 34.6585524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.3699 1.0152 1.0152 1.0021 1.0021 free energy = -0.660532819358E+03 energy without entropy= -0.660532819358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2116552E-03 (-0.5256421E-04) number of electron 559.9999974 magnetization augmentation part 34.6602744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 2.4864 1.2856 1.2856 0.9832 0.9832 0.7531 free energy = -0.660533031013E+03 energy without entropy= -0.660533031013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3254619E-03 (-0.2121885E-04) number of electron 559.9999974 magnetization augmentation part 34.6602703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.5725 1.8527 1.0145 1.0145 0.9390 1.0304 1.0304 free energy = -0.660533356475E+03 energy without entropy= -0.660533356475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2976054E-03 (-0.9283531E-05) number of electron 559.9999974 magnetization augmentation part 34.6603661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 2.4776 2.1698 1.1887 1.1887 0.9772 0.9772 0.9049 0.8402 free energy = -0.660533654080E+03 energy without entropy= -0.660533654080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2168152E-03 (-0.5345621E-05) number of electron 559.9999974 magnetization augmentation part 34.6603313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 2.4092 2.4092 1.3246 1.3246 0.9301 0.9301 0.8433 0.9278 0.9278 free energy = -0.660533870895E+03 energy without entropy= -0.660533870895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1962754E-03 (-0.2727850E-05) number of electron 559.9999974 magnetization augmentation part 34.6603438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 3.2297 2.5996 1.8130 1.0010 1.0010 1.1443 1.1443 1.0473 0.8041 0.8041 free energy = -0.660534067171E+03 energy without entropy= -0.660534067171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1837237E-03 (-0.3915700E-05) number of electron 559.9999974 magnetization augmentation part 34.6602928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 3.9504 2.6105 1.5481 0.9827 0.9827 1.2467 1.1609 1.1609 0.9034 0.9034 0.6894 free energy = -0.660534250895E+03 energy without entropy= -0.660534250895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6383684E-04 (-0.1355817E-05) number of electron 559.9999974 magnetization augmentation part 34.6602928 magnetization free energy = -0.660534314731E+03 energy without entropy= -0.660534314731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1638 2 -38.2285 3 -38.3582 4 -38.3582 5 -38.1295 6 -39.4299 7 -38.7847 8 -38.7847 9 -42.5319 10 -42.5319 11 -45.3510 12 -45.3510 13 -45.4170 14 -45.0748 15 -43.3494 16 -43.3494 17 -97.4226 18 -97.4226 19 -97.2871 20 -97.2871 21 -99.6354 22 -99.6354 23 -99.2506 24 -99.2506 25 -97.1293 26 -96.4551 27 -96.4947 28 -96.4947 29 -98.1461 30 -98.0002 31 -96.6606 32 -96.6606 33 -77.2623 34 -77.2623 35 -76.7599 36 -76.7599 37 -77.2917 38 -77.2917 39 -76.8188 40 -76.8188 41 -76.7444 42 -76.7444 43 -76.8339 44 -76.8339 45 -77.4436 46 -77.4436 47 -76.8845 48 -76.8845 49 -76.2370 50 -79.5904 51 -78.4956 52 -78.4956 53 -75.8015 54 -75.8015 55 -78.6309 56 -78.6309 57 -78.2250 58 -78.2250 59 -79.0489 60 -79.2634 61 -79.2634 62 -79.1307 63 -79.1307 64 -79.5668 65 -79.5668 66 -79.5448 67 -79.5448 68 -79.2542 69 -79.2542 70 -78.6829 71 -78.6829 72 -78.9870 73 -78.9870 74 -78.5575 75 -78.5575 76 -80.6618 77 -76.2842 78 -78.9345 79 -78.9345 80 -77.3085 81 -77.3085 82 -80.8455 83 -80.8455 84 -79.0863 85 -79.0863 86 -77.8857 87 -40.6965 88 -40.6370 89 -41.6126 90 -43.7327 91 -41.6279 92 -41.6279 93 -41.9080 94 -41.9080 95 -39.7660 96 -39.7660 97 -39.6001 98 -39.6001 99 -42.1837 100 -42.1837 101 -41.3299 102 -41.3299 103 -41.9022 104 -41.9022 105 -40.8258 106 -40.8258 107 -42.0555 108 -42.4010 109 -43.5096 110 -44.5788 111 -40.1661 112 -40.2198 113 -41.5342 114 -41.5342 115 -42.8136 116 -42.8136 117 -41.1536 118 -41.1536 119 -41.4647 120 -41.4647 121 -44.0532 122 -44.0532 123 -44.0560 124 -44.0560 125 -42.7862 126 -42.7862 127 -42.5433 128 -42.5433 129 -41.9608 130 -41.7250 E-fermi : -2.1668 XC(G=0): -4.1840 alpha+bet : -3.3226 Fermi energy: -2.1668097511 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1639 2.00000 2 -31.8904 2.00000 3 -31.5299 2.00000 4 -31.5298 2.00000 5 -31.0977 2.00000 6 -31.0974 2.00000 7 -30.9580 2.00000 8 -30.8609 2.00000 9 -28.0799 2.00000 10 -28.0725 2.00000 11 -27.7395 2.00000 12 -27.7318 2.00000 13 -25.7993 2.00000 14 -25.7987 2.00000 15 -25.7585 2.00000 16 -25.7576 2.00000 17 -25.3876 2.00000 18 -25.3775 2.00000 19 -25.2002 2.00000 20 -24.2245 2.00000 21 -24.0940 2.00000 22 -24.0755 2.00000 23 -23.9107 2.00000 24 -23.9101 2.00000 25 -23.8488 2.00000 26 -23.8242 2.00000 27 -23.7619 2.00000 28 -23.7563 2.00000 29 -23.7108 2.00000 30 -23.7022 2.00000 31 -23.5056 2.00000 32 -23.5019 2.00000 33 -23.4664 2.00000 34 -23.4644 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-.896E+02 0.205E-14 0.827E+02 0.811E+01 0.000E+00 -.957E+00 -.893E-05 -.883E-14 0.138E-03 ----------------------------------------------------------------------------------------------- 0.552E+01 0.877E-10 0.155E+03 -.196E-11 -.186E-13 0.333E-11 -.545E+01 0.000E+00 -.155E+03 0.362E-02 0.971E-12 0.515E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94433 8.02780 4.01560 0.214578 0.000000 0.093576 4.68090 8.02780 6.36278 0.008006 0.000000 0.073069 5.63675 13.18302 5.93606 -0.128854 -0.149897 0.175862 5.63675 2.87258 5.93606 -0.128854 0.149897 0.175862 0.43676 0.00000 6.75943 -0.078878 0.000000 0.313266 3.41182 0.00000 3.87687 -0.074372 0.000000 0.044602 2.87515 4.89341 4.31481 0.025347 0.089850 0.066801 2.87515 11.16219 4.31481 0.025347 -0.089850 0.066801 8.97878 12.05717 5.17983 -0.022133 -0.044401 -0.459274 8.97878 3.99843 5.17983 -0.022133 0.044401 -0.459274 2.16817 3.97056 1.01087 -0.034694 -0.000054 0.096408 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2.08782 3.97003 -0.023199 -0.066563 -0.009079 7.47032 13.96778 3.97003 -0.023199 0.066563 -0.009079 7.35622 3.26156 2.96534 -0.109930 0.004331 0.096693 7.35622 12.79404 2.96534 -0.109930 -0.004331 0.096693 5.76525 0.00000 5.73372 -0.030649 0.000000 0.165981 4.57765 0.00000 6.76887 0.043906 0.000000 0.058041 ----------------------------------------------------------------------------------- total drift: 0.071963 0.000000 -0.090147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.0532821287 eV energy without entropy= -670.0532821287 energy(sigma->0) = -670.05328213 d Force = 0.1146168E+00[ 0.378E-03, 0.229E+00] d Energy = 0.1131213E+00 0.150E-02 d Force = 0.1859159E+03[ 0.188E+03, 0.184E+03] d Ewald = 0.1859258E+03-0.985E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1946134E-01 (-0.1455245E+02) number of electron 559.9999954 magnetization augmentation part 34.6575955 magnetization free energy = -0.660514789559E+03 energy without entropy= -0.660514789559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3099078E+00 (-0.3511848E+00) number of electron 559.9999954 magnetization augmentation part 34.6897320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.660824697384E+03 energy without entropy= -0.660824697384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2026907E-01 (-0.9211955E-02) number of electron 559.9999954 magnetization augmentation part 34.6616396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 1.1163 1.5162 free energy = -0.660804428316E+03 energy without entropy= -0.660804428316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6320630E-02 (-0.4456210E-02) number of electron 559.9999954 magnetization augmentation part 34.6516936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 2.0150 1.0417 1.0417 free energy = -0.660798107685E+03 energy without entropy= -0.660798107685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.8805560E-04 (-0.8372995E-03) number of electron 559.9999954 magnetization augmentation part 34.6531079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 2.4415 1.0696 1.0696 0.8320 free energy = -0.660798195741E+03 energy without entropy= -0.660798195741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2988432E-03 (-0.1331285E-03) number of electron 559.9999954 magnetization augmentation part 34.6528521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.5176 0.9601 0.9601 1.1948 1.1948 free energy = -0.660798494584E+03 energy without entropy= -0.660798494584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1862954E-03 (-0.2367938E-04) number of electron 559.9999954 magnetization augmentation part 34.6534609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.5892 1.6935 1.2602 0.9720 0.9720 0.8267 free energy = -0.660798680879E+03 energy without entropy= -0.660798680879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2238327E-03 (-0.1061241E-04) number of electron 559.9999954 magnetization augmentation part 34.6535878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.6640 1.6828 1.4391 0.9837 0.9837 0.9080 0.9080 free energy = -0.660798904712E+03 energy without entropy= -0.660798904712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1509340E-03 (-0.5161970E-05) number of electron 559.9999954 magnetization augmentation part 34.6535954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 2.5714 2.1390 1.2533 1.2533 0.9060 0.9060 0.9734 0.9734 free energy = -0.660799055646E+03 energy without entropy= -0.660799055646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1530666E-03 (-0.1925967E-05) number of electron 559.9999954 magnetization augmentation part 34.6536507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.7569 2.7569 1.5109 1.5109 0.9907 0.9907 0.9276 0.9276 0.8289 free energy = -0.660799208713E+03 energy without entropy= -0.660799208713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1434543E-03 (-0.2512505E-05) number of electron 559.9999954 magnetization augmentation part 34.6536799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4541 3.1588 2.6333 1.5693 1.5693 1.0041 1.0041 0.9904 0.9904 0.8109 0.8109 free energy = -0.660799352167E+03 energy without entropy= -0.660799352167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5916644E-04 (-0.1753303E-05) number of electron 559.9999954 magnetization augmentation part 34.6536799 magnetization free energy = -0.660799411333E+03 energy without entropy= -0.660799411333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1703 2 -38.3266 3 -38.4118 4 -38.4118 5 -38.1308 6 -39.4592 7 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-0.085160 5.99365 9.77073 9.14953 0.032650 0.008983 0.107172 5.99365 6.28487 9.14953 0.032650 -0.008983 0.107172 0.77297 10.01284 5.96323 0.052911 0.049255 0.016134 0.77297 6.04276 5.96323 0.052911 -0.049255 0.016134 1.28283 11.12176 6.96507 0.102152 -0.095733 -0.056786 1.28283 4.93384 6.96507 0.102152 0.095733 -0.056786 2.46612 8.02780 3.65860 -0.049262 0.000000 -0.100730 3.99893 8.02780 3.18633 0.214465 0.000000 -0.212107 7.67542 0.00000 1.93761 0.058475 0.000000 -0.555028 8.14229 0.00000 0.41828 -0.225876 0.000000 0.023089 6.38869 0.00000 9.03300 -0.112305 0.000000 0.114321 5.02638 0.00000 9.77334 0.139982 0.000000 0.002453 1.51216 2.48666 4.75823 -0.065799 0.146976 -0.125299 1.51216 13.56894 4.75823 -0.065799 -0.146976 -0.125299 0.49738 2.05306 3.61691 -0.041121 0.115901 -0.054475 0.49738 14.00254 3.61691 -0.041121 -0.115901 -0.054475 5.62498 5.99400 1.26345 -0.084134 -0.070075 0.069315 5.62498 10.06160 1.26345 -0.084134 0.070075 0.069315 6.86200 6.16543 0.41964 0.125048 0.035574 -0.087014 6.86200 9.89017 0.41964 0.125048 -0.035574 -0.087014 0.63089 1.82800 0.97319 0.309146 0.082363 0.062285 0.63089 14.22760 0.97319 0.309146 -0.082363 0.062285 2.16018 1.51592 0.74248 0.137034 -0.007118 0.043870 2.16018 14.53968 0.74248 0.137034 0.007118 0.043870 7.46577 2.08949 3.96499 -0.007635 -0.087221 -0.005358 7.46577 13.96611 3.96499 -0.007635 0.087221 -0.005358 7.35694 3.26206 2.96200 -0.121064 0.010840 0.083425 7.35694 12.79354 2.96200 -0.121064 -0.010840 0.083425 5.75791 0.00000 5.73306 -0.028913 0.000000 0.151620 4.57787 0.00000 6.77715 0.124601 0.000000 0.044846 ----------------------------------------------------------------------------------- total drift: 0.175202 0.000000 -0.197403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.2984515348 eV energy without entropy= -670.2984515348 energy(sigma->0) = -670.29845153 d Force = 0.2447931E+00[ 0.165E+00, 0.325E+00] d Energy = 0.2451694E+00-0.376E-03 d Force = 0.1680968E+03[ 0.169E+03, 0.167E+03] d Ewald = 0.1681009E+03-0.410E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.245169 1 .order -0.244793 -0.324580 -0.165006 (g-gl).g = 0.104E+01 g.g = 0.118E+01 gl.gl = 0.104E+01 g(Force) = 0.118E+01 g(Stress)= 0.000E+00 ortho = 0.104E-02 gamma = 0.99941 trial = 0.27533 opt step = 0.56003 (harmonic = 0.56003) maximal distance =0.13688832 next E = -670.383387 (d E = -0.33011) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1981762E+00 (-0.1557540E+02) number of electron 559.9999940 magnetization augmentation part 34.6451633 magnetization free energy = -0.660601175978E+03 energy without entropy= -0.660601175978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3341440E+00 (-0.3789702E+00) number of electron 559.9999941 magnetization augmentation part 34.6810515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9365 0.9365 free energy = -0.660935319985E+03 energy without entropy= -0.660935319985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2209220E-01 (-0.9876449E-02) number of electron 559.9999940 magnetization augmentation part 34.6504748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 1.0845 1.5624 free energy = -0.660913227786E+03 energy without entropy= -0.660913227786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6626026E-02 (-0.4693160E-02) number of electron 559.9999940 magnetization augmentation part 34.6393961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.0262 1.0265 1.0265 free energy = -0.660906601760E+03 energy without entropy= -0.660906601760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1074774E-03 (-0.8656739E-03) number of electron 559.9999940 magnetization augmentation part 34.6410427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 2.4142 1.0641 1.0641 0.8311 free energy = -0.660906709237E+03 energy without entropy= -0.660906709237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2926509E-03 (-0.1324962E-03) number of electron 559.9999940 magnetization augmentation part 34.6410399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.5182 0.9611 0.9611 1.1814 1.1814 free energy = -0.660907001888E+03 energy without entropy= -0.660907001888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1985776E-03 (-0.2286902E-04) number of electron 559.9999940 magnetization augmentation part 34.6416790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 2.6098 1.7523 1.2003 0.8499 0.9773 0.9773 free energy = -0.660907200466E+03 energy without entropy= -0.660907200466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.2398858E-03 (-0.1170895E-04) number of electron 559.9999940 magnetization augmentation part 34.6418129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.6741 1.7307 1.3611 0.9968 0.9968 0.9182 0.9182 free energy = -0.660907440352E+03 energy without entropy= -0.660907440352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1536958E-03 (-0.5566937E-05) number of electron 559.9999940 magnetization augmentation part 34.6418053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3440 2.6149 2.0146 1.1963 1.1963 0.8965 0.8965 0.9682 0.9682 free energy = -0.660907594047E+03 energy without entropy= -0.660907594047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1393112E-03 (-0.1782795E-05) number of electron 559.9999940 magnetization augmentation part 34.6418549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.7310 2.7310 1.4990 1.4990 0.9992 0.9992 0.9414 0.9414 0.8469 free energy = -0.660907733359E+03 energy without entropy= -0.660907733359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1727672E-03 (-0.2896437E-05) number of electron 559.9999940 magnetization augmentation part 34.6418800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 3.1651 2.6419 1.7407 1.3616 1.0039 1.0039 0.9882 0.9882 0.8328 0.8328 free energy = -0.660907906126E+03 energy without entropy= -0.660907906126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6020000E-04 (-0.2202710E-05) number of electron 559.9999940 magnetization augmentation part 34.6418800 magnetization free energy = -0.660907966326E+03 energy without entropy= -0.660907966326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1771 2 -38.4280 3 -38.4679 4 -38.4679 5 -38.1363 6 -39.4899 7 -38.8121 8 -38.8121 9 -42.6371 10 -42.6371 11 -45.2585 12 -45.2585 13 -45.3921 14 -44.8659 15 -43.4011 16 -43.4011 17 -97.5498 18 -97.5498 19 -97.4346 20 -97.4346 21 -99.6432 22 -99.6432 23 -99.1669 24 -99.1669 25 -97.1531 26 -96.5647 27 -96.5929 28 -96.5929 29 -98.1840 30 -98.0450 31 -96.6602 32 -96.6602 33 -77.3294 34 -77.3294 35 -76.9980 36 -76.9980 37 -77.4167 38 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120 -41.5183 121 -44.1282 122 -44.1282 123 -44.1485 124 -44.1485 125 -42.8380 126 -42.8380 127 -42.5097 128 -42.5097 129 -42.0502 130 -41.7861 E-fermi : -2.3230 XC(G=0): -4.1846 alpha+bet : -3.3226 Fermi energy: -2.3229946446 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2225 2.00000 2 -31.9058 2.00000 3 -31.5589 2.00000 4 -31.5589 2.00000 5 -31.2068 2.00000 6 -31.2065 2.00000 7 -31.1563 2.00000 8 -30.8700 2.00000 9 -27.9955 2.00000 10 -27.9876 2.00000 11 -27.6067 2.00000 12 -27.5981 2.00000 13 -25.9809 2.00000 14 -25.9801 2.00000 15 -25.8123 2.00000 16 -25.8116 2.00000 17 -25.4316 2.00000 18 -25.4209 2.00000 19 -25.0930 2.00000 20 -24.2587 2.00000 21 -24.0694 2.00000 22 -24.0685 2.00000 23 -23.9104 2.00000 24 -23.8893 2.00000 25 -23.8347 2.00000 26 -23.8048 2.00000 27 -23.6064 2.00000 28 -23.6041 2.00000 29 -23.5445 2.00000 30 -23.5409 2.00000 31 -23.5115 2.00000 32 -23.5090 2.00000 33 -23.4746 2.00000 34 -23.4569 2.00000 35 -23.3730 2.00000 36 -23.3689 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----------------------------------------------------------------------------------------------- 0.899E+01 0.532E-10 0.145E+03 -.412E-12 0.438E-12 -.153E-11 -.903E+01 0.000E+00 -.145E+03 -.327E-02 0.144E-11 0.157E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91509 8.02780 4.01419 0.227136 0.000000 0.067585 4.68899 8.02780 6.36044 0.014042 0.000000 -0.008158 5.63689 13.20616 5.90927 -0.127515 -0.177986 0.195525 5.63689 2.84944 5.90927 -0.127515 0.177986 0.195525 0.50155 0.00000 6.83579 -0.094643 0.000000 0.313710 3.36229 0.00000 3.86947 -0.042561 0.000000 -0.010502 2.87959 4.88896 4.32981 0.042482 0.119024 0.048791 2.87959 11.16664 4.32981 0.042482 -0.119024 0.048791 8.97914 12.05232 5.18598 -0.052869 0.040187 -0.460044 8.97914 4.00328 5.18598 -0.052869 -0.040187 -0.460044 2.13214 3.96342 1.06851 -0.093959 -0.090818 0.017573 2.13214 12.09218 1.06851 -0.093959 0.090818 0.017573 0.44307 8.02780 1.01408 0.310335 0.000000 -0.159527 5.47940 0.00000 1.23604 0.030015 0.000000 0.243360 6.16406 12.11374 9.24295 0.279614 0.551750 -0.192009 6.16406 3.94186 9.24295 0.279614 -0.551750 -0.192009 8.42987 13.30431 7.95539 -0.041611 0.535323 0.110799 8.42987 2.75129 7.95539 -0.041611 -0.535323 0.110799 3.82467 10.79845 7.93781 -1.501776 1.209569 -0.194477 3.82467 5.25715 7.93781 -1.501776 -1.209569 -0.194477 9.47871 5.35119 2.02198 0.198083 0.045206 -0.849365 9.47871 10.70441 2.02198 0.198083 -0.045206 -0.849365 4.73208 2.70743 1.84753 0.471655 0.033671 -0.851544 4.73208 13.34817 1.84753 0.471655 -0.033671 -0.851544 1.38865 8.02780 5.21069 -0.042725 0.000000 -0.018974 7.78667 8.02780 7.28647 -0.046125 0.000000 -0.154286 2.70114 14.05996 6.07343 0.003990 0.048463 -0.099322 2.70114 1.99564 6.07343 0.003990 -0.048463 -0.099322 6.60838 0.00000 3.82922 -0.220456 0.000000 -0.454269 0.47334 0.00000 2.42542 -0.033344 0.000000 0.134783 5.52187 6.22112 3.61824 0.105353 -0.130920 -0.074307 5.52187 9.83448 3.61824 0.105353 0.130920 -0.074307 4.40619 12.08674 8.52822 0.130741 -0.092086 -0.004680 4.40619 3.96886 8.52822 0.130741 0.092086 -0.004680 8.71163 11.91892 8.34233 0.161167 -0.039589 -0.202436 8.71163 4.13668 8.34233 0.161167 0.039589 -0.202436 6.94613 13.54478 8.22702 -0.154310 0.068749 0.339085 6.94613 2.51082 8.22702 -0.154310 -0.068749 0.339085 9.22450 14.31452 8.64233 0.028537 -0.077642 -0.079270 9.22450 1.74108 8.64233 0.028537 0.077642 -0.079270 4.42796 9.66210 8.65432 0.154548 -0.654658 0.060219 4.42796 6.39350 8.65432 0.154548 0.654658 0.060219 2.35102 10.87089 8.09809 0.862807 -0.218087 0.078315 2.35102 5.18471 8.09809 0.862807 0.218087 0.078315 8.54161 13.52269 6.44203 0.293910 -0.148577 0.109400 8.54161 2.53291 6.44203 0.293910 0.148577 0.109400 4.20389 10.78302 6.48969 0.187836 -0.231769 0.177177 4.20389 5.27258 6.48969 0.187836 0.231769 0.177177 1.39738 8.02780 9.34717 -0.256205 0.000000 0.418831 2.32939 8.02780 0.51383 0.164177 0.000000 -0.022698 7.50851 10.73757 5.68009 0.071133 -0.041870 0.254508 7.50851 5.31803 5.68009 0.071133 0.041870 0.254508 2.47313 14.24304 9.53902 -0.536937 0.355507 0.174985 2.47313 1.81256 9.53902 -0.536937 -0.355507 0.174985 6.78645 10.31013 9.49747 -0.826570 -0.457660 0.336879 6.78645 5.74547 9.49747 -0.826570 0.457660 0.336879 0.80294 10.98494 6.07466 -0.177820 -0.097000 -0.192603 0.80294 5.07066 6.07466 -0.177820 0.097000 -0.192603 3.09569 8.02780 2.84249 -0.140722 0.000000 0.108588 4.05639 3.86387 1.14877 -0.466432 -0.155324 0.117888 4.05639 12.19173 1.14877 -0.466432 0.155324 0.117888 9.10688 4.09491 1.35555 0.387416 0.293580 0.375522 9.10688 11.96069 1.35555 0.387416 -0.293580 0.375522 1.40020 5.60726 1.76942 -0.479373 -0.324570 0.083994 1.40020 10.44834 1.76942 -0.479373 0.324570 0.083994 8.81478 6.53504 1.32770 0.278315 0.132850 0.221539 8.81478 9.52056 1.32770 0.278315 -0.132850 0.221539 4.12830 1.42615 1.19838 0.061001 -0.113493 0.069564 4.12830 14.62945 1.19838 0.061001 0.113493 0.069564 6.17111 2.68072 1.57873 -0.268827 -0.027170 -0.124240 6.17111 13.37488 1.57873 -0.268827 0.027170 -0.124240 9.24607 5.43670 3.45355 -0.270645 -0.058484 0.284464 9.24607 10.61890 3.45355 -0.270645 0.058484 0.284464 4.38454 2.68859 3.25609 -0.381207 0.091176 0.764795 4.38454 13.36701 3.25609 -0.381207 -0.091176 0.764795 7.39513 0.00000 0.98159 0.477652 0.000000 0.178019 5.95691 0.00000 9.95934 -0.259744 0.000000 0.034020 0.85673 2.86854 4.02893 0.140200 -0.239650 0.140247 0.85673 13.18706 4.02893 0.140200 0.239650 0.140247 5.88490 5.99297 0.30735 -0.139202 0.113831 -0.003923 5.88490 10.06263 0.30735 -0.139202 -0.113831 -0.003923 1.45624 2.17787 0.56211 0.080907 0.276450 -0.234182 1.45624 13.87773 0.56211 0.080907 -0.276450 -0.234182 7.59130 3.06097 3.89352 0.159359 0.013090 -0.104628 7.59130 12.99463 3.89352 0.159359 -0.013090 -0.104628 5.55766 0.00000 6.69583 -0.374140 0.000000 -0.011494 1.71619 8.02780 8.43506 0.094766 0.000000 -0.197018 0.42792 8.02780 9.26206 0.063839 0.000000 -0.130228 2.82485 8.02780 1.46991 -0.235644 0.000000 -0.056992 3.01151 8.02780 -0.17800 -0.170023 0.000000 -0.007914 6.80240 10.46954 5.02654 -0.098276 -0.068661 0.007642 6.80240 5.58606 5.02654 -0.098276 0.068661 0.007642 7.66412 9.98178 6.30782 -0.139770 0.100984 -0.043160 7.66412 6.07382 6.30782 -0.139770 -0.100984 -0.043160 2.61740 13.54187 8.89173 0.281834 -0.433709 -0.239612 2.61740 2.51373 8.89173 0.281834 0.433709 -0.239612 1.49416 14.34159 9.51073 0.324344 0.012451 0.099937 1.49416 1.71401 9.51073 0.324344 -0.012451 0.099937 7.59299 9.94186 9.11387 0.418665 -0.039628 -0.234290 7.59299 6.11374 9.11387 0.418665 0.039628 -0.234290 5.98578 9.77613 9.15892 0.154327 0.051134 0.171933 5.98578 6.27947 9.15892 0.154327 -0.051134 0.171933 0.75990 10.00622 5.95789 0.089990 0.055424 0.044366 0.75990 6.04938 5.95789 0.089990 -0.055424 0.044366 1.28349 11.11735 6.95757 0.217291 -0.118015 0.063564 1.28349 4.93825 6.95757 0.217291 0.118015 0.063564 2.48371 8.02780 3.64728 -0.041527 0.000000 -0.168165 4.01308 8.02780 3.19088 0.299779 0.000000 -0.218623 7.74501 0.00000 1.92527 0.073580 0.000000 -0.531993 8.17518 0.00000 0.40411 -0.211089 0.000000 -0.033444 6.38772 0.00000 9.08417 -0.097305 0.000000 0.042279 4.99628 0.00000 9.76904 0.148684 0.000000 0.022402 1.50896 2.48538 4.74569 -0.112298 0.208711 -0.173206 1.50896 13.57022 4.74569 -0.112298 -0.208711 -0.173206 0.48711 2.06147 3.60462 -0.029304 0.190748 -0.027239 0.48711 13.99413 3.60462 -0.029304 -0.190748 -0.027239 5.61103 6.00704 1.24641 -0.122873 -0.087453 0.098092 5.61103 10.04856 1.24641 -0.122873 0.087453 0.098092 6.83471 6.16574 0.39051 0.245707 0.050258 -0.111631 6.83471 9.88986 0.39051 0.245707 -0.050258 -0.111631 0.63582 1.81777 0.96618 0.108981 -0.010593 0.145527 0.63582 14.23783 0.96618 0.108981 0.010593 0.145527 2.15698 1.51124 0.72324 0.287629 -0.141779 0.067056 2.15698 14.54436 0.72324 0.287629 0.141779 0.067056 7.46107 2.09122 3.95978 0.011879 -0.101773 -0.003946 7.46107 13.96438 3.95978 0.011879 0.101773 -0.003946 7.35768 3.26257 2.95855 -0.130539 0.017770 0.066590 7.35768 12.79303 2.95855 -0.130539 -0.017770 0.066590 5.75032 0.00000 5.73237 -0.026697 0.000000 0.139914 4.57810 0.00000 6.78571 0.213773 0.000000 0.029067 ----------------------------------------------------------------------------------- total drift: -0.039392 0.000000 -0.072250 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.3847812974 eV energy without entropy= -670.3847812974 energy(sigma->0) = -670.38478130 d Force = 0.8695866E-01[ 0.329E-02, 0.171E+00] d Energy = 0.8632976E-01 0.629E-03 d Force = 0.1761607E+03[ 0.177E+03, 0.175E+03] d Ewald = 0.1761666E+03-0.592E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6605766E-02 (-0.1418861E+02) number of electron 559.9999949 magnetization augmentation part 34.6362471 magnetization free energy = -0.660901300360E+03 energy without entropy= -0.660901300360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2954665E+00 (-0.3341175E+00) number of electron 559.9999948 magnetization augmentation part 34.6675911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 0.8808 free energy = -0.661196766876E+03 energy without entropy= -0.661196766876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1925918E-01 (-0.7729535E-02) number of electron 559.9999949 magnetization augmentation part 34.6428632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 1.0274 1.7443 free energy = -0.661177507694E+03 energy without entropy= -0.661177507694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7248087E-02 (-0.5386992E-02) number of electron 559.9999949 magnetization augmentation part 34.6286004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.1117 0.9648 0.9648 free energy = -0.661170259607E+03 energy without entropy= -0.661170259607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1102882E-03 (-0.9562944E-03) number of electron 559.9999949 magnetization augmentation part 34.6315650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.3885 1.0407 1.0407 0.8323 free energy = -0.661170369895E+03 energy without entropy= -0.661170369895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2014073E-03 (-0.2300609E-03) number of electron 559.9999949 magnetization augmentation part 34.6324867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 2.4185 1.0163 1.0163 1.0289 1.0289 free energy = -0.661170571303E+03 energy without entropy= -0.661170571303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1028931E-03 (-0.2966770E-04) number of electron 559.9999949 magnetization augmentation part 34.6336931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.5684 1.3392 1.3392 0.9839 0.9839 0.7959 free energy = -0.661170674196E+03 energy without entropy= -0.661170674196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1983511E-03 (-0.1422973E-04) number of electron 559.9999949 magnetization augmentation part 34.6336423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 2.6445 1.7426 1.0071 1.0071 1.1412 0.9469 0.9469 free energy = -0.661170872547E+03 energy without entropy= -0.661170872547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1482282E-03 (-0.4697572E-05) number of electron 559.9999949 magnetization augmentation part 34.6337473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 2.6919 2.0545 1.2096 1.2096 1.0012 1.0012 0.8727 0.8727 free energy = -0.661171020775E+03 energy without entropy= -0.661171020775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1434389E-03 (-0.2584166E-05) number of electron 559.9999949 magnetization augmentation part 34.6337798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.6734 2.3707 1.4290 1.4290 0.9716 0.9716 0.9122 0.9122 0.7522 free energy = -0.661171164214E+03 energy without entropy= -0.661171164214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1285118E-03 (-0.2046504E-05) number of electron 559.9999949 magnetization augmentation part 34.6337974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 3.3906 2.5787 1.8365 1.0170 1.0170 1.1524 1.1524 1.0023 0.8370 0.7008 free energy = -0.661171292726E+03 energy without entropy= -0.661171292726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1125120E-03 (-0.2135002E-05) number of electron 559.9999949 magnetization augmentation part 34.6337487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4986 4.1673 2.5561 1.5339 1.5339 0.9962 0.9962 1.1969 1.1593 0.8734 0.8734 0.5984 free energy = -0.661171405238E+03 energy without entropy= -0.661171405238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4473641E-04 (-0.9322888E-06) number of electron 559.9999949 magnetization augmentation part 34.6337487 magnetization free energy = -0.661171449974E+03 energy without entropy= -0.661171449974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1447 2 -38.4102 3 -38.5045 4 -38.5045 5 -38.1500 6 -39.4986 7 -38.7999 8 -38.7999 9 -42.6694 10 -42.6694 11 -45.2537 12 -45.2537 13 -45.4282 14 -44.8095 15 -43.3886 16 -43.3886 17 -97.6116 18 -97.6116 19 -97.4434 20 -97.4434 21 -99.6627 22 -99.6627 23 -99.1591 24 -99.1591 25 -97.1298 26 -96.5423 27 -96.6230 28 -96.6230 29 -98.2221 30 -98.0891 31 -96.6457 32 -96.6457 33 -77.3446 34 -77.3446 35 -77.0563 36 -77.0563 37 -77.4897 38 -77.4897 39 -76.9729 40 -76.9729 41 -77.0763 42 -77.0763 43 -76.8194 44 -76.8194 45 -77.5590 46 -77.5590 47 -77.0224 48 -77.0224 49 -76.3261 50 -79.7750 51 -78.6205 52 -78.6205 53 -76.0935 54 -76.0935 55 -78.7106 56 -78.7106 57 -78.3281 58 -78.3281 59 -78.7761 60 -79.0894 61 -79.0894 62 -79.0429 63 -79.0429 64 -79.5071 65 -79.5071 66 -79.5093 67 -79.5093 68 -79.0953 69 -79.0953 70 -78.5409 71 -78.5409 72 -79.2072 73 -79.2072 74 -78.5595 75 -78.5595 76 -80.4868 77 -76.4578 78 -79.0374 79 -79.0374 80 -77.3378 81 -77.3378 82 -80.8106 83 -80.8106 84 -79.1362 85 -79.1362 86 -78.0337 87 -40.3737 88 -40.4398 89 -41.8691 90 -43.8719 91 -41.8801 92 -41.8801 93 -41.9788 94 -41.9788 95 -40.1500 96 -40.1500 97 -40.0867 98 -40.0867 99 -42.4048 100 -42.4048 101 -41.4686 102 -41.4686 103 -42.0108 104 -42.0108 105 -40.9445 106 -40.9445 107 -41.9461 108 -42.2300 109 -43.5441 110 -44.5048 111 -40.3937 112 -40.3847 113 -41.5781 114 -41.5781 115 -42.8721 116 -42.8721 117 -41.1821 118 -41.1821 119 -41.5281 120 -41.5281 121 -44.1628 122 -44.1628 123 -44.1591 124 -44.1591 125 -42.8604 126 -42.8604 127 -42.5375 128 -42.5375 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0.978E+01 0.194E-10 0.135E+03 -.172E-11 0.169E-12 -.306E-11 -.976E+01 0.000E+00 -.135E+03 -.679E-03 0.116E-11 0.185E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.90394 8.02780 4.01423 0.236342 0.000000 0.071565 4.69286 8.02780 6.35928 0.010691 0.000000 0.014623 5.63566 13.21500 5.89892 -0.130425 -0.196786 0.188303 5.63566 2.84060 5.89892 -0.130425 0.196786 0.188303 0.53042 0.00000 6.87415 -0.084148 0.000000 0.297900 3.33905 0.00000 3.86596 -0.015639 0.000000 -0.027885 2.88207 4.88813 4.33721 0.054074 0.139081 0.041319 2.88207 11.16747 4.33721 0.054074 -0.139081 0.041319 8.97877 12.05049 5.18413 -0.072287 0.036755 -0.439595 8.97877 4.00511 5.18413 -0.072287 -0.036755 -0.439595 2.11459 3.95921 1.09524 -0.112856 -0.136925 0.006288 2.11459 12.09639 1.09524 -0.112856 0.136925 0.006288 0.46530 8.02780 1.02046 0.298453 0.000000 -0.114918 5.51277 0.00000 1.27022 0.152100 0.000000 0.254585 6.18084 12.12668 9.23483 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5.44479 3.46557 -0.191974 -0.092211 -0.067442 9.22197 10.61081 3.46557 -0.191974 0.092211 -0.067442 4.37496 2.69205 3.26064 -0.187152 0.066859 0.116577 4.37496 13.36355 3.26064 -0.187152 -0.066859 0.116577 7.44007 0.00000 0.98338 -0.029054 0.000000 -0.008278 5.92123 0.00000 9.98971 -0.097666 0.000000 0.000469 0.85458 2.87342 4.01875 0.106368 -0.214224 0.093098 0.85458 13.18218 4.01875 0.106368 0.214224 0.093098 5.85985 5.99542 0.28932 -0.042635 0.133826 0.035910 5.85985 10.06018 0.28932 -0.042635 -0.133826 0.035910 1.45511 2.17351 0.55389 0.182542 0.285307 -0.240866 1.45511 13.88209 0.55389 0.182542 -0.285307 -0.240866 7.59985 3.06081 3.88815 0.123104 -0.088711 -0.074091 7.59985 12.99479 3.88815 0.123104 0.088711 -0.074091 5.55516 0.00000 6.69680 -0.157437 0.000000 -0.022665 1.72194 8.02780 8.45269 -0.125153 0.000000 0.487026 0.40658 8.02780 9.25345 0.288712 0.000000 -0.086611 2.85030 8.02780 1.43868 -0.193688 0.000000 0.064446 3.01553 8.02780 -0.20211 -0.051268 0.000000 -0.112842 6.79902 10.46999 5.03189 -0.149480 -0.095804 -0.044883 6.79902 5.58561 5.03189 -0.149480 0.095804 -0.044883 7.65860 9.98639 6.31568 -0.140962 0.071332 -0.034116 7.65860 6.06921 6.31568 -0.140962 -0.071332 -0.034116 2.63103 13.52762 8.92383 0.251862 -0.273195 -0.098834 2.63103 2.52798 8.92383 0.251862 0.273195 -0.098834 1.52076 14.34625 9.53322 -0.160587 0.063227 0.090776 1.52076 1.70935 9.53322 -0.160587 -0.063227 0.090776 7.58692 9.94246 9.12513 0.223515 0.012928 -0.150432 7.58692 6.11314 9.12513 0.223515 -0.012928 -0.150432 5.98022 9.78153 9.16917 -0.051764 -0.089741 0.093760 5.98022 6.27407 9.16917 -0.051764 0.089741 0.093760 0.74898 10.00078 5.95351 0.100522 -0.025673 0.040323 0.74898 6.05482 5.95351 0.100522 0.025673 0.040323 1.28630 11.11216 6.95144 0.173522 -0.139944 -0.000913 1.28630 4.94344 6.95144 0.173522 0.139944 -0.000913 2.49921 8.02780 3.63530 -0.077746 0.000000 -0.130997 4.02895 8.02780 3.19277 0.243178 0.000000 -0.246015 7.80880 0.00000 1.90867 0.217838 0.000000 -0.238273 8.20282 0.00000 0.39093 -0.043692 0.000000 -0.189719 6.38585 0.00000 9.13095 -0.135840 0.000000 0.069259 4.97052 0.00000 9.76537 0.028120 0.000000 0.011698 1.50492 2.48634 4.73256 -0.082910 0.196791 -0.142067 1.50492 13.56926 4.73256 -0.082910 -0.196791 -0.142067 0.47751 2.07103 3.59321 -0.037827 0.178966 -0.022511 0.47751 13.98457 3.59321 -0.037827 -0.178966 -0.022511 5.59714 6.01796 1.23197 -0.129853 -0.094392 0.085663 5.59714 10.03764 1.23197 -0.129853 0.094392 0.085663 6.81250 6.16653 0.36299 0.161632 0.034957 -0.133527 6.81250 9.88907 0.36299 0.161632 -0.034957 -0.133527 0.64140 1.80840 0.96132 -0.001148 -0.059486 0.180197 0.64140 14.24720 0.96132 -0.001148 0.059486 0.180197 2.15702 1.50556 0.70650 0.282663 -0.101977 0.048310 2.15702 14.55004 0.70650 0.282663 0.101977 0.048310 7.45693 2.09174 3.95502 0.033100 -0.046352 -0.004548 7.45693 13.96386 3.95502 0.033100 0.046352 -0.004548 7.35701 3.26322 2.95609 -0.131833 0.042123 0.045401 7.35701 12.79238 2.95609 -0.131833 -0.042123 0.045401 5.74317 0.00000 5.73318 -0.040012 0.000000 0.109505 4.58048 0.00000 6.79376 0.031091 0.000000 0.027631 ----------------------------------------------------------------------------------- total drift: 0.019065 0.000000 0.005251 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.6248487394 eV energy without entropy= -670.6248487394 energy(sigma->0) = -670.62484874 d Force = 0.2405264E+00[ 0.179E+00, 0.302E+00] d Energy = 0.2400674E+00 0.459E-03 d Force = 0.1804359E+03[ 0.181E+03, 0.179E+03] d Ewald = 0.1804419E+03-0.602E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.240067 1 .order -0.240526 -0.302339 -0.178714 (g-gl).g = 0.144E+01 g.g = 0.142E+01 gl.gl = 0.118E+01 g(Force) = 0.142E+01 g(Stress)= 0.000E+00 ortho = 0.116E-01 gamma = 1.22133 trial = 0.21116 opt step = 0.51641 (harmonic = 0.51641) maximal distance =0.15599609 next E = -670.754482 (d E = -0.36970) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4346906E+00 (-0.2967294E+02) number of electron 560.0000013 magnetization augmentation part 34.6217690 magnetization free energy = -0.660736714609E+03 energy without entropy= -0.660736714609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6432502E+00 (-0.7295203E+00) number of electron 560.0000014 magnetization augmentation part 34.6821377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8711 0.8711 free energy = -0.661379964830E+03 energy without entropy= -0.661379964830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4284219E-01 (-0.1746527E-01) number of electron 560.0000014 magnetization augmentation part 34.6331894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 1.0162 1.6906 free energy = -0.661337122640E+03 energy without entropy= -0.661337122640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1549424E-01 (-0.1104734E-01) number of electron 560.0000014 magnetization augmentation part 34.6059195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.0931 0.9627 0.9627 free energy = -0.661321628404E+03 energy without entropy= -0.661321628404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2395694E-03 (-0.1928499E-02) number of electron 560.0000014 magnetization augmentation part 34.6116143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.3809 1.0324 1.0324 0.8367 free energy = -0.661321867973E+03 energy without entropy= -0.661321867973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3636729E-03 (-0.4261379E-03) number of electron 560.0000014 magnetization augmentation part 34.6125536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 2.4321 0.9837 0.9837 1.0591 1.0591 free energy = -0.661322231646E+03 energy without entropy= -0.661322231646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1576657E-03 (-0.5654342E-04) number of electron 560.0000014 magnetization augmentation part 34.6147664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.5765 1.3275 1.3275 0.9879 0.9879 0.7997 free energy = -0.661322389312E+03 energy without entropy= -0.661322389312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3230270E-03 (-0.2617886E-04) number of electron 560.0000014 magnetization augmentation part 34.6146558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3542 2.6321 1.7087 1.0338 1.0338 1.1990 0.9362 0.9362 free energy = -0.661322712339E+03 energy without entropy= -0.661322712339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2536878E-03 (-0.9685027E-05) number of electron 560.0000014 magnetization augmentation part 34.6148112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 2.6937 2.0339 1.2203 1.2203 0.9954 0.9954 0.8818 0.8818 free energy = -0.661322966026E+03 energy without entropy= -0.661322966026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2346694E-03 (-0.4698547E-05) number of electron 560.0000014 magnetization augmentation part 34.6149193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 2.7099 2.3414 1.3923 1.3923 0.9947 0.9947 0.9653 0.9653 0.8157 free energy = -0.661323200696E+03 energy without entropy= -0.661323200696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2198144E-03 (-0.3970699E-05) number of electron 560.0000014 magnetization augmentation part 34.6148708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 3.4544 2.5576 1.7220 1.0232 1.0232 1.2239 1.0337 1.0337 0.8177 0.8177 free energy = -0.661323420510E+03 energy without entropy= -0.661323420510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1846689E-03 (-0.4361412E-05) number of electron 560.0000014 magnetization augmentation part 34.6148275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 4.3254 2.5646 1.6336 1.6336 0.9987 0.9987 1.1274 1.1274 0.8946 0.8946 0.6811 free energy = -0.661323605179E+03 energy without entropy= -0.661323605179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.8208272E-04 (-0.1689067E-05) number of electron 560.0000014 magnetization augmentation part 34.6148275 magnetization free energy = -0.661323687262E+03 energy without entropy= -0.661323687262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0975 2 -38.3840 3 -38.5578 4 -38.5578 5 -38.1738 6 -39.5128 7 -38.7814 8 -38.7814 9 -42.7168 10 -42.7168 11 -45.2476 12 -45.2476 13 -45.4800 14 -44.7185 15 -43.3717 16 -43.3717 17 -97.7031 18 -97.7031 19 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14.26075 0.95429 -0.154360 0.127701 0.230073 2.15708 1.49735 0.68230 0.273013 -0.035093 0.022172 2.15708 14.55825 0.68230 0.273013 0.035093 0.022172 7.45095 2.09251 3.94814 0.072849 0.045461 -0.004172 7.45095 13.96309 3.94814 0.072849 -0.045461 -0.004172 7.35606 3.26415 2.95255 -0.130360 0.077658 0.021126 7.35606 12.79145 2.95255 -0.130360 -0.077658 0.021126 5.73284 0.00000 5.73434 -0.059675 0.000000 0.074626 4.58393 0.00000 6.80540 -0.236698 0.000000 0.032413 ----------------------------------------------------------------------------------- total drift: -0.253648 0.000000 -0.080345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.7447683945 eV energy without entropy= -670.7447683945 energy(sigma->0) = -670.74476839 d Force = 0.1197759E+00[-0.188E-01, 0.258E+00] d Energy = 0.1199197E+00-0.144E-03 d Force = 0.2643622E+03[ 0.266E+03, 0.262E+03] d Ewald = 0.2643851E+03-0.229E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4950719E-01 (-0.1573500E+02) number of electron 559.9999980 magnetization augmentation part 34.6202340 magnetization free energy = -0.661274097986E+03 energy without entropy= -0.661274097986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3225452E+00 (-0.3653040E+00) number of electron 559.9999980 magnetization augmentation part 34.6416978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 0.8624 free energy = -0.661596643174E+03 energy without entropy= -0.661596643174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1930123E-01 (-0.8222703E-02) number of electron 559.9999981 magnetization augmentation part 34.6218155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 1.0215 1.7455 free energy = -0.661577341943E+03 energy without entropy= -0.661577341943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8241309E-02 (-0.5567080E-02) number of electron 559.9999980 magnetization augmentation part 34.6114807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.1024 0.9399 0.9399 free energy = -0.661569100634E+03 energy without entropy= -0.661569100634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1394692E-03 (-0.1038933E-02) number of electron 559.9999980 magnetization augmentation part 34.6128862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 2.3676 1.0063 1.0063 0.8363 free energy = -0.661569240103E+03 energy without entropy= -0.661569240103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1392653E-03 (-0.2178847E-03) number of electron 559.9999980 magnetization augmentation part 34.6131005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 2.4118 0.9513 0.9513 1.0649 1.0649 free energy = -0.661569379369E+03 energy without entropy= -0.661569379369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1340676E-03 (-0.2566478E-04) number of electron 559.9999980 magnetization augmentation part 34.6141560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3321 2.5414 1.5370 0.9915 0.9915 1.1431 0.7880 free energy = -0.661569513436E+03 energy without entropy= -0.661569513436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2451131E-03 (-0.1536469E-04) number of electron 559.9999980 magnetization augmentation part 34.6143005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.6193 1.7694 1.0253 1.0253 1.1158 1.0206 0.9056 free energy = -0.661569758549E+03 energy without entropy= -0.661569758549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2019230E-03 (-0.5511044E-05) number of electron 559.9999980 magnetization augmentation part 34.6142104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.6596 2.1310 1.2478 1.2478 0.9683 0.9683 0.8651 0.8651 free energy = -0.661569960472E+03 energy without entropy= -0.661569960472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1800682E-03 (-0.2796242E-05) number of electron 559.9999980 magnetization augmentation part 34.6142799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 2.5557 2.5557 1.4090 1.4090 0.9750 0.9750 0.9417 0.9417 0.8185 free energy = -0.661570140541E+03 energy without entropy= -0.661570140541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1549995E-03 (-0.2226469E-05) number of electron 559.9999980 magnetization augmentation part 34.6142450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 3.7940 2.6143 1.6980 1.0077 1.0077 1.1734 1.1734 1.0309 0.8356 0.7704 free energy = -0.661570295540E+03 energy without entropy= -0.661570295540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1487157E-03 (-0.2554541E-05) number of electron 559.9999980 magnetization augmentation part 34.6142249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5159 4.2011 2.5752 1.6322 1.3689 1.3689 0.9897 0.9897 1.1002 0.8946 0.8946 0.6595 free energy = -0.661570444256E+03 energy without entropy= -0.661570444256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4616293E-04 (-0.1008654E-05) number of electron 559.9999980 magnetization augmentation part 34.6142249 magnetization free energy = -0.661570490419E+03 energy without entropy= -0.661570490419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0670 2 -38.3771 3 -38.6245 4 -38.6245 5 -38.2123 6 -39.5442 7 -38.7935 8 -38.7935 9 -42.7776 10 -42.7776 11 -45.2383 12 -45.2383 13 -45.4755 14 -44.5913 15 -43.3844 16 -43.3844 17 -97.7749 18 -97.7749 19 -97.4554 20 -97.4554 21 -99.6968 22 -99.6968 23 -99.1142 24 -99.1142 25 -97.0856 26 -96.4813 27 -96.7082 28 -96.7082 29 -98.3534 30 -98.2581 31 -96.6358 32 -96.6358 33 -77.3937 34 -77.3937 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117 -41.2049 118 -41.2049 119 -41.5470 120 -41.5470 121 -44.1299 122 -44.1299 123 -44.1331 124 -44.1331 125 -42.9959 126 -42.9959 127 -42.6197 128 -42.6197 129 -42.3336 130 -42.1115 E-fermi : -2.6375 XC(G=0): -4.1942 alpha+bet : -3.3226 Fermi energy: -2.6375428155 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2753 2.00000 2 -31.7993 2.00000 3 -31.5438 2.00000 4 -31.5437 2.00000 5 -31.3619 2.00000 6 -31.3615 2.00000 7 -31.1043 2.00000 8 -30.9494 2.00000 9 -28.0626 2.00000 10 -28.0533 2.00000 11 -27.4012 2.00000 12 -27.3894 2.00000 13 -26.2245 2.00000 14 -26.2233 2.00000 15 -25.7889 2.00000 16 -25.7881 2.00000 17 -25.4220 2.00000 18 -25.4104 2.00000 19 -25.0586 2.00000 20 -24.5385 2.00000 21 -24.0542 2.00000 22 -24.0486 2.00000 23 -24.0474 2.00000 24 -24.0250 2.00000 25 -23.9247 2.00000 26 -23.8904 2.00000 27 -23.7315 2.00000 28 -23.7308 2.00000 29 -23.7132 2.00000 30 -23.7107 2.00000 31 -23.4808 2.00000 32 -23.4719 2.00000 33 -23.2220 2.00000 34 -23.2196 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0.000000 0.756973 0.36245 8.02780 9.23226 0.363065 0.000000 -0.050671 2.91222 8.02780 1.36449 -0.056218 0.000000 0.345485 3.02688 8.02780 -0.26544 0.037857 0.000000 -0.155575 6.78766 10.46932 5.04360 -0.039751 -0.060580 0.034344 6.78766 5.58628 5.04360 -0.039751 0.060580 0.034344 7.64301 9.99830 6.33496 -0.098770 -0.069822 0.081857 7.64301 6.05730 6.33496 -0.098770 0.069822 0.081857 2.66765 13.49280 9.00546 0.199174 0.071303 0.133075 2.66765 2.56280 9.00546 0.199174 -0.071303 0.133075 1.57480 14.35963 9.59051 -0.281077 0.065922 0.094605 1.57480 1.69597 9.59051 -0.281077 -0.065922 0.094605 7.57118 9.94500 9.15275 -0.210491 0.114235 0.049083 7.57118 6.11060 9.15275 -0.210491 -0.114235 0.049083 5.96165 9.79108 9.19421 -0.341695 -0.266770 -0.014480 5.96165 6.26452 9.19421 -0.341695 0.266770 -0.014480 0.72335 9.98546 5.94311 0.120481 -0.053700 0.036803 0.72335 6.07014 5.94311 0.120481 0.053700 0.036803 1.29476 11.09698 6.93496 0.059658 -0.162918 -0.141207 1.29476 4.95862 6.93496 0.059658 0.162918 -0.141207 2.53606 8.02780 3.60461 -0.140018 0.000000 -0.034994 4.07053 8.02780 3.19369 0.068137 0.000000 -0.311209 7.97342 0.00000 1.87037 0.335843 0.000000 0.043659 8.27362 0.00000 0.35283 -0.131771 0.000000 -0.271464 6.37774 0.00000 9.25005 -0.226310 0.000000 0.097401 4.90599 0.00000 9.75636 0.053385 0.000000 0.048248 1.49437 2.49110 4.69867 0.046097 0.107140 -0.004115 1.49437 13.56450 4.69867 0.046097 -0.107140 -0.004115 0.45303 2.09697 3.56469 -0.084968 0.060349 -0.039652 0.45303 13.95863 3.56469 -0.084968 -0.060349 -0.039652 5.56088 6.04373 1.19682 -0.101108 -0.108743 0.024518 5.56088 10.01187 1.19682 -0.101108 0.108743 0.024518 6.75775 6.16863 0.29247 -0.028104 0.003088 -0.143123 6.75775 9.88697 0.29247 -0.028104 -0.003088 -0.143123 0.65325 1.78342 0.95224 0.107502 0.004471 0.063523 0.65325 14.27218 0.95224 0.107502 -0.004471 0.063523 2.16070 1.49097 0.66516 0.218884 0.104033 -0.016695 2.16070 14.56463 0.66516 0.218884 -0.104033 -0.016695 7.44759 2.09365 3.94313 0.068156 -0.035925 -0.007002 7.44759 13.96195 3.94313 0.068156 0.035925 -0.007002 7.35366 3.26584 2.95027 -0.137363 0.076734 0.022697 7.35366 12.78976 2.95027 -0.137363 -0.076734 0.022697 5.72461 0.00000 5.73616 -0.062651 0.000000 -0.032700 4.58330 0.00000 6.81421 -0.204522 0.000000 0.016536 ----------------------------------------------------------------------------------- total drift: -0.181347 -0.000000 -0.108775 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -670.9699067516 eV energy without entropy= -670.9699067516 energy(sigma->0) = -670.96990675 d Force = 0.2226288E+00[ 0.154E+00, 0.291E+00] d Energy = 0.2251384E+00-0.251E-02 d Force = 0.1534209E+03[ 0.155E+03, 0.152E+03] d Ewald = 0.1534267E+03-0.578E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.225138 1 .order -0.222629 -0.291423 -0.153835 (g-gl).g = 0.114E+01 g.g = 0.112E+01 gl.gl = 0.142E+01 g(Force) = 0.112E+01 g(Stress)= 0.000E+00 ortho =-0.616E-01 gamma = 0.80731 trial = 0.27221 opt step = 0.52363 (harmonic = 0.57656) maximal distance =0.13929509 next E = -671.042928 (d E = -0.29816) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1537547E+00 (-0.1342972E+02) number of electron 559.9999989 magnetization augmentation part 34.6138283 magnetization free energy = -0.661416689587E+03 energy without entropy= -0.661416689587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2740465E+00 (-0.3112038E+00) number of electron 559.9999989 magnetization augmentation part 34.6336066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 0.8641 free energy = -0.661690736079E+03 energy without entropy= -0.661690736079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1647332E-01 (-0.6937839E-02) number of electron 559.9999989 magnetization augmentation part 34.6161777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 1.0211 1.7602 free energy = -0.661674262763E+03 energy without entropy= -0.661674262763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7129686E-02 (-0.4813093E-02) number of electron 559.9999989 magnetization augmentation part 34.6064377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3278 2.1066 0.9385 0.9385 free energy = -0.661667133077E+03 energy without entropy= -0.661667133077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1120926E-03 (-0.8954520E-03) number of electron 559.9999989 magnetization augmentation part 34.6079734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.3709 1.0035 1.0035 0.8380 free energy = -0.661667245170E+03 energy without entropy= -0.661667245170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1035546E-03 (-0.1784790E-03) number of electron 559.9999989 magnetization augmentation part 34.6082616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 2.4167 0.9667 0.9667 1.0640 1.0640 free energy = -0.661667348724E+03 energy without entropy= -0.661667348724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1226689E-03 (-0.2161839E-04) number of electron 559.9999989 magnetization augmentation part 34.6092707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 2.5543 1.5801 0.9944 0.9944 1.1213 0.7888 free energy = -0.661667471393E+03 energy without entropy= -0.661667471393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2116167E-03 (-0.1254822E-04) number of electron 559.9999989 magnetization augmentation part 34.6093781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.6093 1.7955 1.0443 1.0443 1.0438 1.0438 0.9326 free energy = -0.661667683010E+03 energy without entropy= -0.661667683010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1781250E-03 (-0.4943817E-05) number of electron 559.9999989 magnetization augmentation part 34.6092917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 2.6389 2.1652 1.2695 1.2695 0.9809 0.9809 0.8742 0.8742 free energy = -0.661667861135E+03 energy without entropy= -0.661667861135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1668456E-03 (-0.2417164E-05) number of electron 559.9999989 magnetization augmentation part 34.6093180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.6721 2.6721 1.4634 1.4634 0.9858 0.9858 0.9126 0.9126 0.8424 free energy = -0.661668027981E+03 energy without entropy= -0.661668027981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1557857E-03 (-0.2496615E-05) number of electron 559.9999989 magnetization augmentation part 34.6092954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 3.6497 2.5965 1.6059 1.0107 1.0107 1.1927 1.1927 1.0596 0.7882 0.7882 free energy = -0.661668183766E+03 energy without entropy= -0.661668183766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9598712E-04 (-0.1755844E-05) number of electron 559.9999989 magnetization augmentation part 34.6092954 magnetization free energy = -0.661668279753E+03 energy without entropy= -0.661668279753E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0388 2 -38.3700 3 -38.6865 4 -38.6865 5 -38.2491 6 -39.5747 7 -38.8041 8 -38.8041 9 -42.8342 10 -42.8342 11 -45.2307 12 -45.2307 13 -45.4720 14 -44.4696 15 -43.3956 16 -43.3956 17 -97.8422 18 -97.8422 19 -97.4548 20 -97.4548 21 -99.7025 22 -99.7025 23 -99.0839 24 -99.0839 25 -97.0766 26 -96.4542 27 -96.7476 28 -96.7476 29 -98.4180 30 -98.3594 31 -96.6463 32 -96.6463 33 -77.4204 34 -77.4204 35 -77.1586 36 -77.1586 37 -77.7411 38 -77.7411 39 -77.2231 40 -77.2231 41 -76.8074 42 -76.8074 43 -77.0928 44 -77.0928 45 -77.8234 46 -77.8234 47 -76.9884 48 -76.9884 49 -76.3362 50 -80.0391 51 -78.6259 52 -78.6259 53 -76.3870 54 -76.3870 55 -78.5066 56 -78.5066 57 -78.4113 58 -78.4113 59 -78.5696 60 -78.9808 61 -78.9808 62 -79.1923 63 -79.1923 64 -79.5536 65 -79.5536 66 -79.5197 67 -79.5197 68 -78.8844 69 -78.8844 70 -78.5489 71 -78.5489 72 -79.1506 73 -79.1506 74 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2.00000 108 -11.7073 2.00000 109 -11.6071 2.00000 110 -11.6064 2.00000 111 -11.5727 2.00000 112 -11.4432 2.00000 113 -11.2569 2.00000 114 -11.2518 2.00000 115 -11.2086 2.00000 116 -11.1642 2.00000 117 -11.1062 2.00000 118 -11.0669 2.00000 119 -11.0109 2.00000 120 -10.9990 2.00000 121 -10.9635 2.00000 122 -10.8918 2.00000 123 -10.8640 2.00000 124 -10.8638 2.00000 125 -10.6740 2.00000 126 -10.6402 2.00000 127 -10.5189 2.00000 128 -10.4185 2.00000 129 -10.3785 2.00000 130 -10.3678 2.00000 131 -10.2780 2.00000 132 -10.1957 2.00000 133 -10.1703 2.00000 134 -10.1529 2.00000 135 -9.7875 2.00000 136 -9.7821 2.00000 137 -9.7567 2.00000 138 -9.7369 2.00000 139 -9.4772 2.00000 140 -9.4727 2.00000 141 -9.2677 2.00000 142 -9.2654 2.00000 143 -9.1796 2.00000 144 -9.1526 2.00000 145 -9.0915 2.00000 146 -9.0129 2.00000 147 -9.0076 2.00000 148 -8.9724 2.00000 149 -8.9607 2.00000 150 -8.8675 2.00000 151 -8.8652 2.00000 152 -8.7983 2.00000 153 -8.7695 2.00000 154 -8.7639 2.00000 155 -8.7407 2.00000 156 -8.6930 2.00000 157 -8.5303 2.00000 158 -8.4864 2.00000 159 -8.4113 2.00000 160 -8.3942 2.00000 161 -8.2478 2.00000 162 -8.2109 2.00000 163 -8.1142 2.00000 164 -8.0659 2.00000 165 -7.9679 2.00000 166 -7.9601 2.00000 167 -7.9313 2.00000 168 -7.8530 2.00000 169 -7.8480 2.00000 170 -7.8414 2.00000 171 -7.7715 2.00000 172 -7.7697 2.00000 173 -7.7055 2.00000 174 -7.6401 2.00000 175 -7.6128 2.00000 176 -7.5844 2.00000 177 -7.4678 2.00000 178 -7.4487 2.00000 179 -7.3769 2.00000 180 -7.2784 2.00000 181 -7.2640 2.00000 182 -7.1849 2.00000 183 -7.1004 2.00000 184 -6.9890 2.00000 185 -6.9602 2.00000 186 -6.9390 2.00000 187 -6.9295 2.00000 188 -6.8905 2.00000 189 -6.8728 2.00000 190 -6.8164 2.00000 191 -6.7961 2.00000 192 -6.6762 2.00000 193 -6.4716 2.00000 194 -6.4359 2.00000 195 -6.4145 2.00000 196 -6.3509 2.00000 197 -6.3224 2.00000 198 -6.3091 2.00000 199 -6.2905 2.00000 200 -6.2599 2.00000 201 -6.1541 2.00000 202 -6.1531 2.00000 203 -6.0601 2.00000 204 -6.0453 2.00000 205 -6.0197 2.00000 206 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----------------------------------------------------------------------------------- 7.87179 8.02780 4.01632 0.255142 0.000000 0.080055 4.70664 8.02780 6.35650 0.007475 0.000000 0.094784 5.62800 13.23982 5.86796 -0.150311 -0.268252 0.193120 5.62800 2.81578 5.86796 -0.150311 0.268252 0.193120 0.62816 0.00000 7.01361 -0.002263 0.000000 0.262180 3.25942 0.00000 3.85239 0.066798 0.000000 -0.126674 2.89252 4.88937 4.36382 0.094070 0.195568 0.046764 2.89252 11.16623 4.36382 0.094070 -0.195568 0.046764 8.97513 12.04502 5.16753 -0.095813 -0.060302 -0.303536 8.97513 4.01058 5.16753 -0.095813 0.060302 -0.303536 2.05115 3.93929 1.18729 -0.093886 -0.170299 -0.016735 2.05115 12.11631 1.18729 -0.093886 0.170299 -0.016735 0.54904 8.02780 1.04131 0.152029 0.000000 0.064808 5.63557 0.00000 1.39371 0.167148 0.000000 -0.050100 6.24282 12.16724 9.20837 0.097041 -0.624703 0.166641 6.24282 3.88836 9.20837 0.097041 0.624703 0.166641 8.40529 13.32550 7.93628 0.267568 -0.503595 0.184251 8.40529 2.73010 7.93628 0.267568 0.503595 0.184251 3.82699 10.82810 7.94004 1.068083 -0.591539 0.119137 3.82699 5.22750 7.94004 1.068083 0.591539 0.119137 9.47513 5.40072 2.05770 -0.032016 0.512398 0.461116 9.47513 10.65488 2.05770 -0.032016 -0.512398 0.461116 4.72601 2.67790 1.82672 -0.354829 -0.069976 0.012224 4.72601 13.37770 1.82672 -0.354829 0.069976 0.012224 1.35056 8.02780 5.11452 -0.039094 0.000000 -0.000146 7.79919 8.02780 7.31451 -0.045665 0.000000 -0.176929 2.66879 14.01571 6.03083 0.070382 0.116527 0.005531 2.66879 2.03989 6.03083 0.070382 -0.116527 0.005531 6.51594 0.00000 3.70678 -0.218791 0.000000 0.113887 0.36311 0.00000 2.39973 0.559002 0.000000 0.436678 5.51904 6.20065 3.58059 0.180904 -0.182812 -0.012305 5.51904 9.85495 3.58059 0.180904 0.182812 -0.012305 4.45981 12.07871 8.54197 -0.132500 0.237620 0.008854 4.45981 3.97689 8.54197 -0.132500 -0.237620 0.008854 8.59132 11.90356 8.31258 0.024939 0.338374 -0.244442 8.59132 4.15204 8.31258 0.024939 -0.338374 -0.244442 6.92254 13.59526 8.19971 0.336239 0.976494 -0.150431 6.92254 2.46034 8.19971 0.336239 -0.976494 -0.150431 9.26357 14.24450 8.65832 -0.101848 0.238609 0.258370 9.26357 1.81110 8.65832 -0.101848 -0.238609 0.258370 4.41206 9.64950 8.66273 -0.484146 0.286475 -0.416078 4.41206 6.40610 8.66273 -0.484146 -0.286475 -0.416078 2.37982 10.91291 8.07112 -0.437084 0.100510 0.155365 2.37982 5.14269 8.07112 -0.437084 -0.100510 0.155365 8.60291 13.55571 6.44444 -0.094912 -0.230278 -0.142332 8.60291 2.49989 6.44444 -0.094912 0.230278 -0.142332 4.26466 10.77192 6.50396 -0.142870 0.110638 0.118275 4.26466 5.28368 6.50396 -0.142870 -0.110638 0.118275 1.30383 8.02780 9.42376 -0.178475 0.000000 0.002608 2.40552 8.02780 0.44829 -0.089193 0.000000 -0.288571 7.49539 10.73943 5.70213 -0.254314 0.257380 -0.181325 7.49539 5.31617 5.70213 -0.254314 -0.257380 -0.181325 2.56760 14.29086 9.57646 -0.387631 -0.177872 -0.263709 2.56760 1.76474 9.57646 -0.387631 0.177872 -0.263709 6.74103 10.29036 9.57836 0.359482 0.063648 0.123658 6.74103 5.76524 9.57836 0.359482 -0.063648 0.123658 0.79281 10.95551 6.05216 -0.052867 0.034262 0.122566 0.79281 5.10009 6.05216 -0.052867 -0.034262 0.122566 3.17539 8.02780 2.81317 0.143645 0.000000 -0.148514 3.97698 3.77114 1.09483 -0.104351 -0.026423 0.232306 3.97698 12.28446 1.09483 -0.104351 0.026423 0.232306 9.18022 4.15271 1.35905 0.084307 -0.490622 0.090808 9.18022 11.90289 1.35905 0.084307 0.490622 0.090808 1.39263 5.63554 1.88793 0.159832 -0.008310 0.104223 1.39263 10.42006 1.88793 0.159832 0.008310 0.104223 8.85141 6.58213 1.34619 0.144890 0.162732 0.084660 8.85141 9.47347 1.34619 0.144890 -0.162732 0.084660 4.19759 1.35489 1.21463 0.044357 0.129096 0.285080 4.19759 14.70071 1.21463 0.044357 -0.129096 0.285080 6.17242 2.69376 1.57386 -0.339215 0.201105 0.026427 6.17242 13.36184 1.57386 -0.339215 -0.201105 0.026427 9.13787 5.46883 3.49103 0.041654 -0.229117 -0.799829 9.13787 10.58677 3.49103 0.041654 0.229117 -0.799829 4.34357 2.70429 3.25840 0.091648 -0.006080 -0.467044 4.34357 13.35131 3.25840 0.091648 0.006080 -0.467044 7.57440 0.00000 0.97922 -0.340566 0.000000 -0.530375 5.80167 0.00000 10.09018 -0.088342 0.000000 -0.090808 0.84921 2.88612 3.98395 0.000021 0.201064 -0.174735 0.84921 13.16948 3.98395 0.000021 -0.201064 -0.174735 5.77513 6.00826 0.23010 0.167433 0.210951 0.173524 5.77513 10.04734 0.23010 0.167433 -0.210951 0.173524 1.46037 2.16642 0.51961 -0.108184 -0.302614 0.176450 1.46037 13.88918 0.51961 -0.108184 0.302614 0.176450 7.63021 3.05411 3.86871 -0.013194 -0.123916 -0.064432 7.63021 13.00149 3.86871 -0.013194 0.123916 -0.064432 5.54962 0.00000 6.69912 0.050126 0.000000 0.119132 1.73035 8.02780 8.54791 0.003468 0.000000 0.188706 0.35018 8.02780 9.22420 0.074491 0.000000 -0.130079 2.93542 8.02780 1.33766 -0.005493 0.000000 0.422646 3.03200 8.02780 -0.29172 -0.027427 0.000000 -0.054001 6.78168 10.46811 5.04728 0.123316 0.006085 0.167664 6.78168 5.58749 5.04728 0.123316 -0.006085 0.167664 7.63599 10.00313 6.34225 -0.060963 -0.165720 0.178940 7.63599 6.05247 6.34225 -0.060963 0.165720 0.178940 2.68327 13.47966 9.03800 0.187971 0.146334 0.159043 2.68327 2.57594 9.03800 0.187971 -0.146334 0.159043 1.58920 14.36576 9.61339 0.273847 0.011774 0.068765 1.58920 1.68984 9.61339 0.273847 -0.011774 0.068765 7.56474 9.94654 9.16323 -0.359056 0.144039 0.122082 7.56474 6.10906 9.16323 -0.359056 -0.144039 0.122082 5.95193 9.79267 9.20366 -0.318520 -0.236393 0.003477 5.95193 6.26293 9.20366 -0.318520 0.236393 0.003477 0.71427 9.97857 5.93936 0.124374 0.024350 0.034192 0.71427 6.07703 5.93936 0.124374 -0.024350 0.034192 1.29881 11.08990 6.92794 0.010646 -0.154611 -0.189811 1.29881 4.96570 6.92794 0.010646 0.154611 -0.189811 2.54938 8.02780 3.59225 -0.149220 0.000000 -0.004390 4.08774 8.02780 3.19200 -0.014303 0.000000 -0.333698 8.04030 0.00000 1.85716 0.193784 0.000000 -0.131312 8.30211 0.00000 0.33524 -0.395802 0.000000 -0.139624 6.37275 0.00000 9.29758 -0.223559 0.000000 0.039657 4.88077 0.00000 9.75294 0.183523 0.000000 0.100895 1.49002 2.49420 4.68489 0.127773 0.037371 0.082408 1.49002 13.56140 4.68489 0.127773 -0.037371 0.082408 0.44324 2.10817 3.55359 -0.121344 -0.032371 -0.065803 0.44324 13.94743 3.55359 -0.121344 0.032371 -0.065803 5.54593 6.05296 1.18363 -0.072168 -0.111591 -0.012453 5.54593 10.00264 1.18363 -0.072168 0.111591 -0.012453 6.73684 6.16950 0.26408 -0.093753 -0.004421 -0.128925 6.73684 9.88610 0.26408 -0.093753 0.004421 -0.128925 0.65675 1.77286 0.95036 0.334542 0.126993 -0.091350 0.65675 14.28274 0.95036 0.334542 -0.126993 -0.091350 2.16405 1.48509 0.64934 0.168872 0.233713 -0.051497 2.16405 14.57051 0.64934 0.168872 -0.233713 -0.051497 7.44450 2.09471 3.93850 0.063993 -0.106043 -0.010299 7.44450 13.96089 3.93850 0.063993 0.106043 -0.010299 7.35144 3.26740 2.94817 -0.141987 0.075762 0.026849 7.35144 12.78820 2.94817 -0.141987 -0.075762 0.026849 5.71702 0.00000 5.73784 -0.066582 0.000000 -0.131727 4.58272 0.00000 6.82234 -0.172705 0.000000 -0.000484 ----------------------------------------------------------------------------------- total drift: -0.132427 0.000000 0.082194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.0498708861 eV energy without entropy= -671.0498708861 energy(sigma->0) = -671.04987089 d Force = 0.7923136E-01[ 0.164E-01, 0.142E+00] d Energy = 0.7996413E-01-0.733E-03 d Force = 0.1442409E+03[ 0.145E+03, 0.143E+03] d Ewald = 0.1442467E+03-0.588E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4578371E-01 (-0.8795840E+01) number of electron 559.9999989 magnetization augmentation part 34.6392923 magnetization free energy = -0.661713967475E+03 energy without entropy= -0.661713967475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1888979E+00 (-0.2143723E+00) number of electron 559.9999989 magnetization augmentation part 34.6404825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1233 1.1233 free energy = -0.661902865405E+03 energy without entropy= -0.661902865405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1548655E-01 (-0.5920010E-02) number of electron 559.9999989 magnetization augmentation part 34.6322590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 1.0541 1.7281 free energy = -0.661887378858E+03 energy without entropy= -0.661887378858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3517077E-02 (-0.2036739E-02) number of electron 559.9999989 magnetization augmentation part 34.6330889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 2.2184 1.0337 1.0337 free energy = -0.661883861781E+03 energy without entropy= -0.661883861781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6208525E-04 (-0.3691777E-03) number of electron 559.9999989 magnetization augmentation part 34.6315017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3598 2.3915 1.1056 1.1056 0.8366 free energy = -0.661883799696E+03 energy without entropy= -0.661883799696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2667512E-04 (-0.5333749E-04) number of electron 559.9999989 magnetization augmentation part 34.6315017 magnetization free energy = -0.661883826371E+03 energy without entropy= -0.661883826371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0713 2 -38.4616 3 -38.7091 4 -38.7091 5 -38.2169 6 -39.5669 7 -38.8228 8 -38.8228 9 -42.8704 10 -42.8704 11 -45.1868 12 -45.1868 13 -45.4614 14 -44.3680 15 -43.4647 16 -43.4647 17 -97.8527 18 -97.8527 19 -97.4936 20 -97.4936 21 -99.6938 22 -99.6938 23 -99.0189 24 -99.0189 25 -97.1235 26 -96.5261 27 -96.7485 28 -96.7485 29 -98.4363 30 -98.3983 31 -96.6618 32 -96.6618 33 -77.4719 34 -77.4719 35 -77.2841 36 -77.2841 37 -77.7110 38 -77.7110 39 -77.1840 40 -77.1840 41 -77.0347 42 -77.0347 43 -76.9355 44 -76.9355 45 -77.8141 46 -77.8141 47 -77.0530 48 -77.0530 49 -76.3699 50 -80.0368 51 -78.6643 52 -78.6643 53 -76.4113 54 -76.4113 55 -78.5947 56 -78.5947 57 -78.4204 58 -78.4204 59 -78.5847 60 -78.9282 61 -78.9282 62 -79.0846 63 -79.0846 64 -79.5168 65 -79.5168 66 -79.5343 67 -79.5343 68 -78.8135 69 -78.8135 70 -78.4495 71 -78.4495 72 -79.2637 73 -79.2637 74 -78.4547 75 -78.4547 76 -80.1497 77 -76.6072 78 -79.2963 79 -79.2963 80 -77.4149 81 -77.4149 82 -80.7828 83 -80.7828 84 -79.3378 85 -79.3378 86 -78.2618 87 -40.6292 88 -40.6181 89 -42.2452 90 -44.0071 91 -41.8453 92 -41.8453 93 -42.0277 94 -42.0277 95 -40.3354 96 -40.3354 97 -40.3512 98 -40.3512 99 -42.2447 100 -42.2447 101 -41.3038 102 -41.3038 103 -42.0408 104 -42.0408 105 -41.0352 106 -41.0352 107 -41.9081 108 -42.0523 109 -43.1536 110 -44.2238 111 -40.6153 112 -40.4682 113 -41.8892 114 -41.8892 115 -43.1786 116 -43.1786 117 -41.2305 118 -41.2305 119 -41.6023 120 -41.6023 121 -44.0949 122 -44.0949 123 -44.0901 124 -44.0901 125 -43.1340 126 -43.1340 127 -42.6465 128 -42.6465 129 -42.4282 130 -42.1276 E-fermi : -2.6443 XC(G=0): -4.2107 alpha+bet : -3.3226 Fermi energy: -2.6443293108 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2975 2.00000 2 -31.8047 2.00000 3 -31.5738 2.00000 4 -31.5737 2.00000 5 -31.4452 2.00000 6 -31.4448 2.00000 7 -31.1880 2.00000 8 -30.9554 2.00000 9 -28.1727 2.00000 10 -28.1628 2.00000 11 -27.3739 2.00000 12 -27.3617 2.00000 13 -26.2826 2.00000 14 -26.2814 2.00000 15 -25.8931 2.00000 16 -25.8923 2.00000 17 -25.3822 2.00000 18 -25.3702 2.00000 19 -24.8086 2.00000 20 -24.5667 2.00000 21 -24.1869 2.00000 22 -24.1865 2.00000 23 -24.1075 2.00000 24 -24.0930 2.00000 25 -24.0275 2.00000 26 -23.9734 2.00000 27 -23.8399 2.00000 28 -23.8375 2.00000 29 -23.6889 2.00000 30 -23.6881 2.00000 31 -23.4084 2.00000 32 -23.3946 2.00000 33 -23.2308 2.00000 34 -23.2289 2.00000 35 -23.1892 2.00000 36 -23.1858 2.00000 37 -23.1685 2.00000 38 -23.1644 2.00000 39 -23.1341 2.00000 40 -23.0428 2.00000 41 -23.0163 2.00000 42 -23.0042 2.00000 43 -23.0017 2.00000 44 -22.9389 2.00000 45 -22.2935 2.00000 46 -22.2912 2.00000 47 -22.1467 2.00000 48 -22.1392 2.00000 49 -22.0843 2.00000 50 -22.0800 2.00000 51 -21.9155 2.00000 52 -21.9140 2.00000 53 -21.7645 2.00000 54 -21.7633 2.00000 55 -21.6924 2.00000 56 -21.6819 2.00000 57 -21.5929 2.00000 58 -21.5927 2.00000 59 -21.2522 2.00000 60 -21.1719 2.00000 61 -21.0990 2.00000 62 -21.0839 2.00000 63 -18.1196 2.00000 64 -18.0070 2.00000 65 -16.7430 2.00000 66 -16.5948 2.00000 67 -16.5510 2.00000 68 -16.4268 2.00000 69 -16.3132 2.00000 70 -16.0660 2.00000 71 -15.8648 2.00000 72 -15.7257 2.00000 73 -15.6928 2.00000 74 -15.3683 2.00000 75 -15.2985 2.00000 76 -15.2139 2.00000 77 -15.1702 2.00000 78 -15.1686 2.00000 79 -15.1355 2.00000 80 -15.1219 2.00000 81 -15.0234 2.00000 82 -15.0169 2.00000 83 -15.0161 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-.893E+02 0.616E-14 0.868E+02 0.810E+01 0.000E+00 -.140E+01 -.124E-02 -.122E-12 0.209E-02 ----------------------------------------------------------------------------------------------- 0.997E+01 0.528E-10 0.110E+03 0.540E-12 0.934E-13 -.243E-11 -.101E+02 0.000E+00 -.112E+03 -.372E-01 0.201E-11 0.197E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.87000 8.02780 4.01829 0.234285 0.000000 0.069499 4.70969 8.02780 6.35758 0.001825 0.000000 0.045452 5.62355 13.23996 5.86523 -0.135598 -0.253100 0.190211 5.62355 2.81564 5.86523 -0.135598 0.253100 0.190211 0.64822 0.00000 7.04782 0.011414 0.000000 0.249913 3.24394 0.00000 3.84738 0.083269 0.000000 -0.129681 2.89645 4.89329 4.37025 0.097193 0.180423 0.049813 2.89645 11.16231 4.37025 0.097193 -0.180423 0.049813 8.97253 12.04307 5.15781 -0.070100 -0.033706 -0.229106 8.97253 4.01253 5.15781 -0.070100 0.033706 -0.229106 2.03603 3.93168 1.20619 -0.156223 -0.140881 -0.017362 2.03603 12.12392 1.20619 -0.156223 0.140881 -0.017362 0.56992 8.02780 1.04649 0.143742 0.000000 0.063456 5.66492 0.00000 1.41952 0.046380 0.000000 -0.232761 6.25786 12.16536 9.20568 0.138338 -0.410097 0.036382 6.25786 3.89024 9.20568 0.138338 0.410097 0.036382 8.40568 13.32275 7.93420 0.252488 0.261122 0.145348 8.40568 2.73285 7.93420 0.252488 -0.261122 0.145348 3.84507 10.82409 7.94296 -0.529955 0.244870 -0.136538 3.84507 5.23151 7.94296 -0.529955 -0.244870 -0.136538 9.47411 5.41580 2.06980 0.162887 -0.141584 -0.514366 9.47411 10.63980 2.06980 0.162887 0.141584 -0.514366 4.71781 2.67305 1.82586 -0.036574 -0.093455 -0.337371 4.71781 13.38255 1.82586 -0.036574 0.093455 -0.337371 1.34356 8.02780 5.09903 -0.024084 0.000000 -0.024321 7.80033 8.02780 7.31544 -0.066454 0.000000 -0.174378 2.66486 14.01080 6.02386 0.069704 0.118983 -0.001114 2.66486 2.04480 6.02386 0.069704 -0.118983 -0.001114 6.49613 0.00000 3.68750 -0.141030 0.000000 0.316162 0.35529 0.00000 2.40385 0.600669 0.000000 0.489206 5.52210 6.19372 3.57402 0.187234 -0.168535 0.009107 5.52210 9.86188 3.57402 0.187234 0.168535 0.009107 4.46551 12.08127 8.54394 0.021694 0.115884 0.053625 4.46551 3.97433 8.54394 0.021694 -0.115884 0.053625 8.57349 11.90494 8.30340 0.013530 -0.008985 -0.099146 8.57349 4.15066 8.30340 0.013530 0.008985 -0.099146 6.92454 13.62214 8.19326 0.345999 0.634298 -0.024807 6.92454 2.43346 8.19326 0.345999 -0.634298 -0.024807 9.26837 14.23795 8.66624 -0.196546 -0.008952 0.136272 9.26837 1.81765 8.66624 -0.196546 0.008952 0.136272 4.39959 9.65268 8.65517 0.023728 -0.356953 0.063875 4.39959 6.40292 8.65517 0.023728 0.356953 0.063875 2.37890 10.92092 8.06992 0.348389 0.025956 0.070233 2.37890 5.13468 8.06992 0.348389 -0.025956 0.070233 8.61145 13.55590 6.44372 -0.062352 -0.283762 -0.135845 8.61145 2.49970 6.44372 -0.062352 0.283762 -0.135845 4.27201 10.77143 6.50968 0.010414 0.083481 -0.067305 4.27201 5.28417 6.50968 0.010414 -0.083481 -0.067305 1.28432 8.02780 9.42961 -0.028412 0.000000 0.579025 2.41533 8.02780 0.43295 0.021585 0.000000 -0.129046 7.49036 10.74445 5.70474 -0.184871 0.050794 0.050513 7.49036 5.31115 5.70474 -0.184871 -0.050794 0.050513 2.58081 14.29475 9.57712 -0.339581 0.001865 -0.132659 2.58081 1.76085 9.57712 -0.339581 -0.001865 -0.132659 6.74004 10.28816 9.59507 -0.304436 -0.053191 0.059231 6.74004 5.76744 9.59507 -0.304436 0.053191 0.059231 0.78969 10.95217 6.05032 -0.143114 -0.075266 -0.020847 0.78969 5.10343 6.05032 -0.143114 0.075266 -0.020847 3.19065 8.02780 2.80587 -0.071718 0.000000 -0.127415 3.96155 3.75475 1.09067 -0.177734 0.084985 0.145292 3.96155 12.30085 1.09067 -0.177734 -0.084985 0.145292 9.19534 4.15602 1.36362 0.130548 -0.122298 0.241677 9.19534 11.89958 1.36362 0.130548 0.122298 0.241677 1.39235 5.63932 1.90934 0.250924 0.099149 0.132847 1.39235 10.41628 1.90934 0.250924 -0.099149 0.132847 8.86065 6.59352 1.35148 0.087044 0.211585 0.046449 8.86065 9.46208 1.35148 0.087044 -0.211585 0.046449 4.20978 1.34534 1.22230 -0.038946 0.023066 0.213028 4.20978 14.71026 1.22230 -0.038946 -0.023066 0.213028 6.16600 2.69927 1.57293 -0.352485 0.232828 0.048744 6.16600 13.35633 1.57293 -0.352485 -0.232828 0.048744 9.12084 5.46970 3.48148 -0.135665 -0.155038 0.044333 9.12084 10.58590 3.48148 -0.135665 0.155038 0.044333 4.33869 2.70678 3.24797 -0.032369 -0.010868 0.043332 4.33869 13.34882 3.24797 -0.032369 0.010868 0.043332 7.59399 0.00000 0.96855 -0.081708 0.000000 -0.109254 5.77590 0.00000 10.10907 -0.086818 0.000000 0.015669 0.84840 2.89127 3.97402 -0.001162 0.157628 -0.201490 0.84840 13.16433 3.97402 -0.001162 -0.157628 -0.201490 5.76033 6.01487 0.22089 -0.018028 0.167553 0.064701 5.76033 10.04073 0.22089 -0.018028 -0.167553 0.064701 1.46115 2.16143 0.51432 -0.006601 -0.228980 0.120349 1.46115 13.89417 0.51432 -0.006601 0.228980 0.120349 7.63646 3.04986 3.86353 -0.016123 -0.048502 -0.065948 7.63646 13.00574 3.86353 -0.016123 0.048502 -0.065948 5.54971 0.00000 6.70131 -0.108541 0.000000 0.032866 1.73044 8.02780 8.57586 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0.115272 0.104988 -0.041201 2.55701 8.02780 3.58295 -0.047444 0.000000 -0.099741 4.10037 8.02780 3.18556 0.051920 0.000000 -0.290009 8.09329 0.00000 1.84525 -0.087798 0.000000 -0.512668 8.31724 0.00000 0.31992 -0.429710 0.000000 -0.214844 6.36554 0.00000 9.33371 -0.151579 0.000000 -0.076397 4.86478 0.00000 9.75196 0.091755 0.000000 0.076947 1.48876 2.49710 4.67588 0.109322 0.035754 0.069270 1.48876 13.55850 4.67588 0.109322 -0.035754 0.069270 0.43404 2.11604 3.54427 -0.090963 0.005886 -0.030303 0.43404 13.93956 3.54427 -0.090963 -0.005886 -0.030303 5.53364 6.05811 1.17359 -0.035769 -0.105763 0.038118 5.53364 9.99749 1.17359 -0.035769 0.105763 0.038118 6.71975 6.17009 0.24087 0.056396 0.021986 -0.079099 6.71975 9.88551 0.24087 0.056396 -0.021986 -0.079099 0.66456 1.76694 0.94753 0.192879 0.049420 -0.035612 0.66456 14.28866 0.94753 0.192879 -0.049420 -0.035612 2.16918 1.48433 0.63671 0.182772 0.210717 -0.046145 2.16918 14.57127 0.63671 0.182772 -0.210717 -0.046145 7.44318 2.09385 3.93488 0.053987 -0.165692 -0.015651 7.44318 13.96175 3.93488 0.053987 0.165692 -0.015651 7.34757 3.26975 2.94702 -0.147470 0.053177 0.018607 7.34757 12.78585 2.94702 -0.147470 -0.053177 0.018607 5.71031 0.00000 5.73704 -0.085238 0.000000 -0.042436 4.57960 0.00000 6.82841 -0.001701 0.000000 -0.024588 ----------------------------------------------------------------------------------- total drift: -0.120420 0.000000 -0.019045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.2547444253 eV energy without entropy= -671.2547444253 energy(sigma->0) = -671.25474443 d Force = 0.2070042E+00[ 0.834E-01, 0.331E+00] d Energy = 0.2048735E+00 0.213E-02 d Force = 0.7509582E+02[ 0.757E+02, 0.745E+02] d Ewald = 0.7509366E+02 0.216E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.204874 1 .order -0.207004 -0.330573 -0.083436 (g-gl).g = 0.653E+00 g.g = 0.987E+00 gl.gl = 0.112E+01 g(Force) = 0.987E+00 g(Stress)= 0.000E+00 ortho = 0.651E-01 gamma = 0.58255 trial = 0.32249 opt step = 0.43963 (harmonic = 0.43137) maximal distance =0.07223898 next E = -671.269795 (d E = -0.21992) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4811475E-02 (-0.1163496E+01) number of electron 559.9999985 magnetization augmentation part 34.6401155 magnetization free energy = -0.661878988221E+03 energy without entropy= -0.661878988221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2488670E-01 (-0.2844794E-01) number of electron 559.9999985 magnetization augmentation part 34.6391110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1066 1.1066 free energy = -0.661903874923E+03 energy without entropy= -0.661903874923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2030844E-02 (-0.7669882E-03) number of electron 559.9999985 magnetization augmentation part 34.6392167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 1.0633 1.7639 free energy = -0.661901844079E+03 energy without entropy= -0.661901844079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4927527E-03 (-0.2838022E-03) number of electron 559.9999985 magnetization augmentation part 34.6395936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 2.3109 1.0415 1.0415 free energy = -0.661901351326E+03 energy without entropy= -0.661901351326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5562329E-04 (-0.6320852E-04) number of electron 559.9999985 magnetization augmentation part 34.6395936 magnetization free energy = -0.661901406949E+03 energy without entropy= -0.661901406949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0894 2 -38.5103 3 -38.7197 4 -38.7197 5 -38.2064 6 -39.5589 7 -38.8325 8 -38.8325 9 -42.8869 10 -42.8869 11 -45.1621 12 -45.1621 13 -45.4538 14 -44.3180 15 -43.4998 16 -43.4998 17 -97.8618 18 -97.8618 19 -97.5188 20 -97.5188 21 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14.29080 0.94650 0.142395 -0.020684 -0.015926 2.17104 1.48405 0.63213 0.187641 0.204331 -0.044204 2.17104 14.57155 0.63213 0.187641 -0.204331 -0.044204 7.44270 2.09354 3.93357 0.050395 -0.187009 -0.017837 7.44270 13.96206 3.93357 0.050395 0.187009 -0.017837 7.34617 3.27060 2.94660 -0.148995 0.043927 0.015800 7.34617 12.78500 2.94660 -0.148995 -0.043927 0.015800 5.70787 0.00000 5.73675 -0.091063 0.000000 -0.009935 4.57847 0.00000 6.83061 0.059419 0.000000 -0.033242 ----------------------------------------------------------------------------------- total drift: -0.197354 0.000000 -0.067473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.2687439556 eV energy without entropy= -671.2687439556 energy(sigma->0) = -671.26874396 d Force = 0.1405228E-01[-0.220E-02, 0.303E-01] d Energy = 0.1399953E-01 0.527E-04 d Force = 0.2756379E+02[ 0.276E+02, 0.275E+02] d Ewald = 0.2756369E+02 0.997E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1648140E-01 (-0.1103480E+02) number of electron 559.9999928 magnetization augmentation part 34.6557860 magnetization free energy = -0.661917832722E+03 energy without entropy= -0.661917832722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2235881E+00 (-0.2485294E+00) number of electron 559.9999928 magnetization augmentation part 34.6664768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9247 0.9247 free energy = -0.662141420803E+03 energy without entropy= -0.662141420803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1321844E-01 (-0.5850677E-02) number of electron 559.9999928 magnetization augmentation part 34.6538661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 1.0436 1.6862 free energy = -0.662128202367E+03 energy without entropy= -0.662128202367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4946820E-02 (-0.3153093E-02) number of electron 559.9999927 magnetization augmentation part 34.6490142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 2.1161 0.9604 0.9604 free energy = -0.662123255547E+03 energy without entropy= -0.662123255547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2895952E-03 (-0.5845022E-03) number of electron 559.9999927 magnetization augmentation part 34.6488846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 2.3047 1.0476 1.0476 0.8330 free energy = -0.662123545142E+03 energy without entropy= -0.662123545142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1127934E-03 (-0.1191072E-03) number of electron 559.9999927 magnetization augmentation part 34.6493776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 2.4009 0.9891 0.9891 1.0883 1.0883 free energy = -0.662123657936E+03 energy without entropy= -0.662123657936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.8425883E-04 (-0.1203388E-04) number of electron 559.9999927 magnetization augmentation part 34.6493776 magnetization free energy = -0.662123742194E+03 energy without entropy= -0.662123742194E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0666 2 -38.5237 3 -38.7084 4 -38.7084 5 -38.1989 6 -39.5224 7 -38.8224 8 -38.8224 9 -42.8788 10 -42.8788 11 -45.1474 12 -45.1474 13 -45.4404 14 -44.2778 15 -43.5392 16 -43.5392 17 -97.8566 18 -97.8566 19 -97.5342 20 -97.5342 21 -99.7010 22 -99.7010 23 -98.9332 24 -98.9332 25 -97.1589 26 -96.5858 27 -96.7491 28 -96.7491 29 -98.4495 30 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-.329E-12 -.855E+02 -.889E+02 -.344E-14 0.870E+02 0.805E+01 0.000E+00 -.144E+01 -.271E-02 -.103E-12 0.240E-02 ----------------------------------------------------------------------------------------------- 0.489E+01 0.404E-10 0.114E+03 0.583E-12 -.569E-12 0.429E-11 -.508E+01 0.000E+00 -.115E+03 -.103E+00 0.669E-12 0.703E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.87128 8.02780 4.02206 0.214549 0.000000 0.050185 4.71382 8.02780 6.35948 0.002258 0.000000 0.029651 5.61532 13.23614 5.86454 -0.101418 -0.223567 0.177582 5.61532 2.81946 5.86454 -0.101418 0.223567 0.177582 0.67593 0.00000 7.09890 0.044997 0.000000 0.220142 3.22441 0.00000 3.83821 0.128816 0.000000 -0.131711 2.90346 4.90155 4.37991 0.103404 0.159267 0.026974 2.90346 11.15405 4.37991 0.103404 -0.159267 0.026974 8.96804 12.04006 5.14112 -0.033820 -0.042029 -0.140431 8.96804 4.01554 5.14112 -0.033820 0.042029 -0.140431 2.01238 3.91905 1.23179 -0.177866 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1.30889 4.98538 6.90867 0.079454 0.039032 -0.031995 2.56734 8.02780 3.56797 0.053852 0.000000 -0.172043 4.11895 8.02780 3.17221 0.052009 0.000000 -0.258691 8.16280 0.00000 1.81840 -0.297528 0.000000 -0.652111 8.33065 0.00000 0.29497 -0.374611 0.000000 -0.393555 6.35355 0.00000 9.38138 -0.129459 0.000000 -0.109626 4.84398 0.00000 9.75176 -0.114948 0.000000 0.010882 1.48875 2.50165 4.66460 0.016199 0.083911 -0.039175 1.48875 13.55395 4.66460 0.016199 -0.083911 -0.039175 0.42012 2.12714 3.53118 -0.022905 0.089055 0.039266 0.42012 13.92846 3.53118 -0.022905 -0.089055 0.039266 5.51643 6.06345 1.16072 0.025249 -0.094240 0.109878 5.51643 9.99215 1.16072 0.025249 0.094240 0.109878 6.69814 6.17139 0.20801 0.093260 0.035748 -0.009334 6.69814 9.88421 0.20801 0.093260 -0.035748 -0.009334 0.67762 1.75918 0.94339 -0.106128 -0.160498 0.118137 0.67762 14.29642 0.94339 -0.106128 0.160498 0.118137 2.17930 1.48665 0.61868 0.257149 0.081891 -0.010570 2.17930 14.56895 0.61868 0.257149 -0.081891 -0.010570 7.44221 2.08959 3.92963 0.050819 -0.133847 -0.032737 7.44221 13.96601 3.92963 0.050819 0.133847 -0.032737 7.33982 3.27369 2.94570 -0.149941 0.021884 0.035801 7.33982 12.78191 2.94570 -0.149941 -0.021884 0.035801 5.69961 0.00000 5.73579 -0.112020 0.000000 0.098897 4.57631 0.00000 6.83618 0.063025 0.000000 -0.036749 ----------------------------------------------------------------------------------- total drift: -0.292309 0.000000 -0.118988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.4832643481 eV energy without entropy= -671.4832643481 energy(sigma->0) = -671.48326435 d Force = 0.2130911E+00[ 0.137E+00, 0.289E+00] d Energy = 0.2145204E+00-0.143E-02 d Force = 0.1000919E+03[ 0.101E+03, 0.989E+02] d Ewald = 0.1000923E+03-0.361E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.214520 1 .order -0.213091 -0.288976 -0.137206 (g-gl).g = 0.938E+00 g.g = 0.863E+00 gl.gl = 0.987E+00 g(Force) = 0.863E+00 g(Stress)= 0.000E+00 ortho =-0.188E-01 gamma = 0.94976 trial = 0.34197 opt step = 0.62229 (harmonic = 0.65112) maximal distance =0.09145746 next E = -671.540289 (d E = -0.27155) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6667850E-01 (-0.7421537E+01) number of electron 559.9999923 magnetization augmentation part 34.6594901 magnetization free energy = -0.662056979436E+03 energy without entropy= -0.662056979436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1492701E+00 (-0.1663535E+00) number of electron 559.9999923 magnetization augmentation part 34.6675428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9204 0.9204 free energy = -0.662206249513E+03 energy without entropy= -0.662206249513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8900790E-02 (-0.3911030E-02) number of electron 559.9999923 magnetization augmentation part 34.6589527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 1.0459 1.7083 free energy = -0.662197348723E+03 energy without entropy= -0.662197348723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3477411E-02 (-0.2204404E-02) number of electron 559.9999923 magnetization augmentation part 34.6554667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.1196 0.9555 0.9555 free energy = -0.662193871312E+03 energy without entropy= -0.662193871312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2150795E-03 (-0.4110983E-03) number of electron 559.9999923 magnetization augmentation part 34.6553618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 2.3168 1.0445 1.0445 0.8326 free energy = -0.662194086391E+03 energy without entropy= -0.662194086391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.9360503E-04 (-0.9012519E-04) number of electron 559.9999923 magnetization augmentation part 34.6553618 magnetization free energy = -0.662194179996E+03 energy without entropy= -0.662194179996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0440 2 -38.5272 3 -38.6966 4 -38.6966 5 -38.1960 6 -39.4933 7 -38.8121 8 -38.8121 9 -42.8714 10 -42.8714 11 -45.1367 12 -45.1367 13 -45.4317 14 -44.2471 15 -43.5654 16 -43.5654 17 -97.8535 18 -97.8535 19 -97.5421 20 -97.5421 21 -99.7117 22 -99.7117 23 -98.8880 24 -98.8880 25 -97.1673 26 -96.5978 27 -96.7500 28 -96.7500 29 -98.4612 30 -98.4637 31 -96.6395 32 -96.6395 33 -77.5092 34 -77.5092 35 -77.4018 36 -77.4018 37 -77.5702 38 -77.5702 39 -77.2769 40 -77.2769 41 -77.0553 42 -77.0553 43 -77.0261 44 -77.0261 45 -77.7503 46 -77.7503 47 -77.1352 48 -77.1352 49 -76.4282 50 -79.9995 51 -78.6687 52 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-.961E+00 0.000E+00 -.116E+03 -.188E+00 0.311E-11 0.584E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.87286 8.02780 4.02456 0.196377 0.000000 0.041469 4.71629 8.02780 6.36073 0.002115 0.000000 0.030504 5.60990 13.23296 5.86479 -0.077221 -0.212468 0.169570 5.60990 2.82264 5.86479 -0.077221 0.212468 0.169570 0.69268 0.00000 7.13058 0.066524 0.000000 0.205865 3.21301 0.00000 3.83219 0.146287 0.000000 -0.131062 2.90804 4.90716 4.38590 0.099067 0.143115 0.007385 2.90804 11.14844 4.38590 0.099067 -0.143115 0.007385 8.96514 12.03817 5.13033 -0.027003 -0.053204 -0.092848 8.96514 4.01743 5.13033 -0.027003 0.053204 -0.092848 1.99749 3.91096 1.24715 -0.172555 -0.064023 0.061431 1.99749 12.14464 1.24715 -0.172555 0.064023 0.061431 0.62029 8.02780 1.05964 0.191465 0.000000 0.078441 5.72967 0.00000 1.46660 -0.259245 0.000000 -0.687848 6.29540 12.15135 9.19950 0.214655 0.169408 -0.363336 6.29540 3.90425 9.19950 0.214655 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4.57453 0.00000 6.84074 0.064446 0.000000 -0.040236 ----------------------------------------------------------------------------------- total drift: -0.137298 0.000000 -0.115135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.5480424653 eV energy without entropy= -671.5480424653 energy(sigma->0) = -671.54804247 d Force = 0.6359460E-01[ 0.147E-01, 0.112E+00] d Energy = 0.6477812E-01-0.118E-02 d Force = 0.8389867E+02[ 0.847E+02, 0.831E+02] d Ewald = 0.8389924E+02-0.567E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4225895E-01 (-0.7858863E+01) number of electron 559.9999963 magnetization augmentation part 34.6076945 magnetization free energy = -0.662236345346E+03 energy without entropy= -0.662236345346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1694461E+00 (-0.1965876E+00) number of electron 559.9999964 magnetization augmentation part 34.6406114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 0.9353 free energy = -0.662405791482E+03 energy without entropy= -0.662405791482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1131832E-01 (-0.4555842E-02) number of electron 559.9999964 magnetization augmentation part 34.6221861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 1.0732 1.8884 free energy = -0.662394473159E+03 energy without entropy= -0.662394473159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3926321E-02 (-0.2974022E-02) number of electron 559.9999963 magnetization augmentation part 34.6076062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.2412 1.0210 1.0210 free energy = -0.662390546838E+03 energy without entropy= -0.662390546838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1420364E-03 (-0.5705619E-03) number of electron 559.9999963 magnetization augmentation part 34.6126182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.5083 0.8332 1.1112 1.1112 free energy = -0.662390688875E+03 energy without entropy= -0.662390688875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1837864E-03 (-0.1358606E-03) number of electron 559.9999963 magnetization augmentation part 34.6146493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 2.5388 1.0854 1.0854 1.0398 1.0398 free energy = -0.662390872661E+03 energy without entropy= -0.662390872661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.9787684E-04 (-0.1815031E-04) number of electron 559.9999963 magnetization augmentation part 34.6146493 magnetization free energy = -0.662390970538E+03 energy without entropy= -0.662390970538E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0370 2 -38.5058 3 -38.7252 4 -38.7252 5 -38.1830 6 -39.4603 7 -38.8186 8 -38.8186 9 -42.9200 10 -42.9200 11 -45.1064 12 -45.1064 13 -45.3919 14 -44.2377 15 -43.6035 16 -43.6035 17 -97.8812 18 -97.8812 19 -97.5530 20 -97.5530 21 -99.7465 22 -99.7465 23 -98.8941 24 -98.8941 25 -97.1849 26 -96.5622 27 -96.7510 28 -96.7510 29 -98.4611 30 -98.4778 31 -96.6578 32 -96.6578 33 -77.5475 34 -77.5475 35 -77.3464 36 -77.3464 37 -77.6624 38 -77.6624 39 -77.2342 40 -77.2342 41 -76.9603 42 -76.9603 43 -77.1225 44 -77.1225 45 -77.8382 46 -77.8382 47 -77.1175 48 -77.1175 49 -76.4276 50 -80.0010 51 -78.6733 52 -78.6733 53 -76.5206 54 -76.5206 55 -78.6842 56 -78.6842 57 -78.4857 58 -78.4857 59 -78.6610 60 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No. band energies occupation 1 -32.1931 2.00000 2 -31.7717 2.00000 3 -31.5714 2.00000 4 -31.5713 2.00000 5 -31.4594 2.00000 6 -31.4590 2.00000 7 -31.2326 2.00000 8 -30.9224 2.00000 9 -28.2084 2.00000 10 -28.1970 2.00000 11 -27.3291 2.00000 12 -27.3146 2.00000 13 -26.2805 2.00000 14 -26.2792 2.00000 15 -25.9414 2.00000 16 -25.9406 2.00000 17 -25.4146 2.00000 18 -25.4024 2.00000 19 -24.8466 2.00000 20 -24.4693 2.00000 21 -24.2255 2.00000 22 -24.1877 2.00000 23 -24.1701 2.00000 24 -24.1594 2.00000 25 -24.0414 2.00000 26 -24.0133 2.00000 27 -23.8052 2.00000 28 -23.8034 2.00000 29 -23.7241 2.00000 30 -23.7161 2.00000 31 -23.3612 2.00000 32 -23.3396 2.00000 33 -23.2754 2.00000 34 -23.2728 2.00000 35 -23.2676 2.00000 36 -23.2640 2.00000 37 -23.1648 2.00000 38 -23.0835 2.00000 39 -23.0811 2.00000 40 -23.0370 2.00000 41 -23.0193 2.00000 42 -23.0118 2.00000 43 -22.9882 2.00000 44 -22.9150 2.00000 45 -22.2321 2.00000 46 -22.2300 2.00000 47 -22.1537 2.00000 48 -22.1503 2.00000 49 -22.1173 2.00000 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----------------------------------------------------------------------------------- total drift: 0.063142 0.000000 -0.164266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.7462788131 eV energy without entropy= -671.7462788131 energy(sigma->0) = -671.74627881 d Force = 0.1983224E+00[ 0.102E+00, 0.295E+00] d Energy = 0.1982363E+00 0.860E-04 d Force = 0.1267889E+03[ 0.127E+03, 0.126E+03] d Ewald = 0.1267920E+03-0.308E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.198236 1 .order -0.198322 -0.294940 -0.101705 (g-gl).g = 0.552E+00 g.g = 0.707E+00 gl.gl = 0.863E+00 g(Force) = 0.707E+00 g(Stress)= 0.000E+00 ortho = 0.525E-01 gamma = 0.63982 trial = 0.39803 opt step = 0.60753 (harmonic = 0.60753) maximal distance =0.04996442 next E = -671.773130 (d E = -0.22509) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1669822E-01 (-0.2178393E+01) number of electron 559.9999989 magnetization augmentation part 34.5869099 magnetization free energy = -0.662374174442E+03 energy without entropy= -0.662374174442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4621338E-01 (-0.5362545E-01) number of electron 559.9999989 magnetization augmentation part 34.6025962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.662420387821E+03 energy without entropy= -0.662420387821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3161283E-02 (-0.1255348E-02) number of electron 559.9999989 magnetization augmentation part 34.5950408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 1.0593 1.9020 free energy = -0.662417226538E+03 energy without entropy= -0.662417226538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9568156E-03 (-0.7878217E-03) number of electron 559.9999989 magnetization augmentation part 34.5885504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 2.2299 1.0022 1.0022 free energy = -0.662416269722E+03 energy without entropy= -0.662416269722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8951639E-04 (-0.1488314E-03) number of electron 559.9999989 magnetization augmentation part 34.5908833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.4603 0.8346 1.1015 1.1015 free energy = -0.662416359238E+03 energy without entropy= -0.662416359238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8505182E-04 (-0.3438655E-04) number of electron 559.9999989 magnetization augmentation part 34.5908833 magnetization free energy = -0.662416444290E+03 energy without entropy= -0.662416444290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0351 2 -38.4936 3 -38.7441 4 -38.7441 5 -38.1770 6 -39.4454 7 -38.8243 8 -38.8243 9 -42.9484 10 -42.9484 11 -45.0915 12 -45.0915 13 -45.3724 14 -44.2380 15 -43.6225 16 -43.6225 17 -97.8982 18 -97.8982 19 -97.5586 20 -97.5586 21 -99.7665 22 -99.7665 23 -98.8993 24 -98.8993 25 -97.1953 26 -96.5430 27 -96.7543 28 -96.7543 29 -98.4659 30 -98.4872 31 -96.6689 32 -96.6689 33 -77.5709 34 -77.5709 35 -77.3155 36 -77.3155 37 -77.7142 38 -77.7142 39 -77.2162 40 -77.2162 41 -76.9114 42 -76.9114 43 -77.1654 44 -77.1654 45 -77.8861 46 -77.8861 47 -77.1102 48 -77.1102 49 -76.4242 50 -80.0018 51 -78.6765 52 -78.6765 53 -76.5313 54 -76.5313 55 -78.6766 56 -78.6766 57 -78.4987 58 -78.4987 59 -78.6766 60 -78.8288 61 -78.8288 62 -79.2610 63 -79.2610 64 -79.5516 65 -79.5516 66 -79.5829 67 -79.5829 68 -78.7224 69 -78.7224 70 -78.3343 71 -78.3343 72 -79.2341 73 -79.2341 74 -78.2854 75 -78.2854 76 -80.2082 77 -76.5494 78 -79.3436 79 -79.3436 80 -77.4236 81 -77.4236 82 -80.7685 83 -80.7685 84 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9.69468 0.513566 -0.179286 -0.092269 1.64992 1.67355 9.69468 0.513566 0.179286 -0.092269 7.51905 9.95682 9.20392 -0.323148 -0.038802 0.166586 7.51905 6.09878 9.20392 -0.323148 0.038802 0.166586 5.91053 9.78629 9.25433 -0.334377 -0.236725 0.013737 5.91053 6.26931 9.25433 -0.334377 0.236725 0.013737 0.70128 9.96152 5.93015 0.037044 -0.028311 -0.051358 0.70128 6.09408 5.93015 0.037044 0.028311 -0.051358 1.32052 11.05222 6.89081 -0.028644 0.077057 -0.001231 1.32052 5.00338 6.89081 -0.028644 -0.077057 -0.001231 2.58511 8.02780 3.53939 0.019430 0.000000 -0.047325 4.14719 8.02780 3.14345 -0.245290 0.000000 -0.306398 8.24939 0.00000 1.75481 -0.051910 0.000000 0.052938 8.33659 0.00000 0.24190 -0.566631 0.000000 -0.297284 6.33094 0.00000 9.44619 -0.043953 0.000000 -0.151860 4.80738 0.00000 9.75090 0.276134 0.000000 0.268711 1.48810 2.51205 4.64545 -0.036799 0.087671 -0.124008 1.48810 13.54355 4.64545 -0.036799 -0.087671 -0.124008 0.40011 2.14760 3.51476 -0.002136 0.026806 0.045845 0.40011 13.90800 3.51476 -0.002136 -0.026806 0.045845 5.49334 6.06767 1.14718 0.151513 -0.086092 -0.098068 5.49334 9.98793 1.14718 0.151513 0.086092 -0.098068 6.67000 6.17463 0.16124 -0.210126 0.007999 0.074806 6.67000 9.88097 0.16124 -0.210126 -0.007999 0.074806 0.68818 1.73893 0.94421 0.385747 -0.019709 -0.142294 0.68818 14.31667 0.94421 0.385747 0.019709 -0.142294 2.20452 1.49141 0.59281 0.223527 0.059669 0.018434 2.20452 14.56419 0.59281 0.223527 -0.059669 0.018434 7.44271 2.07927 3.92062 0.020233 -0.092102 -0.072117 7.44271 13.97633 3.92062 0.020233 0.092102 -0.072117 7.32300 3.27980 2.94570 -0.201194 -0.018914 -0.032153 7.32300 12.77580 2.94570 -0.201194 0.018914 -0.032153 5.67962 0.00000 5.73942 -0.083097 0.000000 -0.258977 4.57397 0.00000 6.84588 -0.168893 0.000000 -0.018673 ----------------------------------------------------------------------------------- total drift: 0.025835 0.000000 -0.128226 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.7724696144 eV energy without entropy= -671.7724696144 energy(sigma->0) = -671.77246961 d Force = 0.2591467E-01[-0.170E-02, 0.535E-01] d Energy = 0.2619080E-01-0.276E-03 d Force = 0.6704977E+02[ 0.672E+02, 0.669E+02] d Ewald = 0.6705024E+02-0.477E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7670909E-01 (-0.4626125E+01) number of electron 560.0000016 magnetization augmentation part 34.5744516 magnetization free energy = -0.662493068332E+03 energy without entropy= -0.662493068332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9768022E-01 (-0.1101676E+00) number of electron 560.0000016 magnetization augmentation part 34.5929619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8839 0.8839 free energy = -0.662590748550E+03 energy without entropy= -0.662590748550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5292624E-02 (-0.2543552E-02) number of electron 560.0000016 magnetization augmentation part 34.5813181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0828 1.7670 free energy = -0.662585455926E+03 energy without entropy= -0.662585455926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2081197E-02 (-0.1665715E-02) number of electron 560.0000016 magnetization augmentation part 34.5726533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.1563 0.9971 0.9971 free energy = -0.662583374729E+03 energy without entropy= -0.662583374729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6851664E-04 (-0.3291274E-03) number of electron 560.0000016 magnetization augmentation part 34.5749244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 2.5253 1.0769 1.0769 0.8173 free energy = -0.662583443246E+03 energy without entropy= -0.662583443246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1332211E-03 (-0.6843365E-04) number of electron 560.0000016 magnetization augmentation part 34.5756979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.5423 0.9520 0.9520 1.1244 1.1244 free energy = -0.662583576467E+03 energy without entropy= -0.662583576467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.7788227E-04 (-0.7468458E-05) number of electron 560.0000016 magnetization augmentation part 34.5756979 magnetization free energy = -0.662583654349E+03 energy without entropy= -0.662583654349E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0488 2 -38.5343 3 -38.7389 4 -38.7389 5 -38.1564 6 -39.3952 7 -38.8273 8 -38.8273 9 -42.9659 10 -42.9659 11 -45.0564 12 -45.0564 13 -45.3799 14 -44.2606 15 -43.6192 16 -43.6192 17 -97.9124 18 -97.9124 19 -97.5832 20 -97.5832 21 -99.7919 22 -99.7919 23 -98.9040 24 -98.9040 25 -97.2235 26 -96.5634 27 -96.7248 28 -96.7248 29 -98.4454 30 -98.4688 31 -96.6804 32 -96.6804 33 -77.5837 34 -77.5837 35 -77.3447 36 -77.3447 37 -77.7078 38 -77.7078 39 -77.2396 40 -77.2396 41 -77.0134 42 -77.0134 43 -77.1081 44 -77.1081 45 -77.8860 46 -77.8860 47 -77.1341 48 -77.1341 49 -76.4360 50 -80.0084 51 -78.6847 52 -78.6847 53 -76.5408 54 -76.5408 55 -78.6985 56 -78.6985 57 -78.4950 58 -78.4950 59 -78.7104 60 -78.8195 61 -78.8195 62 -79.2703 63 -79.2703 64 -79.5637 65 -79.5637 66 -79.5989 67 -79.5989 68 -78.7079 69 -78.7079 70 -78.3476 71 -78.3476 72 -79.2823 73 -79.2823 74 -78.2901 75 -78.2901 76 -80.2720 77 -76.5311 78 -79.3544 79 -79.3544 80 -77.4269 81 -77.4269 82 -80.7375 83 -80.7375 84 -79.4104 85 -79.4104 86 -78.1837 87 -40.5447 88 -40.5028 89 -42.2294 90 -43.9072 91 -41.8615 92 -41.8615 93 -42.1547 94 -42.1547 95 -40.4000 96 -40.4000 97 -40.4538 98 -40.4538 99 -42.3258 100 -42.3258 101 -41.4903 102 -41.4903 103 -42.1393 104 -42.1393 105 -41.1853 106 -41.1853 107 -42.0790 108 -42.1065 109 -43.3156 110 -44.3709 111 -40.5445 112 -40.3262 113 -41.8130 114 -41.8130 115 -43.2074 116 -43.2074 117 -41.2016 118 -41.2016 119 -41.5864 120 -41.5864 121 -44.0741 122 -44.0741 123 -44.0396 124 -44.0396 125 -43.1864 126 -43.1864 127 -42.6840 128 -42.6840 129 -42.4322 130 -42.1215 E-fermi : -2.7551 XC(G=0): -4.2056 alpha+bet : -3.3226 Fermi energy: -2.7551298085 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1300 2.00000 2 -31.7837 2.00000 3 -31.5811 2.00000 4 -31.5810 2.00000 5 -31.4728 2.00000 6 -31.4724 2.00000 7 -31.2609 2.00000 8 -30.8967 2.00000 9 -28.2034 2.00000 10 -28.1917 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2.00000 61 -21.1462 2.00000 62 -21.1267 2.00000 63 -18.1661 2.00000 64 -18.1097 2.00000 65 -16.8375 2.00000 66 -16.5549 2.00000 67 -16.5156 2.00000 68 -16.4280 2.00000 69 -16.3331 2.00000 70 -16.1083 2.00000 71 -15.7003 2.00000 72 -15.5710 2.00000 73 -15.5469 2.00000 74 -15.3481 2.00000 75 -15.2902 2.00000 76 -15.2114 2.00000 77 -15.1845 2.00000 78 -15.1787 2.00000 79 -15.1480 2.00000 80 -15.1311 2.00000 81 -15.0406 2.00000 82 -15.0337 2.00000 83 -15.0283 2.00000 84 -15.0203 2.00000 85 -14.9670 2.00000 86 -14.9614 2.00000 87 -14.9403 2.00000 88 -14.9288 2.00000 89 -14.8087 2.00000 90 -14.7452 2.00000 91 -14.7300 2.00000 92 -14.4711 2.00000 93 -14.3972 2.00000 94 -14.3696 2.00000 95 -13.9508 2.00000 96 -13.7108 2.00000 97 -13.2695 2.00000 98 -13.1161 2.00000 99 -12.9639 2.00000 100 -12.8958 2.00000 101 -12.8125 2.00000 102 -12.5778 2.00000 103 -12.0931 2.00000 104 -12.0895 2.00000 105 -11.9729 2.00000 106 -11.9361 2.00000 107 -11.8175 2.00000 108 -11.8098 2.00000 109 -11.6707 2.00000 110 -11.6680 2.00000 111 -11.6262 2.00000 112 -11.4537 2.00000 113 -11.3520 2.00000 114 -11.3253 2.00000 115 -11.2949 2.00000 116 -11.1848 2.00000 117 -11.1700 2.00000 118 -11.1335 2.00000 119 -11.0443 2.00000 120 -11.0250 2.00000 121 -11.0112 2.00000 122 -10.9859 2.00000 123 -10.9565 2.00000 124 -10.7531 2.00000 125 -10.7152 2.00000 126 -10.6884 2.00000 127 -10.5524 2.00000 128 -10.3720 2.00000 129 -10.2106 2.00000 130 -10.1650 2.00000 131 -10.1144 2.00000 132 -10.0620 2.00000 133 -10.0539 2.00000 134 -9.9714 2.00000 135 -9.8830 2.00000 136 -9.8679 2.00000 137 -9.7584 2.00000 138 -9.7578 2.00000 139 -9.5372 2.00000 140 -9.5237 2.00000 141 -9.3271 2.00000 142 -9.3171 2.00000 143 -9.2592 2.00000 144 -9.2410 2.00000 145 -9.1808 2.00000 146 -9.1467 2.00000 147 -9.0428 2.00000 148 -9.0388 2.00000 149 -8.9929 2.00000 150 -8.9706 2.00000 151 -8.9292 2.00000 152 -8.8834 2.00000 153 -8.8714 2.00000 154 -8.8198 2.00000 155 -8.8160 2.00000 156 -8.7959 2.00000 157 -8.7048 2.00000 158 -8.6636 2.00000 159 -8.4863 2.00000 160 -8.4646 2.00000 161 -8.2759 2.00000 162 -8.2187 2.00000 163 -8.1089 2.00000 164 -8.0891 2.00000 165 -8.0755 2.00000 166 -8.0254 2.00000 167 -8.0170 2.00000 168 -7.9538 2.00000 169 -7.9534 2.00000 170 -7.8063 2.00000 171 -7.7985 2.00000 172 -7.7386 2.00000 173 -7.6693 2.00000 174 -7.6671 2.00000 175 -7.6068 2.00000 176 -7.5988 2.00000 177 -7.4725 2.00000 178 -7.4695 2.00000 179 -7.3330 2.00000 180 -7.2386 2.00000 181 -7.1831 2.00000 182 -7.0950 2.00000 183 -7.0242 2.00000 184 -7.0079 2.00000 185 -6.9615 2.00000 186 -6.9436 2.00000 187 -6.9412 2.00000 188 -6.8959 2.00000 189 -6.8878 2.00000 190 -6.7997 2.00000 191 -6.7789 2.00000 192 -6.5320 2.00000 193 -6.5105 2.00000 194 -6.4188 2.00000 195 -6.3963 2.00000 196 -6.3634 2.00000 197 -6.3318 2.00000 198 -6.3253 2.00000 199 -6.3229 2.00000 200 -6.2782 2.00000 201 -6.2377 2.00000 202 -6.2130 2.00000 203 -6.1713 2.00000 204 -6.1250 2.00000 205 -6.1227 2.00000 206 -6.1005 2.00000 207 -6.0693 2.00000 208 -6.0443 2.00000 209 -6.0409 2.00000 210 -6.0045 2.00000 211 -5.9805 2.00000 212 -5.9514 2.00000 213 -5.9429 2.00000 214 -5.9111 2.00000 215 -5.8762 2.00000 216 -5.8620 2.00000 217 -5.8364 2.00000 218 -5.8314 2.00000 219 -5.7812 2.00000 220 -5.7655 2.00000 221 -5.7595 2.00000 222 -5.7007 2.00000 223 -5.6733 2.00000 224 -5.6548 2.00000 225 -5.6190 2.00000 226 -5.5917 2.00000 227 -5.5655 2.00000 228 -5.5528 2.00000 229 -5.4109 2.00000 230 -5.3453 2.00000 231 -5.3397 2.00000 232 -5.3360 2.00000 233 -5.2942 2.00000 234 -5.2819 2.00000 235 -5.2524 2.00000 236 -5.2490 2.00000 237 -5.1833 2.00000 238 -5.1754 2.00000 239 -5.1129 2.00000 240 -5.0900 2.00000 241 -5.0842 2.00000 242 -5.0129 2.00000 243 -4.9421 2.00000 244 -4.9181 2.00000 245 -4.8696 2.00000 246 -4.8487 2.00000 247 -4.7764 2.00000 248 -4.7550 2.00000 249 -4.7269 2.00000 250 -4.6284 2.00000 251 -4.6018 2.00000 252 -4.5809 2.00000 253 -4.4746 2.00000 254 -4.4441 2.00000 255 -4.4271 2.00000 256 -4.4058 2.00000 257 -4.3981 2.00000 258 -4.3435 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0.030474 5.59460 13.21512 5.87421 -0.052806 -0.150959 0.130360 5.59460 2.84048 5.87421 -0.052806 0.150959 0.130360 0.73157 0.00000 7.20694 0.157443 0.000000 0.165424 3.19790 0.00000 3.81275 0.201184 0.000000 -0.099522 2.92269 4.92633 4.39854 0.065170 0.110963 -0.010874 2.92269 11.12927 4.39854 0.065170 -0.110963 -0.010874 8.95785 12.03066 5.10411 -0.000901 -0.110970 0.067484 8.95785 4.02494 5.10411 -0.000901 0.110970 0.067484 1.95719 3.89155 1.28250 -0.202505 0.020935 0.104368 1.95719 12.16405 1.28250 -0.202505 -0.020935 0.104368 0.66944 8.02780 1.07478 0.057964 0.000000 0.121244 5.76470 0.00000 1.46421 -0.354175 0.000000 -0.575910 6.33741 12.14801 9.17441 0.249411 0.132847 -0.394398 6.33741 3.90759 9.17441 0.249411 -0.132847 -0.394398 8.40486 13.35610 7.92050 0.500116 -0.256258 0.395097 8.40486 2.69950 7.92050 0.500116 0.256258 0.395097 3.85501 10.84096 7.94667 0.213301 -0.369118 -0.043074 3.85501 5.21464 7.94667 0.213301 0.369118 -0.043074 9.49416 5.44744 2.07886 0.028260 0.033306 -0.020720 9.49416 10.60816 2.07886 0.028260 -0.033306 -0.020720 4.68046 2.65894 1.81087 0.028307 0.026023 -0.042480 4.68046 13.39666 1.81087 0.028307 -0.026023 -0.042480 1.31786 8.02780 5.03350 0.081349 0.000000 -0.072831 7.79630 8.02780 7.30181 -0.068416 0.000000 -0.106227 2.65406 14.00397 5.99506 -0.026583 0.079478 -0.044331 2.65406 2.05163 5.99506 -0.026583 -0.079478 -0.044331 6.41900 0.00000 3.67936 0.200539 0.000000 0.621558 0.39115 0.00000 2.47685 0.360640 0.000000 0.323250 5.55419 6.15162 3.55052 0.147417 -0.056594 0.012155 5.55419 9.90398 3.55052 0.147417 0.056594 0.012155 4.49862 12.08875 8.55804 0.155046 -0.168790 0.051594 4.49862 3.96685 8.55804 0.155046 0.168790 0.051594 8.49503 11.90310 8.27377 -0.364231 0.472588 0.162360 8.49503 4.15250 8.27377 -0.364231 -0.472588 0.162360 6.96129 13.74857 8.18336 -0.307319 -0.104658 0.175967 6.96129 2.30703 8.18336 -0.307319 0.104658 0.175967 9.28583 14.21128 8.71062 -0.039765 -0.215432 -0.309767 9.28583 1.84432 8.71062 -0.039765 0.215432 -0.309767 4.37042 9.62518 8.64559 -0.053092 0.310585 -0.098884 4.37042 6.43042 8.64559 -0.053092 -0.310585 -0.098884 2.39947 10.95895 8.06741 -0.077148 0.132287 -0.015237 2.39947 5.09665 8.06741 -0.077148 -0.132287 -0.015237 8.64562 13.53090 6.43283 0.048906 0.075065 -0.001853 8.64562 2.52470 6.43283 0.048906 -0.075065 -0.001853 4.30483 10.78020 6.51346 -0.092641 0.114993 0.175934 4.30483 5.27540 6.51346 -0.092641 -0.114993 0.175934 1.20902 8.02780 9.48942 -0.392268 0.000000 -0.045932 2.46585 8.02780 0.38394 0.131037 0.000000 -0.178886 7.46043 10.76081 5.73744 -0.223997 0.346858 -0.301233 7.46043 5.29479 5.73744 -0.223997 -0.346858 -0.301233 2.63282 14.32163 9.57024 -0.487464 -0.011155 -0.082487 2.63282 1.73397 9.57024 -0.487464 0.011155 -0.082487 6.69290 10.26589 9.65980 0.304991 0.150298 0.074380 6.69290 5.78971 9.65980 0.304991 -0.150298 0.074380 0.76842 10.93476 6.04477 -0.032714 -0.108883 -0.071634 0.76842 5.12084 6.04477 -0.032714 0.108883 -0.071634 3.23286 8.02780 2.76280 0.150797 0.000000 -0.167977 3.87608 3.70833 1.07256 0.050151 -0.103675 0.083232 3.87608 12.34727 1.07256 0.050151 0.103675 0.083232 9.26820 4.15985 1.38679 0.264100 0.161307 -0.138723 9.26820 11.89575 1.38679 0.264100 -0.161307 -0.138723 1.41958 5.67090 2.00145 -0.040748 0.046451 0.009845 1.41958 10.38470 2.00145 -0.040748 -0.046451 0.009845 8.90411 6.64667 1.36609 0.212377 -0.490414 -0.018961 8.90411 9.40893 1.36609 0.212377 0.490414 -0.018961 4.23927 1.29118 1.25460 -0.074110 0.376546 0.016547 4.23927 14.76442 1.25460 -0.074110 -0.376546 0.016547 6.12904 2.74819 1.56602 -0.318407 0.174844 -0.049615 6.12904 13.30741 1.56602 -0.318407 -0.174844 -0.049615 9.03951 5.46245 3.46528 0.024997 -0.057880 0.024331 9.03951 10.59315 3.46528 0.024997 0.057880 0.024331 4.30991 2.71374 3.23557 -0.088208 -0.014466 0.126597 4.30991 13.34186 3.23557 -0.088208 0.014466 0.126597 7.67334 0.00000 0.93467 -0.233539 0.000000 -0.617624 5.67809 0.00000 10.19222 -0.230759 0.000000 -0.163506 0.85424 2.91811 3.91930 0.143861 0.147669 -0.063183 0.85424 13.13749 3.91930 0.143861 -0.147669 -0.063183 5.69180 6.05750 0.18075 0.025086 0.167050 0.098441 5.69180 9.99810 0.18075 0.025086 -0.167050 0.098441 1.47638 2.14193 0.49194 -0.269860 -0.331755 0.188568 1.47638 13.91367 0.49194 -0.269860 0.331755 0.188568 7.65433 3.02630 3.83527 -0.067250 -0.050822 0.040746 7.65433 13.02930 3.83527 -0.067250 0.050822 0.040746 5.53410 0.00000 6.70065 0.042527 0.000000 0.211289 1.74555 8.02780 8.67718 0.060317 0.000000 0.163740 0.28645 8.02780 9.16221 0.250682 0.000000 -0.037170 3.00406 8.02780 1.28135 0.061834 0.000000 0.000255 3.05154 8.02780 -0.39394 -0.019768 0.000000 0.272935 6.76755 10.46421 5.07455 0.047837 0.054961 0.065976 6.76755 5.59139 5.07455 0.047837 -0.054961 0.065976 7.59889 10.02447 6.37395 0.053996 -0.191799 0.255333 7.59889 6.03113 6.37395 0.053996 0.191799 0.255333 2.76556 13.43740 9.16869 -0.012445 0.196160 0.068593 2.76556 2.61820 9.16869 -0.012445 -0.196160 0.068593 1.65801 14.38125 9.70470 0.524240 -0.180250 -0.101658 1.65801 1.67435 9.70470 0.524240 0.180250 -0.101658 7.50911 9.95681 9.21112 -0.189025 -0.124527 0.098983 7.50911 6.09879 9.21112 -0.189025 0.124527 0.098983 5.90328 9.78368 9.26441 -0.303101 -0.227580 0.017401 5.90328 6.27192 9.26441 -0.303101 0.227580 0.017401 0.70104 9.95842 5.92810 0.030255 0.006928 -0.048324 0.70104 6.09718 5.92810 0.030255 -0.006928 -0.048324 1.32360 11.04794 6.88532 0.017092 0.107005 0.083197 1.32360 5.00766 6.88532 0.017092 -0.107005 0.083197 2.59098 8.02780 3.52957 0.017576 0.000000 -0.017961 4.15272 8.02780 3.13050 -0.196221 0.000000 -0.264959 8.27099 0.00000 1.73336 0.058977 0.000000 0.231072 8.33018 0.00000 0.22052 -0.474572 0.000000 -0.371252 6.32318 0.00000 9.46236 -0.089641 0.000000 -0.087817 4.79850 0.00000 9.75333 0.211322 0.000000 0.259190 1.48721 2.51668 4.63797 0.004943 0.050940 -0.088596 1.48721 13.53892 4.63797 0.004943 -0.050940 -0.088596 0.39455 2.15459 3.51113 0.013575 0.016506 0.048029 0.39455 13.90101 3.51113 0.013575 -0.016506 0.048029 5.48881 6.06741 1.14320 0.161472 -0.082562 -0.138822 5.48881 9.98819 1.14320 0.161472 0.082562 -0.138822 6.66015 6.17586 0.14900 -0.211247 0.010538 0.078267 6.66015 9.87974 0.14900 -0.211247 -0.010538 0.078267 0.69342 1.73108 0.94432 0.429849 -0.025006 -0.163126 0.69342 14.32452 0.94432 0.429849 0.025006 -0.163126 2.21595 1.49333 0.58577 0.079373 0.164329 0.014387 2.21595 14.56227 0.58577 0.079373 -0.164329 0.014387 7.44337 2.07481 3.91702 0.001084 -0.114025 -0.076366 7.44337 13.98079 3.91702 0.001084 0.114025 -0.076366 7.31516 3.28134 2.94571 -0.196885 -0.046631 -0.010864 7.31516 12.77426 2.94571 -0.196885 0.046631 -0.010864 5.67227 0.00000 5.73877 -0.081204 0.000000 -0.269505 4.57186 0.00000 6.84819 -0.212186 0.000000 -0.011250 ----------------------------------------------------------------------------------- total drift: 0.239454 0.000000 0.067376 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -671.9377480868 eV energy without entropy= -671.9377480868 energy(sigma->0) = -671.93774809 d Force = 0.1643471E+00[ 0.137E+00, 0.192E+00] d Energy = 0.1652785E+00-0.931E-03 d Force = 0.9136414E+02[ 0.917E+02, 0.910E+02] d Ewald = 0.9136507E+02-0.926E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.165278 1 .order -0.164347 -0.191819 -0.136875 (g-gl).g = 0.934E+00 g.g = 0.864E+00 gl.gl = 0.707E+00 g(Force) = 0.864E+00 g(Stress)= 0.000E+00 ortho =-0.812E-02 gamma = 1.31971 trial = 0.22473 opt step = 0.65634 (harmonic = 0.78456) maximal distance =0.07708805 next E = -672.075792 (d E = -0.30332) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1807944E+00 (-0.1704992E+02) number of electron 560.0000006 magnetization augmentation part 34.5429378 magnetization free energy = -0.662402782097E+03 energy without entropy= -0.662402782097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3709347E+00 (-0.4195128E+00) number of electron 560.0000006 magnetization augmentation part 34.5883487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8599 0.8599 free energy = -0.662773716779E+03 energy without entropy= -0.662773716779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2042655E-01 (-0.9791033E-02) number of electron 560.0000006 magnetization augmentation part 34.5554953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 1.0921 1.6849 free energy = -0.662753290234E+03 energy without entropy= -0.662753290234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8586562E-02 (-0.6114671E-02) number of electron 560.0000006 magnetization augmentation part 34.5326166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.1504 0.9885 0.9885 free energy = -0.662744703672E+03 energy without entropy= -0.662744703672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1234334E-03 (-0.1181681E-02) number of electron 560.0000006 magnetization augmentation part 34.5379297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 2.5217 1.0561 1.0561 0.8248 free energy = -0.662744827105E+03 energy without entropy= -0.662744827105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3013591E-03 (-0.2399741E-03) number of electron 560.0000006 magnetization augmentation part 34.5389312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 2.5528 0.9693 0.9693 1.1271 1.1271 free energy = -0.662745128464E+03 energy without entropy= -0.662745128464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1403743E-03 (-0.3481727E-04) number of electron 560.0000006 magnetization augmentation part 34.5405426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.7178 1.6439 1.0030 1.0030 1.1674 0.8100 free energy = -0.662745268839E+03 energy without entropy= -0.662745268839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2669639E-03 (-0.1792745E-04) number of electron 560.0000006 magnetization augmentation part 34.5406131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 2.6743 1.6884 1.3853 1.0433 1.0433 0.9025 0.9409 free energy = -0.662745535803E+03 energy without entropy= -0.662745535803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1658227E-03 (-0.6191413E-05) number of electron 560.0000006 magnetization augmentation part 34.5407021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.5650 2.0030 1.2214 1.2214 0.9941 0.9941 0.8843 0.8843 free energy = -0.662745701625E+03 energy without entropy= -0.662745701625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1286642E-03 (-0.1827981E-05) number of electron 560.0000006 magnetization augmentation part 34.5407219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.4819 2.4819 1.4025 1.4025 0.9689 0.9689 0.8278 0.9671 0.9671 free energy = -0.662745830289E+03 energy without entropy= -0.662745830289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1566228E-03 (-0.1814798E-05) number of electron 560.0000006 magnetization augmentation part 34.5407048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 3.0363 2.6554 1.6782 1.0209 1.0209 1.2207 1.1212 1.0061 0.8178 0.8178 free energy = -0.662745986912E+03 energy without entropy= -0.662745986912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1191925E-03 (-0.1947369E-05) number of electron 560.0000006 magnetization augmentation part 34.5406358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 3.9121 2.5249 1.6884 1.3995 1.3995 1.0028 1.0028 1.0857 0.8896 0.8896 0.6382 free energy = -0.662746106105E+03 energy without entropy= -0.662746106105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.5977147E-04 (-0.7930309E-06) number of electron 560.0000006 magnetization augmentation part 34.5406358 magnetization free energy = -0.662746165876E+03 energy without entropy= -0.662746165876E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0827 2 -38.6321 3 -38.7209 4 -38.7209 5 -38.1092 6 -39.2825 7 -38.8328 8 -38.8328 9 -42.9976 10 -42.9976 11 -44.9783 12 -44.9783 13 -45.3932 14 -44.3025 15 -43.6140 16 -43.6140 17 -97.9391 18 -97.9391 19 -97.6388 20 -97.6388 21 -99.8399 22 -99.8399 23 -98.9059 24 -98.9059 25 -97.2824 26 -96.6160 27 -96.6572 28 -96.6572 29 -98.3954 30 -98.4206 31 -96.7071 32 -96.7071 33 -77.6171 34 -77.6171 35 -77.3982 36 -77.3982 37 -77.6925 38 -77.6925 39 -77.2859 40 -77.2859 41 -77.2210 42 -77.2210 43 -77.0003 44 -77.0003 45 -77.8818 46 -77.8818 47 -77.1884 48 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----------------------------------------------------------------------------------------------- -.148E+02 0.536E-10 0.122E+03 0.853E-12 -.414E-13 0.840E-11 0.150E+02 0.000E+00 -.122E+03 -.414E-02 0.134E-11 0.302E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.89705 8.02780 4.03671 0.081791 0.000000 -0.003210 4.72490 8.02780 6.36900 0.001353 0.000000 -0.014189 5.58400 13.20130 5.88209 -0.021211 -0.087568 0.115649 5.58400 2.85430 5.88209 -0.021211 0.087568 0.115649 0.75794 0.00000 7.25763 0.238751 0.000000 0.124966 3.19101 0.00000 3.79884 0.244544 0.000000 -0.052200 2.93307 4.94015 4.40644 0.034374 0.071974 -0.025224 2.93307 11.11545 4.40644 0.034374 -0.071974 -0.025224 8.95310 12.02426 5.08772 0.023760 -0.081006 0.171653 8.95310 4.03134 5.08772 0.023760 0.081006 0.171653 1.92917 3.87941 1.30604 -0.194654 0.024583 0.116101 1.92917 12.17619 1.30604 -0.194654 -0.024583 0.116101 0.70173 8.02780 1.08590 -0.003304 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-0.176496 -0.105764 0.047492 7.30009 12.77130 2.94573 -0.176496 0.105764 0.047492 5.65814 0.00000 5.73752 -0.077690 0.000000 -0.281212 4.56781 0.00000 6.85263 -0.291226 0.000000 0.006334 ----------------------------------------------------------------------------------- total drift: 0.175855 0.000000 0.012495 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.0958443244 eV energy without entropy= -672.0958443244 energy(sigma->0) = -672.09584432 d Force = 0.1563248E+00[ 0.498E-01, 0.263E+00] d Energy = 0.1580962E+00-0.177E-02 d Force = 0.1775597E+03[ 0.179E+03, 0.176E+03] d Ewald = 0.1775680E+03-0.829E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1035626E+00 (-0.7980052E+01) number of electron 560.0000011 magnetization augmentation part 34.5830986 magnetization free energy = -0.662849668659E+03 energy without entropy= -0.662849668659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1715064E+00 (-0.1904729E+00) number of electron 560.0000011 magnetization augmentation part 34.5809175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9867 0.9867 free energy = -0.663021175010E+03 energy without entropy= -0.663021175010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1158130E-01 (-0.4731003E-02) number of electron 560.0000011 magnetization augmentation part 34.5726166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 1.0332 1.8206 free energy = -0.663009593709E+03 energy without entropy= -0.663009593709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4056258E-02 (-0.2475094E-02) number of electron 560.0000011 magnetization augmentation part 34.5729477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.1773 0.9602 0.9602 free energy = -0.663005537452E+03 energy without entropy= -0.663005537451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1005024E-03 (-0.4603083E-03) number of electron 560.0000011 magnetization augmentation part 34.5717214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 2.2540 1.0371 1.0371 0.8506 free energy = -0.663005637954E+03 energy without entropy= -0.663005637954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4941532E-05 (-0.1068842E-03) number of electron 560.0000011 magnetization augmentation part 34.5713618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.3614 1.0286 1.0286 1.0300 1.0300 free energy = -0.663005642895E+03 energy without entropy= -0.663005642895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.7018367E-04 (-0.1200332E-04) number of electron 560.0000011 magnetization augmentation part 34.5713618 magnetization free energy = -0.663005713079E+03 energy without entropy= -0.663005713079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0878 2 -38.6448 3 -38.6897 4 -38.6897 5 -38.0974 6 -39.2384 7 -38.8397 8 -38.8397 9 -43.0108 10 -43.0108 11 -44.9755 12 -44.9755 13 -45.4250 14 -44.3711 15 -43.5178 16 -43.5178 17 -97.9518 18 -97.9518 19 -97.6394 20 -97.6394 21 -99.8639 22 -99.8639 23 -98.8884 24 -98.8884 25 -97.3215 26 -96.6547 27 -96.6427 28 -96.6427 29 -98.3705 30 -98.4173 31 -96.7026 32 -96.7026 33 -77.5449 34 -77.5449 35 -77.4914 36 -77.4914 37 -77.5816 38 -77.5816 39 -77.3625 40 -77.3625 41 -77.1537 42 -77.1537 43 -77.1322 44 -77.1322 45 -77.8715 46 -77.8715 47 -77.2099 48 -77.2099 49 -76.5010 50 -80.0099 51 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0.156E-12 0.247E-12 -.202E-11 0.176E+02 0.000E+00 -.118E+03 -.905E-01 -.252E-12 -.230E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.90492 8.02780 4.03972 0.049761 0.000000 -0.012240 4.72702 8.02780 6.37110 0.008692 0.000000 0.002168 5.57708 13.19140 5.88873 0.009580 -0.034011 0.107049 5.57708 2.86420 5.88873 0.009580 0.034011 0.107049 0.77792 0.00000 7.29104 0.264287 0.000000 0.102140 3.19040 0.00000 3.78940 0.281261 0.000000 -0.006336 2.94004 4.94982 4.41097 0.031314 0.056444 -0.042948 2.94004 11.10578 4.41097 0.031314 -0.056444 -0.042948 8.95050 12.01907 5.08011 0.008486 -0.039801 0.187809 8.95050 4.03653 5.08011 0.008486 0.039801 0.187809 1.90882 3.87223 1.32242 -0.081777 -0.011636 0.118110 1.90882 12.18337 1.32242 -0.081777 0.011636 0.118110 0.72176 8.02780 1.09481 -0.054849 0.000000 0.151976 5.78716 0.00000 1.44089 -0.317657 0.000000 -0.175810 6.38946 12.14950 9.13419 0.088872 0.014899 -0.295757 6.38946 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5.73253 -0.099004 0.000000 0.044856 4.56092 0.00000 6.85548 -0.093704 0.000000 -0.005613 ----------------------------------------------------------------------------------- total drift: -0.075613 0.000000 0.043453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.3470052669 eV energy without entropy= -672.3470052669 energy(sigma->0) = -672.34700527 d Force = 0.2510878E+00[ 0.158E+00, 0.345E+00] d Energy = 0.2511609E+00-0.731E-04 d Force = 0.6235349E+02[ 0.627E+02, 0.620E+02] d Ewald = 0.6235181E+02 0.168E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.251161 1 .order -0.251088 -0.344608 -0.157567 (g-gl).g = 0.746E+00 g.g = 0.101E+01 gl.gl = 0.864E+00 g(Force) = 0.101E+01 g(Stress)= 0.000E+00 ortho = 0.115E+00 gamma = 0.86317 trial = 0.31105 opt step = 0.57308 (harmonic = 0.57308) maximal distance =0.06155397 next E = -672.413301 (d E = -0.31746) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4029007E-01 (-0.5668467E+01) number of electron 559.9999991 magnetization augmentation part 34.6048450 magnetization free energy = -0.662965352825E+03 energy without entropy= -0.662965352825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1210398E+00 (-0.1349717E+00) number of electron 559.9999991 magnetization augmentation part 34.6029784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9781 0.9781 free energy = -0.663086392581E+03 energy without entropy= -0.663086392581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8208128E-02 (-0.3350182E-02) number of electron 559.9999991 magnetization augmentation part 34.5971794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4354 1.0383 1.8324 free energy = -0.663078184453E+03 energy without entropy= -0.663078184453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2947890E-02 (-0.1795477E-02) number of electron 559.9999991 magnetization augmentation part 34.5973205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.2040 0.9614 0.9614 free energy = -0.663075236562E+03 energy without entropy= -0.663075236562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1637839E-03 (-0.3526597E-03) number of electron 559.9999991 magnetization augmentation part 34.5964951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 2.2960 1.0317 1.0317 0.8400 free energy = -0.663075400346E+03 energy without entropy= -0.663075400346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6528216E-04 (-0.7696101E-04) number of electron 559.9999991 magnetization augmentation part 34.5964951 magnetization free energy = -0.663075465628E+03 energy without entropy= -0.663075465628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0939 2 -38.6565 3 -38.6606 4 -38.6606 5 -38.0896 6 -39.1984 7 -38.8468 8 -38.8468 9 -43.0235 10 -43.0235 11 -44.9713 12 -44.9713 13 -45.4523 14 -44.4299 15 -43.4327 16 -43.4327 17 -97.9635 18 -97.9635 19 -97.6399 20 -97.6399 21 -99.8856 22 -99.8856 23 -98.8727 24 -98.8727 25 -97.3571 26 -96.6890 27 -96.6291 28 -96.6291 29 -98.3475 30 -98.4144 31 -96.6993 32 -96.6993 33 -77.4815 34 -77.4815 35 -77.5621 36 -77.5621 37 -77.4912 38 -77.4912 39 -77.4314 40 -77.4314 41 -77.0986 42 -77.0986 43 -77.2436 44 -77.2436 45 -77.8630 46 -77.8630 47 -77.2283 48 -77.2283 49 -76.5268 50 -80.0023 51 -78.7070 52 -78.7070 53 -76.6345 54 -76.6345 55 -78.6382 56 -78.6382 57 -78.5663 58 -78.5663 59 -78.8800 60 -78.7574 61 -78.7574 62 -79.4363 63 -79.4363 64 -79.5958 65 -79.5958 66 -79.6990 67 -79.6990 68 -78.7175 69 -78.7175 70 -78.3535 71 -78.3535 72 -79.3303 73 -79.3303 74 -78.2145 75 -78.2145 76 -80.4283 77 -76.4041 78 -79.4019 79 -79.4019 80 -77.4715 81 -77.4715 82 -80.6889 83 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0.080821 0.167056 6.61349 6.18128 0.10100 0.072517 0.041932 0.056702 6.61349 9.87432 0.10100 0.072517 -0.041932 0.056702 0.72952 1.69785 0.93911 -0.184958 -0.537000 0.229095 0.72952 14.35775 0.93911 -0.184958 0.537000 0.229095 2.25757 1.51116 0.55718 0.004885 0.049118 0.091565 2.25757 14.54444 0.55718 0.004885 -0.049118 0.091565 7.44518 2.05205 3.89996 -0.025260 0.001536 -0.078007 7.44518 14.00355 3.89996 -0.025260 -0.001536 -0.078007 7.27793 3.28477 2.94706 -0.142959 -0.144301 0.128700 7.27793 12.77083 2.94706 -0.142959 0.144301 0.128700 5.63981 0.00000 5.72832 -0.114256 0.000000 0.310116 4.55512 0.00000 6.85789 0.064716 0.000000 -0.015397 ----------------------------------------------------------------------------------- total drift: 0.082124 0.000000 0.079032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.4097065235 eV energy without entropy= -672.4097065235 energy(sigma->0) = -672.40970652 d Force = 0.6275584E-01[-0.723E-02, 0.133E+00] d Energy = 0.6270126E-01 0.546E-04 d Force = 0.5304096E+02[ 0.533E+02, 0.528E+02] d Ewald = 0.5304022E+02 0.746E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1313708E-01 (-0.8835717E+01) number of electron 559.9999962 magnetization augmentation part 34.6271370 magnetization free energy = -0.663088537424E+03 energy without entropy= -0.663088537424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1901213E+00 (-0.2127470E+00) number of electron 559.9999962 magnetization augmentation part 34.6277718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8819 0.8819 free energy = -0.663278658751E+03 energy without entropy= -0.663278658751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9961277E-02 (-0.5052730E-02) number of electron 559.9999962 magnetization augmentation part 34.6217303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 1.1095 1.6676 free energy = -0.663268697474E+03 energy without entropy= -0.663268697474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4075646E-02 (-0.3034566E-02) number of electron 559.9999962 magnetization augmentation part 34.6210295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 2.0754 0.9782 0.9782 free energy = -0.663264621828E+03 energy without entropy= -0.663264621828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1881724E-03 (-0.5488789E-03) number of electron 559.9999962 magnetization augmentation part 34.6199367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.4584 1.0464 1.0464 0.8128 free energy = -0.663264810000E+03 energy without entropy= -0.663264810000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3025779E-03 (-0.1576187E-03) number of electron 559.9999962 magnetization augmentation part 34.6193820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3198 2.5059 1.0079 1.0079 1.0387 1.0387 free energy = -0.663265112578E+03 energy without entropy= -0.663265112578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.2141412E-03 (-0.1785043E-04) number of electron 559.9999962 magnetization augmentation part 34.6197297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 2.6343 1.6311 1.0114 1.0114 1.1180 0.7828 free energy = -0.663265326719E+03 energy without entropy= -0.663265326719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3337872E-03 (-0.1352534E-04) number of electron 559.9999962 magnetization augmentation part 34.6196701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 2.5998 1.8878 1.0427 1.0427 0.9180 0.9740 0.9740 free energy = -0.663265660506E+03 energy without entropy= -0.663265660506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1996604E-03 (-0.3699033E-05) number of electron 559.9999962 magnetization augmentation part 34.6196270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3548 2.5743 2.1130 1.1921 1.1921 1.0295 1.0295 0.8539 0.8539 free energy = -0.663265860167E+03 energy without entropy= -0.663265860167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2122831E-03 (-0.2668692E-05) number of electron 559.9999962 magnetization augmentation part 34.6196198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 2.4414 2.4414 1.4610 1.4610 0.9678 0.9678 0.9768 0.8331 0.8331 free energy = -0.663266072450E+03 energy without entropy= -0.663266072450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2073875E-03 (-0.1948008E-05) number of electron 559.9999962 magnetization augmentation part 34.6195910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4815 3.3239 2.6066 1.8454 1.0217 1.0217 1.2016 1.2016 0.9415 0.8257 0.8257 free energy = -0.663266279837E+03 energy without entropy= -0.663266279837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1644814E-03 (-0.2007620E-05) number of electron 559.9999962 magnetization augmentation part 34.6195643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 4.1103 2.5573 1.7365 1.3348 1.3348 1.0118 1.0118 1.0533 0.8724 0.8724 0.7506 free energy = -0.663266444319E+03 energy without entropy= -0.663266444319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5685897E-04 (-0.6593794E-06) number of electron 559.9999962 magnetization augmentation part 34.6195643 magnetization free energy = -0.663266501178E+03 energy without entropy= -0.663266501178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1435 2 -38.6904 3 -38.6957 4 -38.6957 5 -38.0643 6 -39.1758 7 -38.8818 8 -38.8818 9 -43.1133 10 -43.1133 11 -44.9336 12 -44.9336 13 -45.4362 14 -44.5079 15 -43.3812 16 -43.3812 17 -98.0087 18 -98.0087 19 -97.6450 20 -97.6450 21 -99.9017 22 -99.9017 23 -98.8472 24 -98.8472 25 -97.4296 26 -96.7174 27 -96.6431 28 -96.6431 29 -98.3369 30 -98.4185 31 -96.7472 32 -96.7472 33 -77.5283 34 -77.5283 35 -77.5959 36 -77.5959 37 -77.5607 38 -77.5607 39 -77.3971 40 -77.3971 41 -77.0778 42 -77.0778 43 -77.2308 44 -77.2308 45 -77.9560 46 -77.9560 47 -77.2526 48 -77.2526 49 -76.5405 50 -79.9553 51 -78.7541 52 -78.7541 53 -76.6821 54 -76.6821 55 -78.5866 56 -78.5866 57 -78.6162 58 -78.6162 59 -78.9528 60 -78.7301 61 -78.7301 62 -79.4407 63 -79.4407 64 -79.5874 65 -79.5874 66 -79.6851 67 -79.6851 68 -78.7229 69 -78.7229 70 -78.3056 71 -78.3056 72 -79.4221 73 -79.4221 74 -78.2282 75 -78.2282 76 -80.4668 77 -76.3913 78 -79.4381 79 -79.4381 80 -77.4849 81 -77.4849 82 -80.6655 83 -80.6655 84 -79.4085 85 -79.4085 86 -77.9261 87 -40.6239 88 -40.6556 89 -42.2611 90 -43.8903 91 -41.9586 92 -41.9586 93 -42.0653 94 -42.0653 95 -40.6510 96 -40.6510 97 -40.8588 98 -40.8588 99 -42.3144 100 -42.3144 101 -41.2587 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0.185264 0.74104 14.37529 0.93944 -0.097754 0.521257 0.185264 2.26835 1.51956 0.55029 0.233287 -0.155153 0.116263 2.26835 14.53604 0.55029 0.233287 0.155153 0.116263 7.44511 2.04434 3.89332 -0.030865 0.015973 -0.070749 7.44511 14.01126 3.89332 -0.030865 -0.015973 -0.070749 7.26383 3.28296 2.94963 -0.152468 -0.141625 0.089469 7.26383 12.77264 2.94963 -0.152468 0.141625 0.089469 5.62820 0.00000 5.72774 -0.098491 0.000000 0.260868 4.54913 0.00000 6.86053 0.098904 0.000000 -0.014581 ----------------------------------------------------------------------------------- total drift: -0.049722 0.000000 0.196144 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.5929086167 eV energy without entropy= -672.5929086167 energy(sigma->0) = -672.59290862 d Force = 0.1807530E+00[ 0.115E+00, 0.247E+00] d Energy = 0.1832021E+00-0.245E-02 d Force = 0.6051368E+02[ 0.611E+02, 0.599E+02] d Ewald = 0.6051519E+02-0.151E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.183202 1 .order -0.180753 -0.246967 -0.114539 (g-gl).g = 0.106E+01 g.g = 0.864E+00 gl.gl = 0.101E+01 g(Force) = 0.864E+00 g(Stress)= 0.000E+00 ortho =-0.276E-01 gamma = 1.05432 trial = 0.29589 opt step = 0.51067 (harmonic = 0.55181) maximal distance =0.05981104 next E = -672.635417 (d E = -0.22571) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4027039E-01 (-0.4656953E+01) number of electron 559.9999990 magnetization augmentation part 34.6384798 magnetization free energy = -0.663226173928E+03 energy without entropy= -0.663226173928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9887833E-01 (-0.1114668E+00) number of electron 559.9999990 magnetization augmentation part 34.6377456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8764 0.8764 free energy = -0.663325052258E+03 energy without entropy= -0.663325052258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5407340E-02 (-0.2660016E-02) number of electron 559.9999990 magnetization augmentation part 34.6355254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.1215 1.6641 free energy = -0.663319644918E+03 energy without entropy= -0.663319644918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2400265E-02 (-0.1645821E-02) number of electron 559.9999990 magnetization augmentation part 34.6357591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3435 2.0748 1.0171 0.9388 free energy = -0.663317244653E+03 energy without entropy= -0.663317244653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3081062E-04 (-0.3006170E-03) number of electron 559.9999990 magnetization augmentation part 34.6348791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.4949 1.0488 1.0488 0.8155 free energy = -0.663317213842E+03 energy without entropy= -0.663317213842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9761839E-04 (-0.8790868E-04) number of electron 559.9999990 magnetization augmentation part 34.6348791 magnetization free energy = -0.663317311460E+03 energy without entropy= -0.663317311460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1704 2 -38.7076 3 -38.7207 4 -38.7207 5 -38.0420 6 -39.1639 7 -38.9009 8 -38.9009 9 -43.1716 10 -43.1716 11 -44.9078 12 -44.9078 13 -45.4291 14 -44.5618 15 -43.3479 16 -43.3479 17 -98.0405 18 -98.0405 19 -97.6425 20 -97.6425 21 -99.9105 22 -99.9105 23 -98.8252 24 -98.8252 25 -97.4726 26 -96.7314 27 -96.6535 28 -96.6535 29 -98.3309 30 -98.4211 31 -96.7756 32 -96.7756 33 -77.5611 34 -77.5611 35 -77.6136 36 -77.6136 37 -77.6173 38 -77.6173 39 -77.3707 40 -77.3707 41 -77.0594 42 -77.0594 43 -77.2117 44 -77.2117 45 -78.0194 46 -78.0194 47 -77.2637 48 -77.2637 49 -76.5414 50 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0.000000 0.226138 4.54478 0.00000 6.86245 0.120306 0.000000 -0.011988 ----------------------------------------------------------------------------------- total drift: 0.030576 0.000000 0.095388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.6383084875 eV energy without entropy= -672.6383084875 energy(sigma->0) = -672.63830849 d Force = 0.4451802E-01[ 0.589E-02, 0.831E-01] d Energy = 0.4539987E-01-0.882E-03 d Force = 0.4465964E+02[ 0.450E+02, 0.444E+02] d Ewald = 0.4466041E+02-0.767E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7540457E-01 (-0.3649395E+01) number of electron 560.0000024 magnetization augmentation part 34.6164079 magnetization free energy = -0.663392618414E+03 energy without entropy= -0.663392618414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7619986E-01 (-0.9400451E-01) number of electron 560.0000023 magnetization augmentation part 34.6295790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0476 1.0476 free energy = -0.663468818271E+03 energy without entropy= -0.663468818271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5805355E-02 (-0.2708267E-02) number of electron 560.0000023 magnetization augmentation part 34.6202317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 1.1085 1.6494 free energy = -0.663463012917E+03 energy without entropy= -0.663463012917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1869191E-02 (-0.1020805E-02) number of electron 560.0000023 magnetization augmentation part 34.6164125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.1797 1.0113 1.0113 free energy = -0.663461143725E+03 energy without entropy= -0.663461143725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2347385E-04 (-0.1903100E-03) number of electron 560.0000023 magnetization augmentation part 34.6178513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 2.4375 1.1108 1.1108 0.8697 free energy = -0.663461167199E+03 energy without entropy= -0.663461167199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1133813E-03 (-0.4500582E-04) number of electron 560.0000023 magnetization augmentation part 34.6179705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.5799 1.0071 1.0071 1.1719 1.1719 free energy = -0.663461280580E+03 energy without entropy= -0.663461280580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1151151E-03 (-0.5494712E-05) number of electron 560.0000023 magnetization augmentation part 34.6183164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4174 2.6186 1.7915 1.1892 0.8830 1.0111 1.0111 free energy = -0.663461395695E+03 energy without entropy= -0.663461395695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1413280E-03 (-0.4833265E-05) number of electron 560.0000023 magnetization augmentation part 34.6184340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 2.6935 1.7725 1.3152 0.9196 0.9196 1.0102 1.0102 free energy = -0.663461537023E+03 energy without entropy= -0.663461537023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.9041201E-04 (-0.2006743E-05) number of electron 560.0000023 magnetization augmentation part 34.6184340 magnetization free energy = -0.663461627435E+03 energy without entropy= -0.663461627435E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1706 2 -38.7265 3 -38.7349 4 -38.7349 5 -38.0378 6 -39.1338 7 -38.8892 8 -38.8892 9 -43.1834 10 -43.1834 11 -44.8441 12 -44.8441 13 -45.4081 14 -44.5915 15 -43.3489 16 -43.3489 17 -98.0659 18 -98.0659 19 -97.6666 20 -97.6666 21 -99.9027 22 -99.9027 23 -98.8360 24 -98.8360 25 -97.4849 26 -96.7262 27 -96.6394 28 -96.6394 29 -98.3198 30 -98.3767 31 -96.7841 32 -96.7841 33 -77.6498 34 -77.6498 35 -77.5801 36 -77.5801 37 -77.7056 38 -77.7056 39 -77.4448 40 -77.4448 41 -77.1739 42 -77.1739 43 -77.1200 44 -77.1200 45 -77.9929 46 -77.9929 47 -77.2347 48 -77.2347 49 -76.5523 50 -79.8887 51 -78.7921 52 -78.7921 53 -76.7420 54 -76.7420 55 -78.6034 56 -78.6034 57 -78.6314 58 -78.6314 59 -79.0133 60 -78.7150 61 -78.7150 62 -79.4023 63 -79.4023 64 -79.5994 65 -79.5994 66 -79.6532 67 -79.6532 68 -78.7118 69 -78.7118 70 -78.3018 71 -78.3018 72 -79.4697 73 -79.4697 74 -78.2414 75 -78.2414 76 -80.5217 77 -76.4095 78 -79.4573 79 -79.4573 80 -77.4832 81 -77.4832 82 -80.5643 83 -80.5643 84 -79.4119 85 -79.4119 86 -77.9419 87 -40.6295 88 -40.6763 89 -42.1974 90 -43.8277 91 -41.9218 92 -41.9218 93 -42.2226 94 -42.2226 95 -40.5775 96 -40.5775 97 -40.7875 98 -40.7875 99 -42.3545 100 -42.3545 101 -41.3474 102 -41.3474 103 -42.2974 104 -42.2974 105 -41.2787 106 -41.2787 107 -42.4016 108 -42.4514 109 -43.2702 110 -44.5290 111 -40.4309 112 -40.2665 113 -41.7774 114 -41.7774 115 -43.2336 116 -43.2336 117 -41.2926 118 -41.2926 119 -41.6670 120 -41.6670 121 -44.0799 122 -44.0799 123 -43.8735 124 -43.8735 125 -43.0869 126 -43.0869 127 -42.6399 128 -42.6399 129 -42.1075 130 -41.9098 E-fermi : -2.8321 XC(G=0): -4.2046 alpha+bet : -3.3226 Fermi energy: -2.8320636911 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9072 2.00000 2 -31.8784 2.00000 3 -31.6456 2.00000 4 -31.6454 2.00000 5 -31.4693 2.00000 6 -31.4690 2.00000 7 -31.4525 2.00000 8 -30.7824 2.00000 9 -28.4296 2.00000 10 -28.4181 2.00000 11 -27.2878 2.00000 12 -27.2728 2.00000 13 -26.4880 2.00000 14 -26.4866 2.00000 15 -26.0707 2.00000 16 -26.0702 2.00000 17 -25.1967 2.00000 18 -25.1820 2.00000 19 -25.0440 2.00000 20 -24.4648 2.00000 21 -24.4156 2.00000 22 -24.4132 2.00000 23 -24.3568 2.00000 24 -24.2999 2.00000 25 -24.0846 2.00000 26 -24.0776 2.00000 27 -23.8920 2.00000 28 -23.8903 2.00000 29 -23.8271 2.00000 30 -23.8189 2.00000 31 -23.4916 2.00000 32 -23.3901 2.00000 33 -23.3881 2.00000 34 -23.2753 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-.158E-13 0.165E-02 ----------------------------------------------------------------------------------------------- -.221E+02 0.124E-10 0.973E+02 -.355E-12 0.118E-13 -.396E-11 0.220E+02 0.000E+00 -.979E+02 0.238E-01 0.232E-11 0.485E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92971 8.02780 4.04778 -0.033560 0.000000 -0.042304 4.73373 8.02780 6.37873 -0.012098 0.000000 0.015552 5.55720 13.16182 5.91336 0.032881 0.084034 0.020095 5.55720 2.89378 5.91336 0.032881 -0.084034 0.020095 0.85585 0.00000 7.39868 0.389649 0.000000 0.054456 3.20411 0.00000 3.76148 0.336913 0.000000 0.070331 2.96297 4.98096 4.42202 0.003329 -0.005389 -0.064985 2.96297 11.07464 4.42202 0.003329 0.005389 -0.064985 8.94159 12.00382 5.06688 -0.019397 0.081582 0.258691 8.94159 4.05178 5.06688 -0.019397 -0.081582 0.258691 1.84997 3.84642 1.37816 0.206551 -0.123463 0.071458 1.84997 12.20918 1.37816 0.206551 0.123463 0.071458 0.77665 8.02780 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0.000336 4.19102 8.02780 3.02783 -0.011024 0.000000 -0.084429 8.41809 0.00000 1.60493 -0.158076 0.000000 -0.230551 8.25009 0.00000 0.02996 -0.314133 0.000000 0.031426 6.26044 0.00000 9.56501 -0.106719 0.000000 -0.057445 4.73077 0.00000 9.78670 -0.026251 0.000000 0.183952 1.49168 2.54822 4.58317 0.075572 0.103262 -0.132405 1.49168 13.50738 4.58317 0.075572 -0.103262 -0.132405 0.36586 2.20702 3.49382 0.080636 0.039060 0.000950 0.36586 13.84858 3.49382 0.080636 -0.039060 0.000950 5.47260 6.05700 1.10952 0.024897 -0.069967 -0.039502 5.47260 9.99860 1.10952 0.024897 0.069967 -0.039502 6.58318 6.18709 0.07256 -0.080831 0.035462 -0.023987 6.58318 9.86851 0.07256 -0.080831 -0.035462 -0.023987 0.75502 1.64988 0.94234 0.244854 -0.281843 -0.031428 0.75502 14.40572 0.94234 0.244854 0.281843 -0.031428 2.28858 1.52523 0.54380 0.009774 0.052937 0.077562 2.28858 14.53037 0.54380 0.009774 -0.052937 0.077562 7.44444 2.03506 3.88391 -0.039741 -0.034576 -0.035931 7.44444 14.02054 3.88391 -0.039741 0.034576 -0.035931 7.24345 3.27838 2.95397 -0.128963 -0.123773 0.079866 7.24345 12.77722 2.95397 -0.128963 0.123773 0.079866 5.61210 0.00000 5.73070 -0.065644 0.000000 -0.047833 4.54354 0.00000 6.86367 -0.167347 0.000000 0.022797 ----------------------------------------------------------------------------------- total drift: -0.059165 0.000000 -0.046104 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.7781732659 eV energy without entropy= -672.7781732659 energy(sigma->0) = -672.77817327 d Force = 0.1391506E+00[ 0.567E-01, 0.222E+00] d Energy = 0.1398648E+00-0.714E-03 d Force = 0.7088494E+02[ 0.710E+02, 0.708E+02] d Ewald = 0.7088552E+02-0.578E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.139865 1 .order -0.139151 -0.221647 -0.056654 (g-gl).g = 0.405E+00 g.g = 0.641E+00 gl.gl = 0.864E+00 g(Force) = 0.641E+00 g(Stress)= 0.000E+00 ortho = 0.274E-01 gamma = 0.46839 trial = 0.33885 opt step = 0.45131 (harmonic = 0.45520) maximal distance =0.02621029 next E = -672.787601 (d E = -0.14929) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3549883E-02 (-0.4014248E+00) number of electron 560.0000029 magnetization augmentation part 34.6113032 magnetization free energy = -0.663465086906E+03 energy without entropy= -0.663465086906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8298164E-02 (-0.1021370E-01) number of electron 560.0000029 magnetization augmentation part 34.6152022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0715 1.0715 free energy = -0.663473385070E+03 energy without entropy= -0.663473385070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6729901E-03 (-0.2992516E-03) number of electron 560.0000029 magnetization augmentation part 34.6132424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 1.0907 1.6522 free energy = -0.663472712080E+03 energy without entropy= -0.663472712080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1903134E-03 (-0.1082577E-03) number of electron 560.0000029 magnetization augmentation part 34.6121870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 2.1537 1.0037 1.0037 free energy = -0.663472521766E+03 energy without entropy= -0.663472521766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1635961E-04 (-0.1878373E-04) number of electron 560.0000029 magnetization augmentation part 34.6121870 magnetization free energy = -0.663472538126E+03 energy without entropy= -0.663472538126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1691 2 -38.7314 3 -38.7382 4 -38.7382 5 -38.0357 6 -39.1249 7 -38.8845 8 -38.8845 9 -43.1859 10 -43.1859 11 -44.8245 12 -44.8245 13 -45.4026 14 -44.6001 15 -43.3488 16 -43.3488 17 -98.0739 18 -98.0739 19 -97.6742 20 -97.6742 21 -99.9007 22 -99.9007 23 -98.8392 24 -98.8392 25 -97.4882 26 -96.7231 27 -96.6350 28 -96.6350 29 -98.3155 30 -98.3630 31 -96.7860 32 -96.7860 33 -77.6783 34 -77.6783 35 -77.5670 36 -77.5670 37 -77.7355 38 -77.7355 39 -77.4696 40 -77.4696 41 -77.2121 42 -77.2121 43 -77.0885 44 -77.0885 45 -77.9827 46 -77.9827 47 -77.2235 48 -77.2235 49 -76.5560 50 -79.8770 51 -78.7941 52 -78.7941 53 -76.7516 54 -76.7516 55 -78.6201 56 -78.6201 57 -78.6272 58 -78.6272 59 -79.0162 60 -78.7164 61 -78.7164 62 -79.3903 63 -79.3903 64 -79.6059 65 -79.6059 66 -79.6472 67 -79.6472 68 -78.7072 69 -78.7072 70 -78.3136 71 -78.3136 72 -79.4640 73 -79.4640 74 -78.2417 75 -78.2417 76 -80.5329 77 -76.4161 78 -79.4545 79 -79.4545 80 -77.4796 81 -77.4796 82 -80.5369 83 -80.5369 84 -79.4087 85 -79.4087 86 -77.9492 87 -40.6296 88 -40.7034 89 -42.1884 90 -43.8296 91 -41.9123 92 -41.9123 93 -42.2541 94 -42.2541 95 -40.5301 96 -40.5301 97 -40.7704 98 -40.7704 99 -42.3866 100 -42.3866 101 -41.3939 102 -41.3939 103 -42.2855 104 -42.2855 105 -41.2862 106 -41.2862 107 -42.4101 108 -42.4555 109 -43.3297 110 -44.5487 111 -40.4120 112 -40.2626 113 -41.7718 114 -41.7718 115 -43.2318 116 -43.2318 117 -41.2731 118 -41.2731 119 -41.6467 120 -41.6467 121 -44.0195 122 -44.0195 123 -43.8047 124 -43.8047 125 -43.0856 126 -43.0856 127 -42.6353 128 -42.6353 129 -42.1375 130 -41.9418 E-fermi : -2.8324 XC(G=0): -4.2001 alpha+bet : -3.3226 Fermi energy: -2.8324182615 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.9058 2.00000 2 -31.8697 2.00000 3 -31.6411 2.00000 4 -31.6410 2.00000 5 -31.4726 2.00000 6 -31.4723 2.00000 7 -31.4574 2.00000 8 -30.7806 2.00000 9 -28.4193 2.00000 10 -28.4078 2.00000 11 -27.2843 2.00000 12 -27.2696 2.00000 13 -26.4972 2.00000 14 -26.4958 2.00000 15 -26.0741 2.00000 16 -26.0737 2.00000 17 -25.1457 2.00000 18 -25.1283 2.00000 19 -25.0709 2.00000 20 -24.4597 2.00000 21 -24.4056 2.00000 22 -24.4013 2.00000 23 -24.3453 2.00000 24 -24.2860 2.00000 25 -24.0814 2.00000 26 -24.0741 2.00000 27 -23.8902 2.00000 28 -23.8885 2.00000 29 -23.8301 2.00000 30 -23.8222 2.00000 31 -23.4953 2.00000 32 -23.3979 2.00000 33 -23.3959 2.00000 34 -23.2786 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0.898E-03 -.167E-13 0.225E-02 ----------------------------------------------------------------------------------------------- -.211E+02 0.198E-10 0.958E+02 0.171E-11 -.184E-12 -.938E-12 0.209E+02 0.000E+00 -.965E+02 0.272E-01 -.310E-13 0.631E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93102 8.02780 4.04807 -0.038785 0.000000 -0.044112 4.73408 8.02780 6.37935 -0.012386 0.000000 0.008646 5.55624 13.16044 5.91502 0.032803 0.093030 0.011415 5.55624 2.89516 5.91502 0.032803 -0.093030 0.011415 0.86218 0.00000 7.40521 0.394565 0.000000 0.046127 3.20668 0.00000 3.76018 0.329682 0.000000 0.072759 2.96438 4.98276 4.42231 -0.000287 -0.005593 -0.060005 2.96438 11.07284 4.42231 -0.000287 0.005593 -0.060005 8.94094 12.00322 5.06735 -0.016620 0.086863 0.265387 8.94094 4.05238 5.06735 -0.016620 -0.086863 0.265387 1.84764 3.84442 1.38173 0.200518 -0.127867 0.075369 1.84764 12.21118 1.38173 0.200518 0.127867 0.075369 0.77871 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0.055065 -0.026421 7.24008 3.27730 2.95479 -0.118159 -0.118279 0.085241 7.24008 12.77830 2.95479 -0.118159 0.118279 0.085241 5.60955 0.00000 5.73182 -0.056669 0.000000 -0.140029 4.54313 0.00000 6.86408 -0.264190 0.000000 0.035699 ----------------------------------------------------------------------------------- total drift: -0.183696 0.000000 -0.122240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.7876296189 eV energy without entropy= -672.7876296189 energy(sigma->0) = -672.78762962 d Force = 0.9485124E-02[ 0.167E-03, 0.188E-01] d Energy = 0.9456353E-02 0.288E-04 d Force = 0.2355967E+02[ 0.236E+02, 0.236E+02] d Ewald = 0.2355970E+02-0.255E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7199858E-01 (-0.2757066E+01) number of electron 560.0000028 magnetization augmentation part 34.6031686 magnetization free energy = -0.663544520347E+03 energy without entropy= -0.663544520347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5910760E-01 (-0.6766936E-01) number of electron 560.0000028 magnetization augmentation part 34.6190213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 0.9123 free energy = -0.663603627942E+03 energy without entropy= -0.663603627942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4281846E-02 (-0.1827591E-02) number of electron 560.0000028 magnetization augmentation part 34.6082030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.0577 1.8802 free energy = -0.663599346096E+03 energy without entropy= -0.663599346096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1663175E-02 (-0.1288243E-02) number of electron 560.0000028 magnetization augmentation part 34.6004984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 2.2842 0.9731 0.9731 free energy = -0.663597682921E+03 energy without entropy= -0.663597682921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4723711E-04 (-0.2547859E-03) number of electron 560.0000028 magnetization augmentation part 34.6027161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.5056 0.8274 1.0760 1.0760 free energy = -0.663597635684E+03 energy without entropy= -0.663597635684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2061182E-04 (-0.8076158E-04) number of electron 560.0000028 magnetization augmentation part 34.6027161 magnetization free energy = -0.663597656295E+03 energy without entropy= -0.663597656295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1644 2 -38.7260 3 -38.7372 4 -38.7372 5 -38.0072 6 -39.1225 7 -38.8799 8 -38.8799 9 -43.1977 10 -43.1977 11 -44.7813 12 -44.7813 13 -45.3864 14 -44.6050 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0.308610 -0.167610 -0.091287 0.76706 14.42895 0.94370 0.308610 0.167610 -0.091287 2.30039 1.52759 0.54318 -0.193578 0.243332 0.024212 2.30039 14.52801 0.54318 -0.193578 -0.243332 0.024212 7.44305 2.03000 3.87835 -0.021709 -0.045317 -0.001983 7.44305 14.02560 3.87835 -0.021709 0.045317 -0.001983 7.23013 3.27269 2.95820 -0.107221 -0.076114 0.061505 7.23013 12.78291 2.95820 -0.107221 0.076114 0.061505 5.60259 0.00000 5.73201 -0.053172 0.000000 -0.135401 4.53755 0.00000 6.86565 -0.269676 0.000000 0.033298 ----------------------------------------------------------------------------------- total drift: -0.218900 0.000000 -0.105373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.9128081271 eV energy without entropy= -672.9128081271 energy(sigma->0) = -672.91280813 d Force = 0.1249928E+00[ 0.835E-01, 0.166E+00] d Energy = 0.1251785E+00-0.186E-03 d Force = 0.4951621E+02[ 0.497E+02, 0.494E+02] d Ewald = 0.4951629E+02-0.773E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.125179 1 .order -0.124993 -0.166481 -0.083505 (g-gl).g = 0.468E+00 g.g = 0.460E+00 gl.gl = 0.641E+00 g(Force) = 0.460E+00 g(Stress)= 0.000E+00 ortho = 0.148E-02 gamma = 0.72970 trial = 0.36134 opt step = 0.72498 (harmonic = 0.72498) maximal distance =0.04360297 next E = -672.954641 (d E = -0.16701) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1238869E-01 (-0.2792601E+01) number of electron 560.0000008 magnetization augmentation part 34.5929836 magnetization free energy = -0.663585246994E+03 energy without entropy= -0.663585246994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5987290E-01 (-0.6859485E-01) number of electron 560.0000008 magnetization augmentation part 34.6094800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 0.9289 free energy = -0.663645119890E+03 energy without entropy= -0.663645119890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4354961E-02 (-0.1861162E-02) number of electron 560.0000008 magnetization augmentation part 34.5981812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 1.0532 1.8910 free energy = -0.663640764929E+03 energy without entropy= -0.663640764929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1700138E-02 (-0.1218996E-02) number of electron 560.0000008 magnetization augmentation part 34.5904818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 2.2836 0.9738 0.9738 free energy = -0.663639064790E+03 energy without entropy= -0.663639064790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1080286E-04 (-0.2433363E-03) number of electron 560.0000008 magnetization augmentation part 34.5928116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.5170 0.8280 1.0764 1.0764 free energy = -0.663639053987E+03 energy without entropy= -0.663639053987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3387786E-04 (-0.7459306E-04) number of electron 560.0000008 magnetization augmentation part 34.5928116 magnetization free energy = -0.663639087865E+03 energy without entropy= -0.663639087865E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1596 2 -38.7210 3 -38.7354 4 -38.7354 5 -37.9768 6 -39.1226 7 -38.8764 8 -38.8764 9 -43.2111 10 -43.2111 11 -44.7369 12 -44.7369 13 -45.3672 14 -44.6103 15 -43.2812 16 -43.2812 17 -98.0714 18 -98.0714 19 -97.7264 20 -97.7264 21 -99.8788 22 -99.8788 23 -98.9077 24 -98.9077 25 -97.5023 26 -96.7819 27 -96.6320 28 -96.6320 29 -98.3278 30 -98.3017 31 -96.7635 32 -96.7635 33 -77.6319 34 -77.6319 35 -77.7038 36 -77.7038 37 -77.6795 38 -77.6795 39 -77.4344 40 -77.4344 41 -77.1368 42 -77.1368 43 -77.3320 44 -77.3320 45 -77.9398 46 -77.9398 47 -77.2732 48 -77.2732 49 -76.6291 50 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-.126E-12 0.465E-11 0.280E+02 0.000E+00 -.865E+02 0.509E-01 -.201E-11 0.691E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93582 8.02780 4.04788 -0.043191 0.000000 -0.058284 4.73526 8.02780 6.38256 -0.015468 0.000000 0.008266 5.55287 13.15720 5.92323 0.032081 0.120482 0.002959 5.55287 2.89840 5.92323 0.032081 -0.120482 0.002959 0.90579 0.00000 7.43755 0.353125 0.000000 0.079904 3.23032 0.00000 3.75657 0.239968 0.000000 0.066971 2.97096 4.99101 4.42158 -0.000805 0.005004 -0.081174 2.97096 11.06459 4.42158 -0.000805 -0.005004 -0.081174 8.93730 12.00343 5.07882 -0.024397 0.130539 0.151309 8.93730 4.05217 5.07882 -0.024397 -0.130539 0.151309 1.84368 3.83056 1.40114 -0.012610 -0.081588 0.128405 1.84368 12.22504 1.40114 -0.012610 0.081588 0.128405 0.78362 8.02780 1.15171 0.061790 0.000000 0.038796 5.77549 0.00000 1.40609 0.028981 0.000000 0.189319 6.45654 12.12922 9.05126 -0.196257 -0.005125 0.138595 6.45654 3.92638 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-0.128678 4.53195 0.00000 6.86723 -0.275063 0.000000 0.032217 ----------------------------------------------------------------------------------- total drift: 0.012739 0.000000 -0.137247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.9543630527 eV energy without entropy= -672.9543630527 energy(sigma->0) = -672.95436305 d Force = 0.4164489E-01[-0.748E-03, 0.840E-01] d Energy = 0.4155493E-01 0.900E-04 d Force = 0.5015165E+02[ 0.503E+02, 0.500E+02] d Ewald = 0.5015182E+02-0.170E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7495121E-01 (-0.1933373E+01) number of electron 559.9999968 magnetization augmentation part 34.6002461 magnetization free energy = -0.663714005195E+03 energy without entropy= -0.663714005195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4038624E-01 (-0.4585177E-01) number of electron 559.9999968 magnetization augmentation part 34.6053116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.663754391436E+03 energy without entropy= -0.663754391436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2210811E-02 (-0.1242403E-02) number of electron 559.9999968 magnetization augmentation part 34.6007780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 1.0962 1.5866 free energy = -0.663752180625E+03 energy without entropy= -0.663752180625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9383337E-03 (-0.4997056E-03) number of electron 559.9999968 magnetization augmentation part 34.5988137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 2.0488 0.9702 0.9702 free energy = -0.663751242291E+03 energy without entropy= -0.663751242291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3401007E-04 (-0.9999050E-04) number of electron 559.9999968 magnetization augmentation part 34.5988137 magnetization free energy = -0.663751276301E+03 energy without entropy= -0.663751276301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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-0.005454 5.55189 13.15726 5.92654 0.030120 0.131868 0.002017 5.55189 2.89834 5.92654 0.030120 -0.131868 0.002017 0.92717 0.00000 7.45135 0.332188 0.000000 0.097965 3.24246 0.00000 3.75589 0.185844 0.000000 0.063248 2.97358 4.99436 4.42037 -0.008176 0.003676 -0.082728 2.97358 11.06124 4.42037 -0.008176 -0.003676 -0.082728 8.93558 12.00499 5.08511 -0.009873 0.127521 0.098337 8.93558 4.05061 5.08511 -0.009873 -0.127521 0.098337 1.84196 3.82411 1.41033 -0.099783 -0.065470 0.132193 1.84196 12.23149 1.41033 -0.099783 0.065470 0.132193 0.78627 8.02780 1.15921 0.122213 0.000000 0.020980 5.77075 0.00000 1.40917 0.048688 0.000000 0.141614 6.45524 12.12244 9.04730 -0.109800 0.115543 0.135084 6.45524 3.93316 9.04730 -0.109800 -0.115543 0.135084 8.40254 13.39143 7.93092 0.037341 0.268486 -0.074370 8.40254 2.66417 7.93092 0.037341 -0.268486 -0.074370 3.87530 10.84869 7.95494 0.361150 -0.038238 0.129632 3.87530 5.20691 7.95494 0.361150 0.038238 0.129632 9.54511 5.47389 2.09988 0.046136 0.017088 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14.34468 9.78664 -0.063726 -0.056860 0.023098 1.73905 1.71092 9.78664 -0.063726 0.056860 0.023098 7.42243 9.88748 9.28978 0.079339 -0.314873 0.039576 7.42243 6.16812 9.28978 0.079339 0.314873 0.039576 5.82874 9.77218 9.37898 -0.337995 -0.137711 -0.066842 5.82874 6.28342 9.37898 -0.337995 0.137711 -0.066842 0.70336 9.92903 5.90347 0.067418 -0.066537 0.030030 0.70336 6.12657 5.90347 0.067418 0.066537 0.030030 1.33728 11.04358 6.85613 -0.083978 0.015599 0.011009 1.33728 5.01202 6.85613 -0.083978 -0.015599 0.011009 2.65422 8.02780 3.44619 0.103197 0.000000 -0.001230 4.20342 8.02780 2.99493 0.161083 0.000000 0.042380 8.43647 0.00000 1.55340 0.213161 0.000000 0.100009 8.19546 0.00000 -0.02120 -0.056532 0.000000 -0.080331 6.23849 0.00000 9.57682 -0.063681 0.000000 -0.164356 4.70676 0.00000 9.81214 -0.044740 0.000000 0.114083 1.50271 2.56480 4.55795 0.162913 0.049413 -0.016491 1.50271 13.49080 4.55795 0.162913 -0.049413 -0.016491 0.36937 2.22536 3.49187 0.066864 0.048137 -0.032914 0.36937 13.83024 3.49187 0.066864 -0.048137 -0.032914 5.47286 6.04627 1.10195 -0.036196 -0.055790 0.037494 5.47286 10.00933 1.10195 -0.036196 0.055790 0.037494 6.56003 6.19405 0.05324 -0.003595 0.050746 -0.071962 6.56003 9.86155 0.05324 -0.003595 -0.050746 -0.071962 0.78874 1.59390 0.94346 0.153157 -0.194915 -0.013889 0.78874 14.46170 0.94346 0.153157 0.194915 -0.013889 2.31114 1.53576 0.54283 -0.029377 0.129785 -0.007024 2.31114 14.51984 0.54283 -0.029377 -0.129785 -0.007024 7.44085 2.02268 3.87131 0.010322 -0.035232 0.040449 7.44085 14.03292 3.87131 0.010322 0.035232 0.040449 7.21104 3.26396 2.96484 -0.080605 -0.011507 0.041167 7.21104 12.79164 2.96484 -0.080605 0.011507 0.041167 5.58943 0.00000 5.73091 -0.056871 0.000000 -0.014564 4.52438 0.00000 6.86886 -0.125283 0.000000 0.004733 ----------------------------------------------------------------------------------- total drift: -0.015289 0.000000 -0.123919 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.0660460409 eV energy without entropy= -673.0660460409 energy(sigma->0) = -673.06604604 d Force = 0.1120980E+00[ 0.860E-01, 0.138E+00] d Energy = 0.1116830E+00 0.415E-03 d Force = 0.2457802E+02[ 0.247E+02, 0.244E+02] d Ewald = 0.2457795E+02 0.724E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111683 1 .order -0.112098 -0.138155 -0.086041 (g-gl).g = 0.569E+00 g.g = 0.593E+00 gl.gl = 0.460E+00 g(Force) = 0.593E+00 g(Stress)= 0.000E+00 ortho =-0.206E-02 gamma = 1.23724 trial = 0.23383 opt step = 0.68247 (harmonic = 0.61990) maximal distance =0.06241019 next E = -673.145656 (d E = -0.19129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6631841E-01 (-0.7109134E+01) number of electron 559.9999911 magnetization augmentation part 34.6117483 magnetization free energy = -0.663684923881E+03 energy without entropy= -0.663684923881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1507776E+00 (-0.1709597E+00) number of electron 559.9999911 magnetization augmentation part 34.6253667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.663835701490E+03 energy without entropy= -0.663835701490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8556393E-02 (-0.4636892E-02) number of electron 559.9999911 magnetization augmentation part 34.6113476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 1.0898 1.5819 free energy = -0.663827145097E+03 energy without entropy= -0.663827145097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3711295E-02 (-0.1949637E-02) number of electron 559.9999911 magnetization augmentation part 34.6054090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.0380 0.9669 0.9669 free energy = -0.663823433802E+03 energy without entropy= -0.663823433802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3884562E-04 (-0.3743670E-03) number of electron 559.9999911 magnetization augmentation part 34.6055720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.3141 1.0611 1.0611 0.8259 free energy = -0.663823394956E+03 energy without entropy= -0.663823394956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5710892E-04 (-0.1005570E-03) number of electron 559.9999911 magnetization augmentation part 34.6059211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 2.4178 1.0937 1.0937 0.9185 0.9185 free energy = -0.663823452065E+03 energy without entropy= -0.663823452065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6633214E-04 (-0.9218819E-05) number of electron 559.9999911 magnetization augmentation part 34.6059211 magnetization free energy = -0.663823518397E+03 energy without entropy= -0.663823518397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1808 2 -38.8000 3 -38.7884 4 -38.7884 5 -37.9478 6 -39.1843 7 -38.8861 8 -38.8861 9 -43.2631 10 -43.2631 11 -44.6378 12 -44.6378 13 -45.3012 14 -44.5738 15 -43.2432 16 -43.2432 17 -98.0640 18 -98.0640 19 -97.8049 20 -97.8049 21 -99.8050 22 -99.8050 23 -98.9340 24 -98.9340 25 -97.5229 26 -96.8762 27 -96.6653 28 -96.6653 29 -98.3810 30 -98.3263 31 -96.7778 32 -96.7778 33 -77.7350 34 -77.7350 35 -77.7295 36 -77.7295 37 -77.6278 38 -77.6278 39 -77.4039 40 -77.4039 41 -77.2992 42 -77.2992 43 -77.2121 44 -77.2121 45 -77.9780 46 -77.9780 47 -77.4451 48 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0.00000 5.72842 -0.064931 0.000000 0.199560 4.50987 0.00000 6.87197 0.151507 0.000000 -0.044559 ----------------------------------------------------------------------------------- total drift: 0.099648 0.000000 -0.172260 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.1371288226 eV energy without entropy= -673.1371288226 energy(sigma->0) = -673.13712882 d Force = 0.7139522E-01[-0.223E-01, 0.165E+00] d Energy = 0.7108278E-01 0.312E-03 d Force = 0.4804273E+02[ 0.486E+02, 0.475E+02] d Ewald = 0.4804243E+02 0.307E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5859477E-01 (-0.2471353E+01) number of electron 559.9999913 magnetization augmentation part 34.6152538 magnetization free energy = -0.663882046840E+03 energy without entropy= -0.663882046840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5274224E-01 (-0.5988299E-01) number of electron 559.9999913 magnetization augmentation part 34.6124157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 0.9560 free energy = -0.663934789083E+03 energy without entropy= -0.663934789083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3091610E-02 (-0.1568150E-02) number of electron 559.9999913 magnetization augmentation part 34.6125494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 1.1007 1.6879 free energy = -0.663931697473E+03 energy without entropy= -0.663931697473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1126413E-02 (-0.7934175E-03) number of electron 559.9999913 magnetization augmentation part 34.6131368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 2.1018 0.9858 0.9858 free energy = -0.663930571060E+03 energy without entropy= -0.663930571060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4585759E-04 (-0.1433620E-03) number of electron 559.9999913 magnetization augmentation part 34.6125113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.4394 1.0892 1.0892 0.7882 free energy = -0.663930616917E+03 energy without entropy= -0.663930616917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5776927E-04 (-0.3992194E-04) number of electron 559.9999913 magnetization augmentation part 34.6125113 magnetization free energy = -0.663930674686E+03 energy without entropy= -0.663930674686E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1563 2 -38.7922 3 -38.8072 4 -38.8072 5 -37.9539 6 -39.2115 7 -38.8762 8 -38.8762 9 -43.2493 10 -43.2493 11 -44.6140 12 -44.6140 13 -45.2869 14 -44.5711 15 -43.2596 16 -43.2596 17 -98.0741 18 -98.0741 19 -97.8177 20 -97.8177 21 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0.82191 14.51132 0.94293 -0.131105 0.331606 0.162064 2.32548 1.55008 0.54219 0.468594 -0.217184 -0.017260 2.32548 14.50552 0.54219 0.468594 0.217184 -0.017260 7.43824 2.01184 3.86315 0.047807 -0.053172 0.086356 7.43824 14.04376 3.86315 0.047807 0.053172 0.086356 7.18325 3.25205 2.97489 -0.015744 0.049108 0.061790 7.18325 12.80355 2.97489 -0.015744 -0.049108 0.061790 5.57023 0.00000 5.72915 -0.062222 0.000000 0.149465 4.50328 0.00000 6.87325 0.078865 0.000000 -0.046902 ----------------------------------------------------------------------------------- total drift: -0.041130 0.000000 -0.181425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.2409132525 eV energy without entropy= -673.2409132525 energy(sigma->0) = -673.24091325 d Force = 0.1031156E+00[ 0.790E-01, 0.127E+00] d Energy = 0.1037844E+00-0.669E-03 d Force = 0.2641193E+02[ 0.266E+02, 0.262E+02] d Ewald = 0.2641220E+02-0.268E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.103784 1 .order -0.103116 -0.127269 -0.078962 (g-gl).g = 0.676E+00 g.g = 0.628E+00 gl.gl = 0.593E+00 g(Force) = 0.628E+00 g(Stress)= 0.000E+00 ortho =-0.497E-01 gamma = 1.13976 trial = 0.22276 opt step = 0.52707 (harmonic = 0.58689) maximal distance =0.06275567 next E = -673.296553 (d E = -0.15942) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2368606E-01 (-0.4609148E+01) number of electron 559.9999941 magnetization augmentation part 34.6235722 magnetization free energy = -0.663906930858E+03 energy without entropy= -0.663906930858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9905066E-01 (-0.1125684E+00) number of electron 559.9999940 magnetization augmentation part 34.6216648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 0.9632 free energy = -0.664005981520E+03 energy without entropy= -0.664005981520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5907787E-02 (-0.2947641E-02) number of electron 559.9999941 magnetization augmentation part 34.6199516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 1.0931 1.7052 free energy = -0.664000073733E+03 energy without entropy= -0.664000073733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2228200E-02 (-0.1501291E-02) number of electron 559.9999940 magnetization augmentation part 34.6195555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.1057 0.9867 0.9867 free energy = -0.663997845533E+03 energy without entropy= -0.663997845533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3002466E-04 (-0.2661274E-03) number of electron 559.9999940 magnetization augmentation part 34.6190606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 2.4311 1.0867 1.0867 0.7862 free energy = -0.663997815508E+03 energy without entropy= -0.663997815508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2056883E-04 (-0.7537996E-04) number of electron 559.9999940 magnetization augmentation part 34.6190606 magnetization free energy = -0.663997836077E+03 energy without entropy= -0.663997836077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1165 2 -38.7679 3 -38.8291 4 -38.8291 5 -37.9649 6 -39.2469 7 -38.8588 8 -38.8588 9 -43.2276 10 -43.2276 11 -44.5855 12 -44.5855 13 -45.2768 14 -44.5677 15 -43.2798 16 -43.2798 17 -98.0903 18 -98.0903 19 -97.8296 20 -97.8296 21 -99.7047 22 -99.7047 23 -98.9032 24 -98.9032 25 -97.5073 26 -96.8585 27 -96.7164 28 -96.7164 29 -98.4285 30 -98.3567 31 -96.7437 32 -96.7437 33 -77.8752 34 -77.8752 35 -77.6445 36 -77.6445 37 -77.7356 38 -77.7356 39 -77.4974 40 -77.4974 41 -77.3262 42 -77.3262 43 -77.2545 44 -77.2545 45 -77.9638 46 -77.9638 47 -77.3834 48 -77.3834 49 -76.7175 50 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0.00000 293 2.3999 0.00000 294 2.4336 0.00000 295 2.4424 0.00000 296 2.4917 0.00000 297 2.6308 0.00000 298 2.6845 0.00000 299 2.6914 0.00000 300 2.7289 0.00000 301 2.8397 0.00000 302 2.9242 0.00000 303 2.9698 0.00000 304 3.0224 0.00000 305 3.0338 0.00000 306 3.0596 0.00000 307 3.1201 0.00000 308 3.1354 0.00000 309 3.2243 0.00000 310 3.2478 0.00000 311 3.2984 0.00000 312 3.3446 0.00000 313 3.4050 0.00000 314 3.4412 0.00000 315 3.4598 0.00000 316 3.5081 0.00000 317 3.5618 0.00000 318 3.5816 0.00000 319 3.5921 0.00000 320 3.6349 0.00000 321 3.6564 0.00000 322 3.6786 0.00000 323 3.7078 0.00000 324 3.7596 0.00000 325 3.7813 0.00000 326 3.8145 0.00000 327 3.8490 0.00000 328 3.8671 0.00000 329 3.8818 0.00000 330 3.9068 0.00000 331 3.9156 0.00000 332 3.9948 0.00000 333 4.0003 0.00000 334 4.0316 0.00000 335 4.0380 0.00000 336 4.1032 0.00000 337 4.1679 0.00000 338 4.1749 0.00000 339 4.1962 0.00000 340 4.2119 0.00000 341 4.2372 0.00000 342 4.2704 0.00000 343 4.2860 0.00000 344 4.2973 0.00000 345 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0.810E-12 0.114E-12 -.284E-11 0.341E+02 0.000E+00 -.750E+02 -.125E+00 0.959E-12 0.178E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94291 8.02780 4.04200 -0.001758 0.000000 -0.081196 4.73625 8.02780 6.38930 -0.024051 0.000000 -0.047835 5.54822 13.16132 5.94082 0.021444 0.114345 -0.065761 5.54822 2.89428 5.94082 0.021444 -0.114345 -0.065761 1.03095 0.00000 7.51674 0.252300 0.000000 0.174421 3.29979 0.00000 3.75419 -0.006996 0.000000 0.037548 2.98491 5.00960 4.41269 0.009336 0.022282 -0.060298 2.98491 11.04600 4.41269 0.009336 -0.022282 -0.060298 8.92782 12.01491 5.11325 0.003074 -0.000196 -0.186052 8.92782 4.04069 5.11325 0.003074 0.000196 -0.186052 1.82757 3.79451 1.45548 -0.248670 -0.087397 0.149659 1.82757 12.26109 1.45548 -0.248670 0.087397 0.149659 0.80421 8.02780 1.19227 0.278475 0.000000 -0.085093 5.75180 0.00000 1.42419 0.066430 0.000000 -0.111124 6.45063 12.10111 9.03290 0.176353 0.394340 0.114566 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-0.054385 8.31514 11.94357 8.34260 0.225921 0.215284 -0.207101 8.31514 4.11203 8.34260 0.225921 -0.215284 -0.207101 6.99049 13.90473 8.17529 0.055387 -0.186791 0.264869 6.99049 2.15087 8.17529 0.055387 0.186791 0.264869 9.40056 14.11250 8.70250 0.009891 0.248540 0.226893 9.40056 1.94310 8.70250 0.009891 -0.248540 0.226893 4.31463 9.60319 8.64495 0.023886 0.042522 0.115491 4.31463 6.45241 8.64495 0.023886 -0.042522 0.115491 2.43672 11.07133 8.05700 -0.034845 0.043918 0.068370 2.43672 4.98427 8.05700 -0.034845 -0.043918 0.068370 8.69151 13.50586 6.45918 -0.080684 -0.107503 -0.122235 8.69151 2.54974 6.45918 -0.080684 0.107503 -0.122235 4.32274 10.78158 6.52713 0.099303 -0.036046 0.122633 4.32274 5.27402 6.52713 0.099303 0.036046 0.122633 1.02246 8.02780 9.56733 0.092093 0.000000 -0.248745 2.53526 8.02780 0.30589 -0.117343 0.000000 0.080222 7.39287 10.83191 5.78785 -0.164465 0.075956 -0.199113 7.39287 5.22369 5.78785 -0.164465 -0.075956 -0.199113 2.67439 14.37993 9.50766 0.124534 -0.105321 -0.075809 2.67439 1.67567 9.50766 0.124534 0.105321 -0.075809 6.62984 10.27441 9.72583 -0.207546 -0.650941 -0.089074 6.62984 5.78119 9.72583 -0.207546 0.650941 -0.089074 0.75247 10.89797 6.03137 0.032084 -0.048751 0.062794 0.75247 5.15763 6.03137 0.032084 0.048751 0.062794 3.29738 8.02780 2.64496 0.207661 0.000000 -0.022044 3.70963 3.68324 1.09917 0.321006 0.118879 -0.024475 3.70963 12.37236 1.09917 0.321006 -0.118879 -0.024475 9.43219 4.20530 1.34402 -0.167009 -0.078124 -0.082438 9.43219 11.85030 1.34402 -0.167009 0.078124 -0.082438 1.46762 5.71710 2.18564 0.009108 0.008166 -0.292013 1.46762 10.33850 2.18564 0.009108 -0.008166 -0.292013 9.00000 6.63584 1.32264 0.136312 0.049686 0.082422 9.00000 9.41976 1.32264 0.136312 -0.049686 0.082422 4.23971 1.31884 1.25767 -0.012599 -0.062996 -0.024666 4.23971 14.73676 1.25767 -0.012599 0.062996 -0.024666 6.02193 2.90684 1.55279 0.124880 0.120981 0.021378 6.02193 13.14876 1.55279 0.124880 -0.120981 0.021378 8.97820 5.43647 3.43538 -0.140226 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0.000000 0.313614 6.20979 0.00000 9.57807 -0.185757 0.000000 -0.079745 4.67717 0.00000 9.84909 -0.065911 0.000000 0.048818 1.52602 2.58719 4.52797 0.123079 0.059252 -0.014858 1.52602 13.46841 4.52797 0.123079 -0.059252 -0.014858 0.37802 2.24902 3.48743 -0.031454 -0.037436 -0.103727 0.37802 13.80658 3.48743 -0.031454 0.037436 -0.103727 5.47092 6.03015 1.09552 -0.049943 -0.042833 0.073443 5.47092 10.02545 1.09552 -0.049943 0.042833 0.073443 6.53387 6.20525 0.02676 -0.022760 0.059391 -0.069742 6.53387 9.85035 0.02676 -0.022760 -0.059391 -0.069742 0.83727 1.51655 0.94406 -0.149615 -0.303601 0.169499 0.83727 14.53905 0.94406 -0.149615 0.303601 0.169499 2.33718 1.55486 0.54191 0.422164 -0.174279 -0.045743 2.33718 14.50074 0.54191 0.422164 0.174279 -0.045743 7.43730 2.00611 3.85981 0.061224 -0.069330 0.102061 7.43730 14.04949 3.85981 0.061224 0.069330 0.102061 7.16907 3.24648 2.98022 0.030006 0.069734 0.094283 7.16907 12.80912 2.98022 0.030006 -0.069734 0.094283 5.56014 0.00000 5.73016 -0.060089 0.000000 0.080444 4.49428 0.00000 6.87500 -0.019882 0.000000 -0.051999 ----------------------------------------------------------------------------------- total drift: -0.071764 0.000000 -0.120069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.3033385588 eV energy without entropy= -673.3033385588 energy(sigma->0) = -673.30333856 d Force = 0.6158528E-01[ 0.153E-01, 0.108E+00] d Energy = 0.6242531E-01-0.840E-03 d Force = 0.3663893E+02[ 0.370E+02, 0.363E+02] d Ewald = 0.3663987E+02-0.938E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7984306E-01 (-0.1087353E+01) number of electron 559.9999943 magnetization augmentation part 34.6265104 magnetization free energy = -0.664077658570E+03 energy without entropy= -0.664077658570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2351035E-01 (-0.2825878E-01) number of electron 559.9999943 magnetization augmentation part 34.6271259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 1.0247 free energy = -0.664101168921E+03 energy without entropy= -0.664101168921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1528065E-02 (-0.9477796E-03) number of electron 559.9999943 magnetization augmentation part 34.6276047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 1.0919 1.6733 free energy = -0.664099640857E+03 energy without entropy= -0.664099640857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5321548E-03 (-0.3499241E-03) number of electron 559.9999943 magnetization augmentation part 34.6275912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 2.1611 0.9958 0.9958 free energy = -0.664099108702E+03 energy without entropy= -0.664099108702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7539114E-05 (-0.6795534E-04) number of electron 559.9999943 magnetization augmentation part 34.6275912 magnetization free energy = -0.664099116241E+03 energy without entropy= -0.664099116241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1065 2 -38.7632 3 -38.8433 4 -38.8433 5 -37.9616 6 -39.2622 7 -38.8671 8 -38.8671 9 -43.2426 10 -43.2426 11 -44.5688 12 -44.5688 13 -45.2400 14 -44.5693 15 -43.3093 16 -43.3093 17 -98.1102 18 -98.1102 19 -97.8248 20 -97.8248 21 -99.6794 22 -99.6794 23 -98.8906 24 -98.8906 25 -97.5139 26 -96.8628 27 -96.7409 28 -96.7409 29 -98.4392 30 -98.3419 31 -96.7303 32 -96.7303 33 -77.8330 34 -77.8330 35 -77.7009 36 -77.7009 37 -77.7545 38 -77.7545 39 -77.4711 40 -77.4711 41 -77.2960 42 -77.2960 43 -77.3160 44 -77.3160 45 -77.9932 46 -77.9932 47 -77.3903 48 -77.3903 49 -76.7398 50 -79.6717 51 -78.8766 52 -78.8766 53 -77.0103 54 -77.0103 55 -78.8071 56 -78.8071 57 -78.7978 58 -78.7978 59 -78.7769 60 -78.7649 61 -78.7649 62 -79.2017 63 -79.2017 64 -79.3477 65 -79.3477 66 -79.4728 67 -79.4728 68 -78.8031 69 -78.8031 70 -78.3298 71 -78.3298 72 -79.1937 73 -79.1937 74 -78.2936 75 -78.2936 76 -80.3066 77 -76.4897 78 -79.5157 79 -79.5157 80 -77.3977 81 -77.3977 82 -80.2860 83 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-0.044465 5.54806 13.16388 5.94193 0.012504 0.103722 -0.061658 5.54806 2.89172 5.94193 0.012504 -0.103722 -0.061658 1.05025 0.00000 7.52895 0.243265 0.000000 0.190526 3.30829 0.00000 3.75460 -0.040648 0.000000 0.021184 2.98663 5.01213 4.41051 0.020312 0.024990 -0.059105 2.98663 11.04347 4.41051 0.020312 -0.024990 -0.059105 8.92674 12.01666 5.11476 0.000045 -0.029919 -0.230098 8.92674 4.03894 5.11476 0.000045 0.029919 -0.230098 1.82137 3.78897 1.46448 -0.185463 -0.102896 0.128800 1.82137 12.26663 1.46448 -0.185463 0.102896 0.128800 0.81127 8.02780 1.19582 0.213528 0.000000 -0.084738 5.75022 0.00000 1.42496 0.039776 0.000000 -0.141375 6.45251 12.10440 9.03275 0.095691 0.290892 0.129914 6.45251 3.95120 9.03275 0.095691 -0.290892 0.129914 8.40374 13.40019 7.93629 0.289916 -0.086647 -0.049533 8.40374 2.65541 7.93629 0.289916 0.086647 -0.049533 3.87829 10.84750 7.95755 0.041322 -0.176506 -0.095011 3.87829 5.20810 7.95755 0.041322 0.176506 -0.095011 9.56237 5.47968 2.09713 -0.152632 -0.062751 0.063163 9.56237 10.57592 2.09713 -0.152632 0.062751 0.063163 4.59611 2.70950 1.82151 0.081432 0.099184 0.061898 4.59611 13.34610 1.82151 0.081432 -0.099184 0.061898 1.36980 8.02780 4.87343 0.031592 0.000000 0.066182 7.75885 8.02780 7.22876 0.037477 0.000000 0.062596 2.59651 14.01989 5.90637 0.048510 -0.029637 -0.026264 2.59651 2.03571 5.90637 0.048510 0.029637 -0.026264 6.45545 0.00000 3.70377 0.076187 0.000000 -0.024193 0.41307 0.00000 2.62626 -0.156334 0.000000 -0.216268 5.66565 6.09499 3.51890 -0.030626 0.032863 0.053506 5.66565 9.96061 3.51890 -0.030626 -0.032863 0.053506 4.59840 12.03696 8.58476 -0.102895 0.159302 -0.055810 4.59840 4.01864 8.58476 -0.102895 -0.159302 -0.055810 8.31637 11.94739 8.34307 0.222873 -0.006385 -0.166211 8.31637 4.10821 8.34307 0.222873 0.006385 -0.166211 6.99329 13.90478 8.17744 0.050924 -0.171779 0.238910 6.99329 2.15082 8.17744 0.050924 0.171779 0.238910 9.40537 14.11128 8.70462 -0.158619 0.124013 0.065759 9.40537 1.94432 8.70462 -0.158619 -0.124013 0.065759 4.31195 9.60319 8.64735 -0.061605 0.076994 0.063872 4.31195 6.45241 8.64735 -0.061605 -0.076994 0.063872 2.43885 11.07683 8.05826 -0.359916 0.036569 0.055796 2.43885 4.97877 8.05826 -0.359916 -0.036569 0.055796 8.68970 13.50228 6.45740 -0.064023 -0.076739 -0.083497 8.68970 2.55332 6.45740 -0.064023 0.076739 -0.083497 4.32473 10.77914 6.52908 0.030972 -0.043412 0.055882 4.32473 5.27646 6.52908 0.030972 0.043412 0.055882 1.01573 8.02780 9.56599 -0.039982 0.000000 0.014723 2.53471 8.02780 0.30263 0.103659 0.000000 -0.061904 7.38986 10.83548 5.78722 -0.058652 0.053589 -0.043148 7.38986 5.22012 5.78722 -0.058652 -0.053589 -0.043148 2.67595 14.38253 9.50415 -0.073402 -0.113832 -0.013042 2.67595 1.67307 9.50415 -0.073402 0.113832 -0.013042 6.62655 10.26661 9.72574 -0.100015 -0.318824 0.054452 6.62655 5.78899 9.72574 -0.100015 0.318824 0.054452 0.75290 10.89706 6.03116 0.014056 0.036709 0.045723 0.75290 5.15854 6.03116 0.014056 -0.036709 0.045723 3.30306 8.02780 2.64133 0.078641 0.000000 -0.023394 3.71165 3.68711 1.10276 0.137346 0.212649 -0.072502 3.71165 12.36849 1.10276 0.137346 -0.212649 -0.072502 9.43266 4.20677 1.34049 -0.153606 -0.039220 0.000493 9.43266 11.84883 1.34049 -0.153606 0.039220 0.000493 1.46773 5.71734 2.18789 0.059381 -0.017148 -0.250066 1.46773 10.33826 2.18789 0.059381 0.017148 -0.250066 9.00438 6.63513 1.32241 0.144646 0.060410 0.114281 9.00438 9.42047 1.32241 0.144646 -0.060410 0.114281 4.23927 1.32287 1.25639 -0.004949 -0.066784 -0.017877 4.23927 14.73273 1.25639 -0.004949 0.066784 -0.017877 6.01893 2.91487 1.55453 0.150647 0.110085 0.024338 6.01893 13.14073 1.55453 0.150647 -0.110085 0.024338 8.97655 5.43652 3.43347 -0.180477 -0.011504 0.099624 8.97655 10.61908 3.43347 -0.180477 0.011504 0.099624 4.23781 2.73530 3.25111 -0.000133 -0.112432 0.143974 4.23781 13.32030 3.25111 -0.000133 0.112432 0.143974 7.69645 0.00000 0.79427 0.051259 0.000000 0.117547 5.54520 0.00000 10.29469 0.055987 0.000000 -0.068482 0.91404 3.01321 3.79713 0.050624 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-0.064072 -0.034411 1.75117 1.73559 9.80975 0.076474 0.064072 -0.034411 7.39764 9.81300 9.33023 -0.080791 -0.095664 0.086401 7.39764 6.24260 9.33023 -0.080791 0.095664 0.086401 5.79147 9.78070 9.42196 0.029556 0.045647 0.020434 5.79147 6.27490 9.42196 0.029556 -0.045647 0.020434 0.71402 9.92124 5.90046 0.078316 0.079370 0.039446 0.71402 6.13436 5.90046 0.078316 -0.079370 0.039446 1.32390 11.05603 6.85549 -0.066100 -0.044693 -0.029895 1.32390 4.99957 6.85549 -0.066100 0.044693 -0.029895 2.68608 8.02780 3.42560 0.132481 0.000000 0.003607 4.23077 8.02780 2.95584 0.111372 0.000000 0.056772 8.46091 0.00000 1.48394 -0.550986 0.000000 -0.359819 8.11310 0.00000 -0.08519 -0.197824 0.000000 0.076767 6.20349 0.00000 9.57601 -0.153848 0.000000 -0.099015 4.67179 0.00000 9.85527 0.045749 0.000000 0.109291 1.53159 2.59132 4.52351 0.092054 0.065873 -0.038599 1.53159 13.46428 4.52351 0.092054 -0.065873 -0.038599 0.37892 2.25198 3.48519 -0.012820 -0.015678 -0.095559 0.37892 13.80362 3.48519 -0.012820 0.015678 -0.095559 5.46978 6.02705 1.09608 -0.032080 -0.026191 -0.003932 5.46978 10.02855 1.09608 -0.032080 0.026191 -0.003932 6.53029 6.20785 0.02171 -0.065797 0.059113 -0.053844 6.53029 9.84775 0.02171 -0.065797 -0.059113 -0.053844 0.84194 1.50027 0.94687 0.025184 -0.139201 0.052359 0.84194 14.55533 0.94687 0.025184 0.139201 0.052359 2.34808 1.55456 0.54116 0.120851 0.023823 -0.073310 2.34808 14.50104 0.54116 0.120851 -0.023823 -0.073310 7.43772 2.00265 3.85975 0.057711 -0.072304 0.089497 7.43772 14.05295 3.85975 0.057711 0.072304 0.089497 7.16328 3.24499 2.98384 0.008128 0.077179 0.043033 7.16328 12.81061 2.98384 0.008128 -0.077179 0.043033 5.55491 0.00000 5.73170 -0.052397 0.000000 -0.074711 4.49007 0.00000 6.87506 -0.132485 0.000000 -0.046619 ----------------------------------------------------------------------------------- total drift: -0.058393 0.000000 -0.052097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.4055162505 eV energy without entropy= -673.4055162505 energy(sigma->0) = -673.40551625 d Force = 0.1021548E+00[ 0.729E-01, 0.131E+00] d Energy = 0.1021777E+00-0.229E-04 d Force = 0.9616236E+01[ 0.957E+01, 0.966E+01] d Ewald = 0.9616237E+01-0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.102178 1 .order -0.102155 -0.131399 -0.072910 (g-gl).g = 0.295E+00 g.g = 0.440E+00 gl.gl = 0.628E+00 g(Force) = 0.440E+00 g(Stress)= 0.000E+00 ortho = 0.503E-01 gamma = 0.46932 trial = 0.28362 opt step = 0.63718 (harmonic = 0.63718) maximal distance =0.04336080 next E = -673.450937 (d E = -0.14760) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9891706E-02 (-0.1687418E+01) number of electron 559.9999951 magnetization augmentation part 34.6372447 magnetization free energy = -0.664109000408E+03 energy without entropy= -0.664109000408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3677828E-01 (-0.4420515E-01) number of electron 559.9999951 magnetization augmentation part 34.6382595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0271 1.0271 free energy = -0.664145778691E+03 energy without entropy= -0.664145778691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2514949E-02 (-0.1457333E-02) number of electron 559.9999951 magnetization augmentation part 34.6383199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 1.0806 1.6932 free energy = -0.664143263742E+03 energy without entropy= -0.664143263742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8669050E-03 (-0.5648514E-03) number of electron 559.9999951 magnetization augmentation part 34.6379229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.1744 1.0024 1.0024 free energy = -0.664142396837E+03 energy without entropy= -0.664142396837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2787557E-04 (-0.1089524E-03) number of electron 559.9999951 magnetization augmentation part 34.6377179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 2.4188 1.0955 1.0955 0.8223 free energy = -0.664142368962E+03 energy without entropy= -0.664142368962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4211513E-04 (-0.2599385E-04) number of electron 559.9999951 magnetization augmentation part 34.6377179 magnetization free energy = -0.664142411077E+03 energy without entropy= -0.664142411077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.1000 2 -38.7582 3 -38.8615 4 -38.8615 5 -37.9523 6 -39.2820 7 -38.8828 8 -38.8828 9 -43.2683 10 -43.2683 11 -44.5479 12 -44.5479 13 -45.1943 14 -44.5735 15 -43.3468 16 -43.3468 17 -98.1352 18 -98.1352 19 -97.8201 20 -97.8201 21 -99.6501 22 -99.6501 23 -98.8757 24 -98.8757 25 -97.5290 26 -96.8729 27 -96.7710 28 -96.7710 29 -98.4547 30 -98.3263 31 -96.7186 32 -96.7186 33 -77.7738 34 -77.7738 35 -77.7639 36 -77.7639 37 -77.7733 38 -77.7733 39 -77.4447 40 -77.4447 41 -77.2650 42 -77.2650 43 -77.3894 44 -77.3894 45 -78.0303 46 -78.0303 47 -77.3999 48 -77.3999 49 -76.7694 50 -79.6407 51 -78.8990 52 -78.8990 53 -77.0360 54 -77.0360 55 -78.8243 56 -78.8243 57 -78.8464 58 -78.8464 59 -78.7682 60 -78.7673 61 -78.7673 62 -79.1571 63 -79.1571 64 -79.3368 65 -79.3368 66 -79.4035 67 -79.4035 68 -78.7879 69 -78.7879 70 -78.2998 71 -78.2998 72 -79.2093 73 -79.2093 74 -78.3031 75 -78.3031 76 -80.3463 77 -76.5104 78 -79.5417 79 -79.5417 80 -77.3719 81 -77.3719 82 -80.2238 83 -80.2238 84 -79.2971 85 -79.2971 86 -78.2338 87 -40.9035 88 -40.9380 89 -42.1681 90 -43.4675 91 -41.9790 92 -41.9790 93 -42.3173 94 -42.3173 95 -40.8539 96 -40.8539 97 -41.0011 98 -41.0011 99 -42.6177 100 -42.6177 101 -41.7078 102 -41.7078 103 -42.5183 104 -42.5183 105 -41.5647 106 -41.5647 107 -42.2321 108 -42.3588 109 -43.1401 110 -44.4153 111 -40.5465 112 -40.3387 113 -41.8381 114 -41.8381 115 -43.2865 116 -43.2865 117 -41.1734 118 -41.1734 119 -41.5342 120 -41.5342 121 -43.6400 122 -43.6400 123 -43.4512 124 -43.4512 125 -42.9829 126 -42.9829 127 -42.5029 128 -42.5029 129 -42.4778 130 -42.2233 E-fermi : -2.9578 XC(G=0): -4.2332 alpha+bet : -3.3226 Fermi energy: -2.9577576438 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0233 2.00000 2 -31.8373 2.00000 3 -31.6422 2.00000 4 -31.6420 2.00000 5 -31.5943 2.00000 6 -31.5940 2.00000 7 -31.4867 2.00000 8 -30.6981 2.00000 9 -28.1877 2.00000 10 -28.1764 2.00000 11 -27.3518 2.00000 12 -27.3407 2.00000 13 -26.5693 2.00000 14 -26.5687 2.00000 15 -26.2644 2.00000 16 -26.2637 2.00000 17 -24.9006 2.00000 18 -24.8167 2.00000 19 -24.8034 2.00000 20 -24.2754 2.00000 21 -24.1567 2.00000 22 -24.1538 2.00000 23 -24.1341 2.00000 24 -24.1062 2.00000 25 -24.0005 2.00000 26 -23.9493 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0.158076 -0.105442 0.71724 9.92261 5.90097 0.067074 -0.035612 0.020041 0.71724 6.13299 5.90097 0.067074 0.035612 0.020041 1.32056 11.05719 6.85473 -0.050004 -0.035403 0.002768 1.32056 4.99841 6.85473 -0.050004 0.035403 0.002768 2.69288 8.02780 3.42317 0.174057 0.000000 -0.054191 4.23571 8.02780 2.95031 0.213641 0.000000 0.084082 8.45216 0.00000 1.46323 -0.206020 0.000000 -0.034012 8.09439 0.00000 -0.08996 -0.031864 0.000000 -0.225444 6.19564 0.00000 9.57344 -0.118636 0.000000 -0.119831 4.66509 0.00000 9.86297 0.181223 0.000000 0.182407 1.53853 2.59646 4.51796 0.052123 0.074619 -0.067479 1.53853 13.45914 4.51796 0.052123 -0.074619 -0.067479 0.38004 2.25566 3.48240 0.013028 0.016285 -0.083372 0.38004 13.79994 3.48240 0.013028 -0.016285 -0.083372 5.46837 6.02318 1.09678 -0.011167 -0.002391 -0.105419 5.46837 10.03242 1.09678 -0.011167 0.002391 -0.105419 6.52584 6.21109 0.01541 -0.123304 0.059340 -0.032983 6.52584 9.84451 0.01541 -0.123304 -0.059340 -0.032983 0.84777 1.47997 0.95038 0.231061 0.071715 -0.089479 0.84777 14.57563 0.95038 0.231061 -0.071715 -0.089479 2.36165 1.55420 0.54022 -0.233429 0.250080 -0.102240 2.36165 14.50140 0.54022 -0.233429 -0.250080 -0.102240 7.43825 1.99834 3.85967 0.050943 -0.077534 0.074163 7.43825 14.05726 3.85967 0.050943 0.077534 0.074163 7.15606 3.24315 2.98836 -0.024260 0.086956 -0.023848 7.15606 12.81245 2.98836 -0.024260 -0.086956 -0.023848 5.54838 0.00000 5.73362 -0.042671 0.000000 -0.275320 4.48483 0.00000 6.87513 -0.279837 0.000000 -0.035983 ----------------------------------------------------------------------------------- total drift: 0.100266 0.000000 -0.027834 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.4496122452 eV energy without entropy= -673.4496122452 energy(sigma->0) = -673.44961225 d Force = 0.4391715E-01[-0.305E-02, 0.909E-01] d Energy = 0.4409599E-01-0.179E-03 d Force = 0.1186307E+02[ 0.118E+02, 0.119E+02] d Ewald = 0.1186305E+02 0.174E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5769839E-01 (-0.9378575E+00) number of electron 559.9999964 magnetization augmentation part 34.6386981 magnetization free energy = -0.664200067356E+03 energy without entropy= -0.664200067356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2030599E-01 (-0.2322728E-01) number of electron 559.9999964 magnetization augmentation part 34.6432470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9880 0.9880 free energy = -0.664220373344E+03 energy without entropy= -0.664220373344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1158615E-02 (-0.6512248E-03) number of electron 559.9999964 magnetization augmentation part 34.6404296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0719 1.7574 free energy = -0.664219214729E+03 energy without entropy= -0.664219214729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2495967E-03 (-0.3265276E-03) number of electron 559.9999964 magnetization augmentation part 34.6390212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 2.1418 0.9868 0.9868 free energy = -0.664218965132E+03 energy without entropy= -0.664218965132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2578092E-04 (-0.5279140E-04) number of electron 559.9999964 magnetization augmentation part 34.6390212 magnetization free energy = -0.664218990913E+03 energy without entropy= -0.664218990913E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0893 2 -38.7628 3 -38.8642 4 -38.8642 5 -37.9607 6 -39.2891 7 -38.8846 8 -38.8846 9 -43.2670 10 -43.2670 11 -44.5381 12 -44.5381 13 -45.1836 14 -44.5739 15 -43.3563 16 -43.3563 17 -98.1379 18 -98.1379 19 -97.8194 20 -97.8194 21 -99.6417 22 -99.6417 23 -98.8750 24 -98.8750 25 -97.5242 26 -96.8671 27 -96.7840 28 -96.7840 29 -98.4620 30 -98.3133 31 -96.7123 32 -96.7123 33 -77.7630 34 -77.7630 35 -77.7469 36 -77.7469 37 -77.7531 38 -77.7531 39 -77.4865 40 -77.4865 41 -77.2980 42 -77.2980 43 -77.3365 44 -77.3365 45 -78.0374 46 -78.0374 47 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0.00000 -0.09512 -0.017330 0.000000 -0.251831 6.18938 0.00000 9.57067 -0.100516 0.000000 -0.128804 4.66226 0.00000 9.86969 0.129121 0.000000 0.158224 1.54359 2.60053 4.51368 0.032995 0.067082 -0.075802 1.54359 13.45507 4.51368 0.032995 -0.067082 -0.075802 0.38090 2.25824 3.47981 0.024570 0.018429 -0.073422 0.38090 13.79736 3.47981 0.024570 -0.018429 -0.073422 5.46733 6.02060 1.09631 -0.001295 -0.005802 -0.075033 5.46733 10.03500 1.09631 -0.001295 0.005802 -0.075033 6.52180 6.21376 0.01095 -0.099418 0.057755 -0.020304 6.52180 9.84184 0.01095 -0.099418 -0.057755 -0.020304 0.85368 1.46716 0.95191 0.259867 0.082875 -0.090340 0.85368 14.58844 0.95191 0.259867 -0.082875 -0.090340 2.36858 1.55617 0.53870 -0.219345 0.220266 -0.086818 2.36858 14.49943 0.53870 -0.219345 -0.220266 -0.086818 7.43906 1.99480 3.86027 0.047951 -0.063646 0.060936 7.43906 14.06080 3.86027 0.047951 0.063646 0.060936 7.15106 3.24270 2.99114 -0.014950 0.069898 -0.013048 7.15106 12.81290 2.99114 -0.014950 -0.069898 -0.013048 5.54368 0.00000 5.73244 -0.046688 0.000000 -0.230209 4.47887 0.00000 6.87485 -0.232544 0.000000 -0.049596 ----------------------------------------------------------------------------------- total drift: 0.072097 0.000000 -0.075532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.5273203750 eV energy without entropy= -673.5273203750 energy(sigma->0) = -673.52732038 d Force = 0.7777023E-01[ 0.652E-01, 0.904E-01] d Energy = 0.7770813E-01 0.621E-04 d Force = 0.2158314E+02[ 0.216E+02, 0.216E+02] d Ewald = 0.2158318E+02-0.441E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.077708 1 .order -0.077770 -0.090361 -0.065179 (g-gl).g = 0.559E+00 g.g = 0.501E+00 gl.gl = 0.440E+00 g(Force) = 0.501E+00 g(Stress)= 0.000E+00 ortho =-0.863E-02 gamma = 1.27112 trial = 0.18425 opt step = 0.66115 (harmonic = 0.66115) maximal distance =0.06429521 next E = -673.611734 (d E = -0.16212) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4693973E-01 (-0.6278048E+01) number of electron 559.9999951 magnetization augmentation part 34.6451869 magnetization free energy = -0.664172025405E+03 energy without entropy= -0.664172025405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1379384E+00 (-0.1576560E+00) number of electron 559.9999952 magnetization augmentation part 34.6606327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9765 0.9765 free energy = -0.664309963810E+03 energy without entropy= -0.664309963810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.8285475E-02 (-0.4418908E-02) number of electron 559.9999952 magnetization augmentation part 34.6459440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 1.0747 1.7368 free energy = -0.664301678335E+03 energy without entropy= -0.664301678335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2249506E-02 (-0.2223384E-02) number of electron 559.9999952 magnetization augmentation part 34.6410946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.1379 0.9981 0.9981 free energy = -0.664299428829E+03 energy without entropy= -0.664299428829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8639409E-04 (-0.3597905E-03) number of electron 559.9999952 magnetization augmentation part 34.6425514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.4235 1.0846 1.0846 0.8501 free energy = -0.664299342435E+03 energy without entropy= -0.664299342435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7441382E-04 (-0.9300768E-04) number of electron 559.9999952 magnetization augmentation part 34.6425514 magnetization free energy = -0.664299416849E+03 energy without entropy= -0.664299416849E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251688 Edisp (eV): -9.31047 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 101755.43858100440.67703************ 0.00000 -0.00000 526.80230 Hartree110551.78241110035.80484************ -0.00000 -0.00000 394.31556 E(xc) -2504.84133 -2508.09880 -2505.11939 0.00000 -0.00000 2.07963 Local ************************206328.37185 -0.00000 0.00000 -899.68858 n-local -662.22128 -682.89873 -685.11533 -0.00000 -0.00000 -6.65338 augment 148.42504 163.87814 159.21360 0.00000 -0.00000 -0.09616 Kinetic 10111.97804 10344.91889 10253.40265 0.00000 0.00000 -15.56214 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.06024 -9.68532 -8.37164 0.00000 -0.00000 0.20871 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0.059104 -0.033816 -0.044633 5.46464 6.01392 1.09509 0.024265 -0.014211 -0.009522 5.46464 10.04168 1.09509 0.024265 0.014211 -0.009522 6.51133 6.22068 -0.00060 -0.046920 0.053222 0.010382 6.51133 9.83492 -0.00060 -0.046920 -0.053222 0.010382 0.86898 1.43401 0.95586 0.338058 0.119413 -0.096055 0.86898 14.62159 0.95586 0.338058 -0.119413 -0.096055 2.38649 1.56130 0.53474 -0.193461 0.150615 -0.048876 2.38649 14.49430 0.53474 -0.193461 -0.150615 -0.048876 7.44114 1.98562 3.86184 0.038009 -0.029054 0.027331 7.44114 14.06998 3.86184 0.038009 0.029054 0.027331 7.13813 3.24153 2.99833 0.007171 0.025252 0.011899 7.13813 12.81407 2.99833 0.007171 -0.025252 0.011899 5.53151 0.00000 5.72940 -0.058170 0.000000 -0.115618 4.46344 0.00000 6.87415 -0.115585 0.000000 -0.084939 ----------------------------------------------------------------------------------- total drift: 0.137538 0.000000 -0.075360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.6098910652 eV energy without entropy= -673.6098910652 energy(sigma->0) = -673.60989107 d Force = 0.8300868E-01[-0.268E-02, 0.169E+00] d Energy = 0.8257069E-01 0.438E-03 d Force = 0.5605030E+02[ 0.562E+02, 0.559E+02] d Ewald = 0.5605140E+02-0.110E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6763661E-01 (-0.1388178E+01) number of electron 559.9999936 magnetization augmentation part 34.6294664 magnetization free energy = -0.664366979049E+03 energy without entropy= -0.664366979049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2813104E-01 (-0.3298963E-01) number of electron 559.9999936 magnetization augmentation part 34.6371656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8667 0.8667 free energy = -0.664395110093E+03 energy without entropy= -0.664395110093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1389206E-02 (-0.8538383E-03) number of electron 559.9999936 magnetization augmentation part 34.6330327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 1.0825 1.7668 free energy = -0.664393720887E+03 energy without entropy= -0.664393720887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5551514E-03 (-0.5699122E-03) number of electron 559.9999936 magnetization augmentation part 34.6286943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3408 2.1671 0.9276 0.9276 free energy = -0.664393165735E+03 energy without entropy= -0.664393165735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2916148E-04 (-0.1069339E-03) number of electron 559.9999936 magnetization augmentation part 34.6295817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 2.4802 0.9955 0.9955 0.8467 free energy = -0.664393194897E+03 energy without entropy= -0.664393194897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3651634E-04 (-0.3306390E-04) number of electron 559.9999936 magnetization augmentation part 34.6295817 magnetization free energy = -0.664393231413E+03 energy without entropy= -0.664393231413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0467 2 -38.7543 3 -38.8695 4 -38.8695 5 -37.9724 6 -39.3228 7 -38.8781 8 -38.8781 9 -43.2509 10 -43.2509 11 -44.5092 12 -44.5092 13 -45.1517 14 -44.5645 15 -43.3885 16 -43.3885 17 -98.1337 18 -98.1337 19 -97.8110 20 -97.8110 21 -99.6142 22 -99.6142 23 -98.8786 24 -98.8786 25 -97.4946 26 -96.8222 27 -96.8261 28 -96.8261 29 -98.4857 30 -98.3031 31 -96.6899 32 -96.6899 33 -77.7409 34 -77.7409 35 -77.6693 36 -77.6693 37 -77.7009 38 -77.7009 39 -77.5695 40 -77.5695 41 -77.3529 42 -77.3529 43 -77.2307 44 -77.2307 45 -78.0555 46 -78.0555 47 -77.4328 48 -77.4328 49 -76.7455 50 -79.5747 51 -78.8569 52 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0.442E+02 0.000E+00 -.688E+02 -.799E-01 0.575E-11 0.347E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94741 8.02780 4.02519 0.026820 0.000000 -0.056970 4.73390 8.02780 6.38745 0.005597 0.000000 -0.048667 5.54742 13.18122 5.94504 0.016860 0.055108 -0.011680 5.54742 2.87438 5.94504 0.016860 -0.055108 -0.011680 1.15871 0.00000 7.60122 0.160466 0.000000 0.206422 3.34658 0.00000 3.75650 -0.175937 0.000000 -0.040877 2.99687 5.02661 4.39687 0.040271 0.054210 -0.022161 2.99687 11.02899 4.39687 0.040271 -0.054210 -0.022161 8.92112 12.02175 5.10869 -0.002062 -0.164384 -0.270119 8.92112 4.03385 5.10869 -0.002062 0.164384 -0.270119 1.78690 3.75425 1.51450 0.173273 -0.177810 0.067916 1.78690 12.30135 1.51450 0.173273 0.177810 0.067916 0.85314 8.02780 1.21017 0.071996 0.000000 -0.052335 5.74134 0.00000 1.42013 -0.170208 0.000000 -0.185464 6.46135 12.12699 9.03926 -0.031050 -0.192062 0.128910 6.46135 3.92861 9.03926 -0.031050 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0.00000 9.55951 -0.063549 0.000000 -0.127493 4.65195 0.00000 9.89484 -0.068327 0.000000 0.071226 1.56187 2.61568 4.49743 -0.030428 0.033313 -0.095649 1.56187 13.43992 4.49743 -0.030428 -0.033313 -0.095649 0.38446 2.26789 3.47006 0.048759 0.008427 -0.043804 0.38446 13.78771 3.47006 0.048759 -0.008427 -0.043804 5.46373 6.01111 1.09452 0.030930 -0.022583 0.032416 5.46373 10.04449 1.09452 0.030930 0.022583 0.032416 6.50674 6.22387 -0.00520 -0.035627 0.050657 0.022322 6.50674 9.83173 -0.00520 -0.035627 -0.050657 0.022322 0.87767 1.42147 0.95676 0.261987 0.018580 -0.020345 0.87767 14.63413 0.95676 0.261987 -0.018580 -0.020345 2.39231 1.56448 0.53278 -0.045224 0.030136 -0.024391 2.39231 14.49112 0.53278 -0.045224 -0.030136 -0.024391 7.44226 1.98170 3.86268 0.038135 0.006477 0.015330 7.44226 14.07390 3.86268 0.038135 -0.006477 0.015330 7.13295 3.24124 3.00133 0.027547 0.000098 0.039213 7.13295 12.81436 3.00133 0.027547 -0.000098 0.039213 5.52615 0.00000 5.72731 -0.062372 0.000000 -0.024324 4.45634 0.00000 6.87323 -0.036760 0.000000 -0.101769 ----------------------------------------------------------------------------------- total drift: 0.139537 0.000000 -0.073087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.7052030910 eV energy without entropy= -673.7052030910 energy(sigma->0) = -673.70520309 d Force = 0.9457391E-01[ 0.807E-01, 0.108E+00] d Energy = 0.9531203E-01-0.738E-03 d Force = 0.3644892E+02[ 0.365E+02, 0.364E+02] d Ewald = 0.3644904E+02-0.126E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.095312 1 .order -0.094574 -0.108446 -0.080702 (g-gl).g = 0.633E+00 g.g = 0.717E+00 gl.gl = 0.501E+00 g(Force) = 0.717E+00 g(Stress)= 0.000E+00 ortho =-0.563E-02 gamma = 1.26315 trial = 0.15283 opt step = 0.45432 (harmonic = 0.59738) maximal distance =0.05975087 next E = -673.790470 (d E = -0.18058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1220689E-02 (-0.5397568E+01) number of electron 559.9999955 magnetization augmentation part 34.6052988 magnetization free energy = -0.664391974208E+03 energy without entropy= -0.664391974208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1113580E+00 (-0.1306594E+00) number of electron 559.9999955 magnetization augmentation part 34.6240679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 0.8438 free energy = -0.664503332160E+03 energy without entropy= -0.664503332160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6023685E-02 (-0.3299950E-02) number of electron 559.9999955 magnetization augmentation part 34.6121194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 1.1008 1.6824 free energy = -0.664497308475E+03 energy without entropy= -0.664497308475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2670360E-02 (-0.2233844E-02) number of electron 559.9999955 magnetization augmentation part 34.6015677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.1468 0.9329 0.9329 free energy = -0.664494638115E+03 energy without entropy= -0.664494638115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6324283E-04 (-0.4028751E-03) number of electron 559.9999955 magnetization augmentation part 34.6035673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.4812 0.9897 0.9897 0.8613 free energy = -0.664494574872E+03 energy without entropy= -0.664494574872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4525325E-05 (-0.1178779E-03) number of electron 559.9999955 magnetization augmentation part 34.6043710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3225 2.5302 1.0021 1.0021 1.0391 1.0391 free energy = -0.664494579397E+03 energy without entropy= -0.664494579397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1180838E-04 (-0.1116898E-04) number of electron 559.9999955 magnetization augmentation part 34.6043710 magnetization free energy = -0.664494591206E+03 energy without entropy= -0.664494591206E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0274 2 -38.7134 3 -38.8808 4 -38.8808 5 -37.9436 6 -39.3593 7 -38.8710 8 -38.8710 9 -43.2481 10 -43.2481 11 -44.4978 12 -44.4978 13 -45.1308 14 -44.5372 15 -43.4229 16 -43.4229 17 -98.1212 18 -98.1212 19 -97.8221 20 -97.8221 21 -99.6026 22 -99.6026 23 -98.8908 24 -98.8908 25 -97.4820 26 -96.7861 27 -96.8573 28 -96.8573 29 -98.4995 30 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14.48484 0.52891 0.254108 0.196217 0.013026 7.44447 1.97395 3.86433 0.036702 0.076488 -0.009883 7.44447 14.08165 3.86433 0.036702 -0.076488 -0.009883 7.12272 3.24068 3.00725 0.067142 -0.050585 0.090108 7.12272 12.81492 3.00725 0.067142 0.050585 0.090108 5.51559 0.00000 5.72320 -0.069983 0.000000 0.152413 4.44233 0.00000 6.87143 0.114244 0.000000 -0.134016 ----------------------------------------------------------------------------------- total drift: 0.183738 0.000000 0.103810 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.8088674726 eV energy without entropy= -673.8088674726 energy(sigma->0) = -673.80886747 d Force = 0.1035606E+00[ 0.479E-01, 0.159E+00] d Energy = 0.1036644E+00-0.104E-03 d Force = 0.7215532E+02[ 0.723E+02, 0.720E+02] d Ewald = 0.7215645E+02-0.113E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8802609E-02 (-0.1002618E+01) number of electron 559.9999987 magnetization augmentation part 34.5925325 magnetization free energy = -0.664485776788E+03 energy without entropy= -0.664485776788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2027609E-01 (-0.2385089E-01) number of electron 559.9999987 magnetization augmentation part 34.5994757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8540 0.8540 free energy = -0.664506052880E+03 energy without entropy= -0.664506052880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1052924E-02 (-0.6238315E-03) number of electron 559.9999987 magnetization augmentation part 34.5959898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 1.0892 1.6937 free energy = -0.664504999956E+03 energy without entropy= -0.664504999956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4754969E-03 (-0.4058019E-03) number of electron 559.9999987 magnetization augmentation part 34.5922523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.1297 0.9180 0.9180 free energy = -0.664504524459E+03 energy without entropy= -0.664504524459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1762113E-04 (-0.7689649E-04) number of electron 559.9999987 magnetization augmentation part 34.5922523 magnetization free energy = -0.664504542080E+03 energy without entropy= -0.664504542080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0175 2 -38.6953 3 -38.8859 4 -38.8859 5 -37.9319 6 -39.3755 7 -38.8675 8 -38.8675 9 -43.2464 10 -43.2464 11 -44.4929 12 -44.4929 13 -45.1204 14 -44.5258 15 -43.4365 16 -43.4365 17 -98.1157 18 -98.1157 19 -97.8279 20 -97.8279 21 -99.5968 22 -99.5968 23 -98.8975 24 -98.8975 25 -97.4761 26 -96.7696 27 -96.8720 28 -96.8720 29 -98.5059 30 -98.3614 31 -96.6787 32 -96.6787 33 -77.8021 34 -77.8021 35 -77.6066 36 -77.6066 37 -77.7444 38 -77.7444 39 -77.4953 40 -77.4953 41 -77.2995 42 -77.2995 43 -77.3295 44 -77.3295 45 -78.0644 46 -78.0644 47 -77.3708 48 -77.3708 49 -76.7203 50 -79.5450 51 -78.8101 52 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0.000000 0.228582 4.43630 0.00000 6.87065 0.178760 0.000000 -0.147121 ----------------------------------------------------------------------------------- total drift: 0.100113 0.000000 0.040629 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.8195738399 eV energy without entropy= -673.8195738399 energy(sigma->0) = -673.81957384 d Force = 0.1070735E-01[ 0.778E-03, 0.206E-01] d Energy = 0.1070637E-01 0.980E-06 d Force = 0.3117409E+02[ 0.312E+02, 0.311E+02] d Ewald = 0.3117419E+02-0.953E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6177068E-01 (-0.1503677E+01) number of electron 560.0000021 magnetization augmentation part 34.5865193 magnetization free energy = -0.664566295142E+03 energy without entropy= -0.664566295142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3025568E-01 (-0.3567738E-01) number of electron 560.0000021 magnetization augmentation part 34.5904437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.664596550822E+03 energy without entropy= -0.664596550822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1516626E-02 (-0.9890949E-03) number of electron 560.0000021 magnetization augmentation part 34.5894141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 1.1248 1.5026 free energy = -0.664595034196E+03 energy without entropy= -0.664595034196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5032091E-03 (-0.4987012E-03) number of electron 560.0000021 magnetization augmentation part 34.5883395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 1.9812 0.9663 0.9663 free energy = -0.664594530987E+03 energy without entropy= -0.664594530987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1004608E-04 (-0.8790265E-04) number of electron 560.0000021 magnetization augmentation part 34.5883395 magnetization free energy = -0.664594520941E+03 energy without entropy= -0.664594520941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0134 2 -38.6927 3 -38.8851 4 -38.8851 5 -37.9090 6 -39.3884 7 -38.8738 8 -38.8738 9 -43.2471 10 -43.2471 11 -44.4782 12 -44.4782 13 -45.0955 14 -44.5066 15 -43.4507 16 -43.4507 17 -98.0993 18 -98.0993 19 -97.8265 20 -97.8265 21 -99.5797 22 -99.5797 23 -98.8974 24 -98.8974 25 -97.4802 26 -96.7711 27 -96.8771 28 -96.8771 29 -98.4940 30 -98.3824 31 -96.6765 32 -96.6765 33 -77.7963 34 -77.7963 35 -77.6221 36 -77.6221 37 -77.7314 38 -77.7314 39 -77.4793 40 -77.4793 41 -77.2852 42 -77.2852 43 -77.3481 44 -77.3481 45 -78.0172 46 -78.0172 47 -77.3775 48 -77.3775 49 -76.7246 50 -79.5421 51 -78.8087 52 -78.8087 53 -77.2216 54 -77.2216 55 -78.6813 56 -78.6813 57 -78.7780 58 -78.7780 59 -78.7289 60 -78.7024 61 -78.7024 62 -79.0968 63 -79.0968 64 -79.1964 65 -79.1964 66 -79.3125 67 -79.3125 68 -78.8301 69 -78.8301 70 -78.3349 71 -78.3349 72 -79.1708 73 -79.1708 74 -78.3312 75 -78.3312 76 -80.4190 77 -76.6348 78 -79.7201 79 -79.7201 80 -77.3025 81 -77.3025 82 -80.1434 83 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0.00000 314 3.4428 0.00000 315 3.5138 0.00000 316 3.5366 0.00000 317 3.5414 0.00000 318 3.5436 0.00000 319 3.5746 0.00000 320 3.6087 0.00000 321 3.6093 0.00000 322 3.6559 0.00000 323 3.6728 0.00000 324 3.7017 0.00000 325 3.7568 0.00000 326 3.7807 0.00000 327 3.8406 0.00000 328 3.8731 0.00000 329 3.9001 0.00000 330 3.9164 0.00000 331 3.9327 0.00000 332 3.9750 0.00000 333 3.9886 0.00000 334 4.0037 0.00000 335 4.0231 0.00000 336 4.0980 0.00000 337 4.1219 0.00000 338 4.1273 0.00000 339 4.1443 0.00000 340 4.2016 0.00000 341 4.2296 0.00000 342 4.2553 0.00000 343 4.2630 0.00000 344 4.2962 0.00000 345 4.3258 0.00000 346 4.3700 0.00000 347 4.3829 0.00000 348 4.4018 0.00000 349 4.4475 0.00000 350 4.4734 0.00000 351 4.4963 0.00000 352 4.5957 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1284 2.00000 2 -31.7513 2.00000 3 -31.6345 2.00000 4 -31.6342 2.00000 5 -31.6142 2.00000 6 -31.6139 2.00000 7 -31.4213 2.00000 8 -30.6577 2.00000 9 -28.0653 2.00000 10 -28.0529 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0.000000 0.014078 3.71150 3.74668 1.12651 -0.148093 -0.226561 0.244595 3.71150 12.30892 1.12651 -0.148093 0.226561 0.244595 9.41674 4.21653 1.32483 -0.159239 0.012280 0.204103 9.41674 11.83907 1.32483 -0.159239 -0.012280 0.204103 1.47455 5.70539 2.18769 -0.145753 -0.248760 0.048304 1.47455 10.35021 2.18769 -0.145753 0.248760 0.048304 9.04896 6.64971 1.33401 -0.144931 0.203064 0.086077 9.04896 9.40589 1.33401 -0.144931 -0.203064 0.086077 4.24383 1.35401 1.24606 0.183489 0.179131 0.007461 4.24383 14.70159 1.24606 0.183489 -0.179131 0.007461 6.01786 2.98800 1.57326 -0.119572 -0.071003 0.087362 6.01786 13.06760 1.57326 -0.119572 0.071003 0.087362 8.94564 5.42889 3.43332 0.090481 -0.037546 -0.138715 8.94564 10.62671 3.43332 0.090481 0.037546 -0.138715 4.22882 2.72082 3.26884 0.062346 -0.002161 -0.203089 4.22882 13.33478 3.26884 0.062346 0.002161 -0.203089 7.60261 0.00000 0.74034 0.377524 0.000000 -0.023876 5.53523 0.00000 10.30789 0.031512 0.000000 -0.027313 0.94104 3.03849 3.74689 0.116971 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0.021453 0.064153 -0.036216 5.46087 5.99987 1.09390 0.061924 -0.011046 0.006615 5.46087 10.05573 1.09390 0.061924 0.011046 0.006615 6.48912 6.23650 -0.02206 -0.023696 0.042914 0.056475 6.48912 9.81910 -0.02206 -0.023696 -0.042914 0.056475 0.91123 1.37055 0.96234 0.073767 -0.232989 0.172639 0.91123 14.68505 0.96234 0.073767 0.232989 0.172639 2.41887 1.57329 0.52562 0.209059 -0.197734 0.029585 2.41887 14.48231 0.52562 0.209059 0.197734 0.029585 7.44695 1.96801 3.86564 0.033508 0.102906 -0.019736 7.44695 14.08759 3.86564 0.033508 -0.102906 -0.019736 7.11422 3.23931 3.01405 0.081540 -0.070458 0.088825 7.11422 12.81629 3.01405 0.081540 0.070458 0.088825 5.50495 0.00000 5.72202 -0.053675 0.000000 0.078966 4.43139 0.00000 6.86806 0.060709 0.000000 -0.131859 ----------------------------------------------------------------------------------- total drift: -0.063352 0.000000 0.059862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.9097168197 eV energy without entropy= -673.9097168197 energy(sigma->0) = -673.90971682 d Force = 0.9003328E-01[ 0.722E-01, 0.108E+00] d Energy = 0.9014298E-01-0.110E-03 d Force = 0.1431882E+02[ 0.144E+02, 0.142E+02] d Ewald = 0.1431891E+02-0.959E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.090143 1 .order -0.090033 -0.107871 -0.072196 (g-gl).g = 0.450E+00 g.g = 0.447E+00 gl.gl = 0.717E+00 g(Force) = 0.447E+00 g(Stress)= 0.000E+00 ortho = 0.599E-02 gamma = 0.62773 trial = 0.23909 opt step = 0.72295 (harmonic = 0.72295) maximal distance =0.06261229 next E = -673.982659 (d E = -0.16309) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4242128E-01 (-0.6153902E+01) number of electron 560.0000026 magnetization augmentation part 34.5763783 magnetization free energy = -0.664552109709E+03 energy without entropy= -0.664552109709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1257613E+00 (-0.1479301E+00) number of electron 560.0000026 magnetization augmentation part 34.5872478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.664677871007E+03 energy without entropy= -0.664677871007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6804138E-02 (-0.3920389E-02) number of electron 560.0000026 magnetization augmentation part 34.5803583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 1.1223 1.5109 free energy = -0.664671066869E+03 energy without entropy= -0.664671066869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2215691E-02 (-0.2106263E-02) number of electron 560.0000026 magnetization augmentation part 34.5759825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 1.9716 0.9751 0.9751 free energy = -0.664668851177E+03 energy without entropy= -0.664668851177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1391021E-03 (-0.3668719E-03) number of electron 560.0000026 magnetization augmentation part 34.5760724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 2.3651 1.0581 1.0581 0.8201 free energy = -0.664668712075E+03 energy without entropy= -0.664668712075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9641791E-04 (-0.8896944E-04) number of electron 560.0000026 magnetization augmentation part 34.5760724 magnetization free energy = -0.664668808493E+03 energy without entropy= -0.664668808493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0086 2 -38.6951 3 -38.8802 4 -38.8802 5 -37.8567 6 -39.4110 7 -38.8895 8 -38.8895 9 -43.2484 10 -43.2484 11 -44.4435 12 -44.4435 13 -45.0428 14 -44.4635 15 -43.4804 16 -43.4804 17 -98.0644 18 -98.0644 19 -97.8295 20 -97.8295 21 -99.5444 22 -99.5444 23 -98.8999 24 -98.8999 25 -97.4936 26 -96.7816 27 -96.8838 28 -96.8838 29 -98.4661 30 -98.4191 31 -96.6757 32 -96.6757 33 -77.7956 34 -77.7956 35 -77.6560 36 -77.6560 37 -77.7046 38 -77.7046 39 -77.4405 40 -77.4405 41 -77.2588 42 -77.2588 43 -77.3864 44 -77.3864 45 -77.9156 46 -77.9156 47 -77.3892 48 -77.3892 49 -76.7347 50 -79.5413 51 -78.8112 52 -78.8112 53 -77.2567 54 -77.2567 55 -78.6908 56 -78.6908 57 -78.7777 58 -78.7777 59 -78.7373 60 -78.7272 61 -78.7272 62 -79.0012 63 -79.0012 64 -79.2079 65 -79.2079 66 -79.2419 67 -79.2419 68 -78.8310 69 -78.8310 70 -78.3248 71 -78.3248 72 -79.1880 73 -79.1880 74 -78.3315 75 -78.3315 76 -80.3914 77 -76.6362 78 -79.7750 79 -79.7750 80 -77.2894 81 -77.2894 82 -80.0995 83 -80.0995 84 -79.2428 85 -79.2428 86 -78.4848 87 -40.8715 88 -40.8530 89 -42.1804 90 -43.2919 91 -41.8566 92 -41.8566 93 -42.2050 94 -42.2050 95 -41.0960 96 -41.0960 97 -41.1012 98 -41.1012 99 -42.3777 100 -42.3777 101 -41.3970 102 -41.3970 103 -42.4573 104 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2.00000 225 -5.6658 2.00000 226 -5.6644 2.00000 227 -5.6289 2.00000 228 -5.5714 2.00000 229 -5.5705 2.00000 230 -5.5571 2.00000 231 -5.5313 2.00000 232 -5.5287 2.00000 233 -5.5087 2.00000 234 -5.4548 2.00000 235 -5.4354 2.00000 236 -5.4238 2.00000 237 -5.3679 2.00000 238 -5.3357 2.00000 239 -5.3164 2.00000 240 -5.2968 2.00000 241 -5.2137 2.00000 242 -5.1957 2.00000 243 -5.0900 2.00000 244 -5.0464 2.00000 245 -5.0008 2.00000 246 -4.9329 2.00000 247 -4.8829 2.00000 248 -4.8499 2.00000 249 -4.7685 2.00000 250 -4.7658 2.00000 251 -4.7311 2.00000 252 -4.6329 2.00000 253 -4.6194 2.00000 254 -4.5554 2.00000 255 -4.5521 2.00000 256 -4.5173 2.00000 257 -4.4672 2.00000 258 -4.4391 2.00000 259 -4.4207 2.00000 260 -4.4047 2.00000 261 -4.3610 2.00000 262 -4.3586 2.00000 263 -4.3482 2.00000 264 -4.1527 2.00000 265 -4.1393 2.00000 266 -4.1160 2.00000 267 -4.0861 2.00000 268 -4.0779 2.00000 269 -4.0552 2.00000 270 -4.0547 2.00000 271 -4.0447 2.00000 272 -4.0306 2.00000 273 -3.9746 2.00000 274 -3.8764 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0.201251 8.67322 2.57376 6.44661 0.060999 -0.088655 0.201251 4.32715 10.74115 6.54355 -0.235211 0.105078 0.039029 4.32715 5.31445 6.54355 -0.235211 -0.105078 0.039029 0.92583 8.02780 9.57318 -0.386090 0.000000 0.276014 2.56254 8.02780 0.25926 0.297308 0.000000 -0.526661 7.37212 10.88325 5.79725 -0.014051 -0.227087 0.112030 7.37212 5.17235 5.79725 -0.014051 0.227087 0.112030 2.67681 14.40522 9.47592 -0.658561 -0.093365 0.407982 2.67681 1.65038 9.47592 -0.658561 0.093365 0.407982 6.60679 10.22737 9.76295 -0.374797 -0.189656 -0.217104 6.60679 5.82823 9.76295 -0.374797 0.189656 -0.217104 0.74823 10.90535 6.02080 0.156779 -0.008277 0.171218 0.74823 5.15025 6.02080 0.156779 0.008277 0.171218 3.36633 8.02780 2.60523 -0.289779 0.000000 0.010938 3.70632 3.75602 1.13649 -0.149627 -0.204051 0.229514 3.70632 12.29958 1.13649 -0.149627 0.204051 0.229514 9.40769 4.21709 1.32674 -0.077601 0.153978 0.243260 9.40769 11.83851 1.32674 -0.077601 -0.153978 0.243260 1.47093 5.69544 2.18652 0.082363 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0.141767 -0.121531 0.130542 0.92952 14.71647 0.96854 0.141767 0.121531 0.130542 2.43933 1.57293 0.52232 -0.133632 -0.026567 0.048885 2.43933 14.48267 0.52232 -0.133632 0.026567 0.048885 7.45004 1.96276 3.86685 0.024372 0.093492 -0.019662 7.45004 14.09284 3.86685 0.024372 -0.093492 -0.019662 7.10592 3.23705 3.02266 0.070025 -0.066800 0.039413 7.10592 12.81855 3.02266 0.070025 0.066800 0.039413 5.49263 0.00000 5.72322 -0.016576 0.000000 -0.238818 4.42146 0.00000 6.86281 -0.190855 0.000000 -0.098988 ----------------------------------------------------------------------------------- total drift: -0.043989 0.000000 0.064751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -673.9843146448 eV energy without entropy= -673.9843146448 energy(sigma->0) = -673.98431464 d Force = 0.7252017E-01[-0.106E-02, 0.146E+00] d Energy = 0.7459783E-01-0.208E-02 d Force = 0.2948274E+02[ 0.298E+02, 0.291E+02] d Ewald = 0.2948372E+02-0.980E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5949390E-01 (-0.1406384E+01) number of electron 560.0000031 magnetization augmentation part 34.5894241 magnetization free energy = -0.664728205971E+03 energy without entropy= -0.664728205971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2826002E-01 (-0.3224714E-01) number of electron 560.0000031 magnetization augmentation part 34.5897407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 0.9672 free energy = -0.664756465991E+03 energy without entropy= -0.664756465991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1539748E-02 (-0.8796044E-03) number of electron 560.0000031 magnetization augmentation part 34.5887715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 1.0734 1.6357 free energy = -0.664754926242E+03 energy without entropy= -0.664754926242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3869499E-03 (-0.4904858E-03) number of electron 560.0000031 magnetization augmentation part 34.5887533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 2.0496 0.9830 0.9830 free energy = -0.664754539292E+03 energy without entropy= -0.664754539292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1147062E-04 (-0.8658698E-04) number of electron 560.0000031 magnetization augmentation part 34.5887533 magnetization free energy = -0.664754550763E+03 energy without entropy= -0.664754550763E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9968 2 -38.7008 3 -38.8731 4 -38.8731 5 -37.8293 6 -39.4197 7 -38.8879 8 -38.8879 9 -43.2468 10 -43.2468 11 -44.4271 12 -44.4271 13 -45.0475 14 -44.4611 15 -43.4786 16 -43.4786 17 -98.0373 18 -98.0373 19 -97.8172 20 -97.8172 21 -99.5307 22 -99.5307 23 -98.9000 24 -98.9000 25 -97.4848 26 -96.7722 27 -96.8816 28 -96.8816 29 -98.4586 30 -98.4248 31 -96.6751 32 -96.6751 33 -77.7899 34 -77.7899 35 -77.6286 36 -77.6286 37 -77.6728 38 -77.6728 39 -77.4228 40 -77.4228 41 -77.2722 42 -77.2722 43 -77.3310 44 -77.3310 45 -77.8895 46 -77.8895 47 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-.591E+02 0.257E-10 0.691E+02 0.256E-12 -.401E-12 0.570E-11 0.591E+02 0.000E+00 -.689E+02 0.136E-01 0.167E-12 -.108E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95454 8.02780 4.00185 0.062137 0.000000 -0.050799 4.73188 8.02780 6.38120 0.000582 0.000000 0.004523 5.54887 13.20493 5.94688 0.051076 -0.026831 0.027128 5.54887 2.85067 5.94688 0.051076 0.026831 0.027128 1.29702 0.00000 7.70386 -0.027232 0.000000 0.078209 3.37099 0.00000 3.75399 -0.226980 0.000000 -0.067166 3.01282 5.04946 4.37925 0.035171 0.054374 0.022143 3.01282 11.00614 4.37925 0.035171 -0.054374 0.022143 8.91314 12.01176 5.07585 -0.033096 -0.031390 0.011200 8.91314 4.04384 5.07585 -0.033096 0.031390 0.011200 1.76366 3.69682 1.57884 0.034179 -0.066053 0.092481 1.76366 12.35878 1.57884 0.034179 0.066053 0.092481 0.90695 8.02780 1.22197 -0.109956 0.000000 -0.005121 5.71099 0.00000 1.39614 -0.231289 0.000000 -0.032347 6.46967 12.12794 9.06030 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0.044088 0.017257 0.029861 8.37123 11.93015 8.33217 -0.026371 -0.071099 0.106178 8.37123 4.12545 8.33217 -0.026371 0.071099 0.106178 7.03535 13.88994 8.22905 -0.081316 -0.203755 0.071959 7.03535 2.16566 8.22905 -0.081316 0.203755 0.071959 9.42835 14.12398 8.69891 0.045302 0.000982 -0.106220 9.42835 1.93162 8.69891 0.045302 -0.000982 -0.106220 4.25118 9.61436 8.68317 -0.042511 0.164872 0.118964 4.25118 6.44124 8.68317 -0.042511 -0.164872 0.118964 2.40989 11.11625 8.05742 -0.055168 0.015546 -0.057912 2.40989 4.93935 8.05742 -0.055168 -0.015546 -0.057912 8.67334 13.48351 6.44822 0.061609 0.029365 0.142831 8.67334 2.57209 6.44822 0.061609 -0.029365 0.142831 4.32273 10.73863 6.54640 -0.157805 0.099887 -0.039368 4.32273 5.31697 6.54640 -0.157805 -0.099887 -0.039368 0.91633 8.02780 9.57232 -0.259252 0.000000 0.321343 2.56622 8.02780 0.25353 0.191886 0.000000 -0.278554 7.37021 10.88639 5.79802 0.010618 -0.196976 0.112288 7.37021 5.16921 5.79802 0.010618 0.196976 0.112288 2.67516 14.40717 9.47636 -0.457148 -0.170265 0.331990 2.67516 1.64843 9.47636 -0.457148 0.170265 0.331990 6.60260 10.22513 9.76482 -0.342305 -0.138527 -0.164447 6.60260 5.83047 9.76482 -0.342305 0.138527 -0.164447 0.74898 10.90605 6.02096 0.094896 -0.001206 0.088219 0.74898 5.14955 6.02096 0.094896 0.001206 0.088219 3.37096 8.02780 2.60266 -0.186495 0.000000 -0.005966 3.70281 3.75867 1.14279 -0.122829 -0.158292 0.191798 3.70281 12.29693 1.14279 -0.122829 0.158292 0.191798 9.40299 4.21854 1.32949 -0.074210 0.069047 0.122165 9.40299 11.83706 1.32949 -0.074210 -0.069047 0.122165 1.46993 5.68958 2.18695 0.124615 -0.122391 0.092307 1.46993 10.36602 2.18695 0.124615 0.122391 0.092307 9.05617 6.66748 1.34084 -0.057773 -0.011915 0.170901 9.05617 9.38812 1.34084 -0.057773 0.011915 0.170901 4.25435 1.37090 1.24431 0.098816 0.076251 -0.114148 4.25435 14.68470 1.24431 0.098816 -0.076251 -0.114148 6.01755 3.00731 1.58288 -0.073161 0.029949 0.031350 6.01755 13.04829 1.58288 -0.073161 -0.029949 0.031350 8.93943 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7.94011 0.00000 -0.18418 -0.216840 0.000000 0.029664 6.11603 0.00000 9.52898 0.000173 0.000000 -0.096284 4.62312 0.00000 9.94879 0.214714 0.000000 0.194805 1.59303 2.64578 4.45808 -0.060842 -0.060744 -0.053332 1.59303 13.40982 4.45808 -0.060842 0.060744 -0.053332 0.39451 2.28440 3.44771 0.029020 -0.060544 -0.023845 0.39451 13.77120 3.44771 0.029020 0.060544 -0.023845 5.46062 5.99068 1.09482 0.063301 0.061861 -0.207691 5.46062 10.06492 1.09482 0.063301 -0.061861 -0.207691 6.47498 6.24749 -0.03301 -0.075362 0.046712 0.060700 6.47498 9.80811 -0.03301 -0.075362 -0.046712 0.060700 0.93891 1.32394 0.97237 0.217831 -0.007767 0.073844 0.93891 14.73166 0.97237 0.217831 0.007767 0.073844 2.44757 1.57256 0.52121 -0.175522 0.007915 0.055435 2.44757 14.48304 0.52121 -0.175522 -0.007915 0.055435 7.45163 1.96110 3.86725 0.022757 0.083548 -0.012083 7.45163 14.09450 3.86725 0.022757 -0.083548 -0.012083 7.10270 3.23551 3.02687 0.069488 -0.052811 0.021731 7.10270 12.82009 3.02687 0.069488 0.052811 0.021731 5.48692 0.00000 5.72190 -0.007137 0.000000 -0.242933 4.41547 0.00000 6.85966 -0.214786 0.000000 -0.093365 ----------------------------------------------------------------------------------- total drift: -0.042828 0.000000 0.094236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.0697091511 eV energy without entropy= -674.0697091511 energy(sigma->0) = -674.06970915 d Force = 0.8452994E-01[ 0.718E-01, 0.972E-01] d Energy = 0.8539451E-01-0.865E-03 d Force = 0.8658538E+01[ 0.878E+01, 0.854E+01] d Ewald = 0.8658530E+01 0.808E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.085395 1 .order -0.084530 -0.097216 -0.071844 (g-gl).g = 0.610E+00 g.g = 0.607E+00 gl.gl = 0.447E+00 g(Force) = 0.607E+00 g(Stress)= 0.000E+00 ortho =-0.220E-02 gamma = 1.36306 trial = 0.16089 opt step = 0.45058 (harmonic = 0.61646) maximal distance =0.05312360 next E = -674.139437 (d E = -0.15512) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1820462E-02 (-0.4550618E+01) number of electron 560.0000005 magnetization augmentation part 34.6119956 magnetization free energy = -0.664756359754E+03 energy without entropy= -0.664756359754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9161922E-01 (-0.1047588E+00) number of electron 560.0000005 magnetization augmentation part 34.6151831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9656 0.9656 free energy = -0.664847978974E+03 energy without entropy= -0.664847978974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5407044E-02 (-0.2870768E-02) number of electron 560.0000005 magnetization augmentation part 34.6105711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 1.0785 1.6112 free energy = -0.664842571931E+03 energy without entropy= -0.664842571931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1568460E-02 (-0.1629697E-02) number of electron 560.0000006 magnetization augmentation part 34.6089492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.0253 0.9848 0.9848 free energy = -0.664841003470E+03 energy without entropy= -0.664841003470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1081509E-03 (-0.2835189E-03) number of electron 560.0000006 magnetization augmentation part 34.6083170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.2942 1.0911 1.0911 0.8279 free energy = -0.664840895319E+03 energy without entropy= -0.664840895319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5475237E-04 (-0.6746093E-04) number of electron 560.0000006 magnetization augmentation part 34.6083170 magnetization free energy = -0.664840950072E+03 energy without entropy= -0.664840950072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9757 2 -38.7089 3 -38.8586 4 -38.8586 5 -37.7771 6 -39.4330 7 -38.8806 8 -38.8806 9 -43.2439 10 -43.2439 11 -44.3997 12 -44.3997 13 -45.0681 14 -44.4615 15 -43.4717 16 -43.4717 17 -97.9860 18 -97.9860 19 -97.7900 20 -97.7900 21 -99.5133 22 -99.5133 23 -98.9041 24 -98.9041 25 -97.4660 26 -96.7522 27 -96.8727 28 -96.8727 29 -98.4467 30 -98.4389 31 -96.6735 32 -96.6735 33 -77.7855 34 -77.7855 35 -77.5894 36 -77.5894 37 -77.6060 38 -77.6060 39 -77.3881 40 -77.3881 41 -77.2850 42 -77.2850 43 -77.2296 44 -77.2296 45 -77.8329 46 -77.8329 47 -77.3967 48 -77.3967 49 -76.7090 50 -79.5390 51 -78.8040 52 -78.8040 53 -77.2727 54 -77.2727 55 -78.7718 56 -78.7718 57 -78.7223 58 -78.7223 59 -78.7584 60 -78.7387 61 -78.7387 62 -78.9970 63 -78.9970 64 -79.1809 65 -79.1809 66 -79.2884 67 -79.2884 68 -78.8373 69 -78.8373 70 -78.3722 71 -78.3722 72 -79.0530 73 -79.0530 74 -78.3083 75 -78.3083 76 -80.4369 77 -76.6148 78 -79.8284 79 -79.8284 80 -77.3116 81 -77.3116 82 -80.0579 83 -80.0579 84 -79.2524 85 -79.2524 86 -78.5025 87 -40.7952 88 -40.8873 89 -42.1419 90 -43.4061 91 -41.8786 92 -41.8786 93 -42.2200 94 -42.2200 95 -41.0379 96 -41.0379 97 -41.2327 98 -41.2327 99 -42.4764 100 -42.4764 101 -41.5594 102 -41.5594 103 -42.4201 104 -42.4201 105 -41.4048 106 -41.4048 107 -42.2873 108 -42.2613 109 -43.1343 110 -44.4343 111 -40.5830 112 -40.4784 113 -41.9703 114 -41.9703 115 -43.5482 116 -43.5482 117 -41.1216 118 -41.1216 119 -41.4872 120 -41.4872 121 -43.3983 122 -43.3983 123 -43.3374 124 -43.3374 125 -42.8937 126 -42.8937 127 -42.4133 128 -42.4133 129 -42.7426 130 -42.5036 E-fermi : -3.0746 XC(G=0): -4.2332 alpha+bet : -3.3226 Fermi energy: -3.0746486933 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1720 2.00000 2 -31.7136 2.00000 3 -31.6385 2.00000 4 -31.6382 2.00000 5 -31.5890 2.00000 6 -31.5887 2.00000 7 -31.4360 2.00000 8 -30.5303 2.00000 9 -28.0347 2.00000 10 -28.0212 2.00000 11 -27.3015 2.00000 12 -27.2931 2.00000 13 -26.3765 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251708 Edisp (eV): -9.31490 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 101554.40855100258.57236************ -0.00000 -0.00000 502.14292 Hartree110395.67244109833.34029-99894.03301 -0.00000 -0.00000 393.08826 E(xc) -2503.87710 -2507.04792 -2504.41727 0.00000 -0.00000 2.05936 Local ************************205977.88384 -0.00000 0.00000 -877.94132 n-local -661.69053 -680.76002 -684.44681 -0.00000 -0.00000 -7.00088 augment 148.87086 162.81494 159.36392 -0.00000 0.00000 0.13402 Kinetic 10114.36233 10326.62671 10254.56549 0.00000 0.00000 -12.58531 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.11964 -9.70325 -8.44704 0.00000 -0.00000 0.28018 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0.005046 0.030057 4.23798 9.62148 8.68936 0.131354 -0.058308 0.254103 4.23798 6.43412 8.68936 0.131354 0.058308 0.254103 2.40615 11.11736 8.05369 0.183852 0.053210 -0.013303 2.40615 4.93824 8.05369 0.183852 -0.053210 -0.013303 8.67355 13.48651 6.45111 0.059796 -0.073841 0.009391 8.67355 2.56909 6.45111 0.059796 0.073841 0.009391 4.31477 10.73409 6.55152 0.028522 0.096588 -0.255596 4.31477 5.32151 6.55152 0.028522 -0.096588 -0.255596 0.89922 8.02780 9.57076 -0.036596 0.000000 0.388644 2.57285 8.02780 0.24321 0.012396 0.000000 0.110672 7.36677 10.89205 5.79940 0.037477 -0.142362 0.118750 7.36677 5.16355 5.79940 0.037477 0.142362 0.118750 2.67218 14.41067 9.47714 -0.088470 -0.318500 0.200360 2.67218 1.64493 9.47714 -0.088470 0.318500 0.200360 6.59504 10.22110 9.76818 -0.274172 -0.053539 -0.083791 6.59504 5.83450 9.76818 -0.274172 0.053539 -0.083791 0.75034 10.90731 6.02125 -0.001554 0.014668 -0.056119 0.75034 5.14829 6.02125 -0.001554 -0.014668 -0.056119 3.37930 8.02780 2.59803 -0.007460 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3.44163 0.047237 0.035601 -0.011075 5.46118 5.98620 1.09291 0.043085 0.047782 -0.135194 5.46118 10.06940 1.09291 0.043085 -0.047782 -0.135194 6.46662 6.25409 -0.03859 -0.136392 0.050612 0.066320 6.46662 9.80151 -0.03859 -0.136392 -0.050612 0.066320 0.95582 1.29660 0.97925 0.347088 0.200656 -0.021981 0.95582 14.75900 0.97925 0.347088 -0.200656 -0.021981 2.46241 1.57189 0.51920 -0.255466 0.070828 0.071219 2.46241 14.48371 0.51920 -0.255466 -0.070828 0.071219 7.45449 1.95811 3.86796 0.018826 0.065800 0.002879 7.45449 14.09749 3.86796 0.018826 -0.065800 0.002879 7.09691 3.23273 3.03444 0.066530 -0.027703 -0.008011 7.09691 12.82287 3.03444 0.066530 0.027703 -0.008011 5.47663 0.00000 5.71954 0.005959 0.000000 -0.252532 4.40470 0.00000 6.85399 -0.262790 0.000000 -0.080293 ----------------------------------------------------------------------------------- total drift: 0.166674 -0.000000 -0.003269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1558537197 eV energy without entropy= -674.1558537197 energy(sigma->0) = -674.15585372 d Force = 0.8621713E-01[ 0.431E-01, 0.129E+00] d Energy = 0.8614457E-01 0.726E-04 d Force = 0.1620220E+02[ 0.166E+02, 0.158E+02] d Ewald = 0.1620234E+02-0.141E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1037436E-01 (-0.1135099E+01) number of electron 559.9999966 magnetization augmentation part 34.6182428 magnetization free energy = -0.664830520960E+03 energy without entropy= -0.664830520960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2269801E-01 (-0.2598497E-01) number of electron 559.9999966 magnetization augmentation part 34.6187930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9606 0.9606 free energy = -0.664853218966E+03 energy without entropy= -0.664853218966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1230373E-02 (-0.7370141E-03) number of electron 559.9999966 magnetization augmentation part 34.6181473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 1.0716 1.6468 free energy = -0.664851988593E+03 energy without entropy= -0.664851988593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3922706E-03 (-0.4011857E-03) number of electron 559.9999966 magnetization augmentation part 34.6181177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.0709 0.9658 0.9658 free energy = -0.664851596322E+03 energy without entropy= -0.664851596322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2456414E-05 (-0.7090215E-04) number of electron 559.9999966 magnetization augmentation part 34.6181177 magnetization free energy = -0.664851598779E+03 energy without entropy= -0.664851598779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9636 2 -38.7111 3 -38.8496 4 -38.8496 5 -37.7484 6 -39.4394 7 -38.8752 8 -38.8752 9 -43.2396 10 -43.2396 11 -44.3852 12 -44.3852 13 -45.0774 14 -44.4625 15 -43.4662 16 -43.4662 17 -97.9572 18 -97.9572 19 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0.309426 -0.069821 0.96426 14.77265 0.98269 0.410892 -0.309426 -0.069821 2.46982 1.57156 0.51820 -0.299287 0.104504 0.078031 2.46982 14.48404 0.51820 -0.299287 -0.104504 0.078031 7.45592 1.95662 3.86831 0.018611 0.058019 0.008558 7.45592 14.09898 3.86831 0.018611 -0.058019 0.008558 7.09402 3.23134 3.03823 0.066754 -0.015040 -0.024310 7.09402 12.82426 3.03823 0.066754 0.015040 -0.024310 5.47150 0.00000 5.71836 0.013915 0.000000 -0.257081 4.39932 0.00000 6.85116 -0.284013 0.000000 -0.075921 ----------------------------------------------------------------------------------- total drift: 0.072047 0.000000 0.172599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.1665860931 eV energy without entropy= -674.1665860931 energy(sigma->0) = -674.16658609 d Force = 0.1065173E-01[-0.196E-03, 0.215E-01] d Energy = 0.1073237E-01-0.806E-04 d Force = 0.8381439E+01[ 0.848E+01, 0.828E+01] d Ewald = 0.8381484E+01-0.444E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3669094E-01 (-0.1807451E+01) number of electron 559.9999920 magnetization augmentation part 34.6300422 magnetization free energy = -0.664888287257E+03 energy without entropy= -0.664888287257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3755484E-01 (-0.4325032E-01) number of electron 559.9999920 magnetization augmentation part 34.6359575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 1.0600 free energy = -0.664925842100E+03 energy without entropy= -0.664925842100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2397475E-02 (-0.1228464E-02) number of electron 559.9999920 magnetization augmentation part 34.6314245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 1.0607 1.7770 free energy = -0.664923444625E+03 energy without entropy= -0.664923444625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5809876E-03 (-0.4692511E-03) number of electron 559.9999920 magnetization augmentation part 34.6299254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.2079 0.9942 0.9942 free energy = -0.664922863638E+03 energy without entropy= -0.664922863638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5080287E-04 (-0.8435615E-04) number of electron 559.9999920 magnetization augmentation part 34.6299254 magnetization free energy = -0.664922914440E+03 energy without entropy= -0.664922914440E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9619 2 -38.6899 3 -38.8454 4 -38.8454 5 -37.7244 6 -39.4590 7 -38.8583 8 -38.8583 9 -43.2613 10 -43.2613 11 -44.3590 12 -44.3590 13 -45.0642 14 -44.4699 15 -43.4617 16 -43.4617 17 -97.9432 18 -97.9432 19 -97.7642 20 -97.7642 21 -99.4911 22 -99.4911 23 -98.9119 24 -98.9119 25 -97.4490 26 -96.7217 27 -96.8759 28 -96.8759 29 -98.4443 30 -98.4265 31 -96.6697 32 -96.6697 33 -77.7737 34 -77.7737 35 -77.5351 36 -77.5351 37 -77.5787 38 -77.5787 39 -77.3143 40 -77.3143 41 -77.2445 42 -77.2445 43 -77.2326 44 -77.2326 45 -77.8154 46 -77.8154 47 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-.669E+02 0.276E-10 0.729E+02 0.853E-13 0.407E-12 -.149E-11 0.668E+02 0.000E+00 -.726E+02 0.249E-01 0.476E-11 0.886E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.96101 8.02780 3.98775 0.078239 0.000000 -0.027712 4.73101 8.02780 6.37798 -0.008077 0.000000 0.040183 5.55186 13.21584 5.94881 0.045345 -0.049574 0.060371 5.55186 2.83976 5.94881 0.045345 0.049574 0.060371 1.36643 0.00000 7.76062 -0.127506 0.000000 -0.029334 3.37138 0.00000 3.74923 -0.241992 0.000000 -0.076246 3.02281 5.06422 4.37130 0.012150 0.047979 0.046269 3.02281 10.99138 4.37130 0.012150 -0.047979 0.046269 8.90748 12.00265 5.05661 -0.013907 0.010060 0.185601 8.90748 4.05295 5.05661 -0.013907 -0.010060 0.185601 1.75713 3.66321 1.61554 -0.116392 0.061236 0.138404 1.75713 12.39239 1.61554 -0.116392 -0.061236 0.138404 0.93053 8.02780 1.22742 -0.064778 0.000000 0.021882 5.68262 0.00000 1.38056 -0.020225 0.000000 0.058726 6.47731 12.10792 9.07289 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0.008159 7.88297 0.00000 -0.22381 0.069701 0.000000 -0.156038 6.08921 0.00000 9.50984 -0.071392 0.000000 -0.000388 4.61205 0.00000 9.98287 -0.083731 0.000000 0.035521 1.60535 2.65842 4.43496 -0.032820 -0.079950 -0.033612 1.60535 13.39718 4.43496 -0.032820 0.079950 -0.033612 0.40110 2.28964 3.43507 0.035339 -0.052487 -0.019755 0.40110 13.76596 3.43507 0.035339 0.052487 -0.019755 5.46221 5.98191 1.08965 0.018338 0.005734 0.009107 5.46221 10.07369 1.08965 0.018338 -0.005734 0.009107 6.45572 6.26176 -0.04372 -0.072125 0.052832 0.040796 6.45572 9.79384 -0.04372 -0.072125 -0.052832 0.040796 0.97877 1.27114 0.98576 0.288572 0.178485 0.010390 0.97877 14.78446 0.98576 0.288572 -0.178485 0.010390 2.47466 1.57243 0.51799 -0.082932 -0.000184 0.068798 2.47466 14.48317 0.51799 -0.082932 0.000184 0.068798 7.45777 1.95562 3.86882 0.025740 0.050636 0.021962 7.45777 14.09998 3.86882 0.025740 -0.050636 0.021962 7.09153 3.22958 3.04224 0.074347 -0.006446 -0.023275 7.09153 12.82602 3.04224 0.074347 0.006446 -0.023275 5.46583 0.00000 5.71395 0.010434 0.000000 -0.055224 4.38981 0.00000 6.84704 -0.076055 0.000000 -0.098898 ----------------------------------------------------------------------------------- total drift: -0.045780 0.000000 0.240243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.2414851984 eV energy without entropy= -674.2414851984 energy(sigma->0) = -674.24148520 d Force = 0.7483002E-01[ 0.455E-01, 0.104E+00] d Energy = 0.7489911E-01-0.691E-04 d Force = 0.1532413E+02[ 0.154E+02, 0.153E+02] d Ewald = 0.1532425E+02-0.126E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.074899 1 .order -0.074830 -0.104202 -0.045458 (g-gl).g = 0.403E+00 g.g = 0.422E+00 gl.gl = 0.607E+00 g(Force) = 0.422E+00 g(Stress)= 0.000E+00 ortho =-0.136E-02 gamma = 0.66365 trial = 0.24775 opt step = 0.43946 (harmonic = 0.43946) maximal distance =0.03230437 next E = -674.259005 (d E = -0.09242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5607867E-02 (-0.1083081E+01) number of electron 559.9999894 magnetization augmentation part 34.6392874 magnetization free energy = -0.664917255770E+03 energy without entropy= -0.664917255770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2257804E-01 (-0.2600651E-01) number of electron 559.9999894 magnetization augmentation part 34.6438556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 1.0766 free energy = -0.664939833811E+03 energy without entropy= -0.664939833811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1405272E-02 (-0.7337720E-03) number of electron 559.9999894 magnetization augmentation part 34.6406410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 1.0500 1.8029 free energy = -0.664938428539E+03 energy without entropy= -0.664938428539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3152839E-03 (-0.2762306E-03) number of electron 559.9999894 magnetization augmentation part 34.6395106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 2.2227 0.9870 0.9870 free energy = -0.664938113255E+03 energy without entropy= -0.664938113255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4408228E-04 (-0.4905471E-04) number of electron 559.9999894 magnetization augmentation part 34.6395106 magnetization free energy = -0.664938157338E+03 energy without entropy= -0.664938157338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9602 2 -38.6689 3 -38.8438 4 -38.8438 5 -37.7075 6 -39.4769 7 -38.8442 8 -38.8442 9 -43.2809 10 -43.2809 11 -44.3368 12 -44.3368 13 -45.0508 14 -44.4762 15 -43.4589 16 -43.4589 17 -97.9338 18 -97.9338 19 -97.7557 20 -97.7557 21 -99.4798 22 -99.4798 23 -98.9155 24 -98.9155 25 -97.4444 26 -96.7070 27 -96.8838 28 -96.8838 29 -98.4470 30 -98.4125 31 -96.6669 32 -96.6669 33 -77.7736 34 -77.7736 35 -77.5170 36 -77.5170 37 -77.5843 38 -77.5843 39 -77.2764 40 -77.2764 41 -77.2071 42 -77.2071 43 -77.2779 44 -77.2779 45 -77.8249 46 -77.8249 47 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-0.021850 5.46144 0.00000 5.71053 0.007914 0.000000 0.098907 4.38245 0.00000 6.84385 0.084105 0.000000 -0.113976 ----------------------------------------------------------------------------------- total drift: -0.043198 0.000000 0.090840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.2596571550 eV energy without entropy= -674.2596571550 energy(sigma->0) = -674.25965715 d Force = 0.1762917E-01[ 0.816E-04, 0.352E-01] d Energy = 0.1817196E-01-0.543E-03 d Force = 0.1195763E+02[ 0.120E+02, 0.119E+02] d Ewald = 0.1195769E+02-0.599E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3751970E-01 (-0.1557332E+01) number of electron 559.9999881 magnetization augmentation part 34.6307623 magnetization free energy = -0.664975632955E+03 energy without entropy= -0.664975632955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3041518E-01 (-0.3481957E-01) number of electron 559.9999881 magnetization augmentation part 34.6399810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8710 0.8710 free energy = -0.665006048133E+03 energy without entropy= -0.665006048133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1601879E-02 (-0.8077397E-03) number of electron 559.9999881 magnetization augmentation part 34.6360612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 1.0561 1.8826 free energy = -0.665004446255E+03 energy without entropy= -0.665004446255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5973702E-03 (-0.6095929E-03) number of electron 559.9999881 magnetization augmentation part 34.6315416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.2200 0.9145 0.8709 free energy = -0.665003848885E+03 energy without entropy= -0.665003848885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2567351E-04 (-0.1097515E-03) number of electron 559.9999881 magnetization augmentation part 34.6323710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 2.4700 0.9311 0.9311 0.8594 free energy = -0.665003874558E+03 energy without entropy= -0.665003874558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1454569E-04 (-0.3366787E-04) number of electron 559.9999881 magnetization augmentation part 34.6323710 magnetization free energy = -0.665003889104E+03 energy without entropy= -0.665003889104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9502 2 -38.6773 3 -38.8392 4 -38.8392 5 -37.7119 6 -39.4891 7 -38.8377 8 -38.8377 9 -43.2739 10 -43.2739 11 -44.3142 12 -44.3142 13 -45.0412 14 -44.4576 15 -43.4423 16 -43.4423 17 -97.9379 18 -97.9379 19 -97.7647 20 -97.7647 21 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0.026319 -0.110181 0.176271 1.00395 14.80179 0.99155 0.026319 0.110181 0.176271 2.48342 1.57268 0.51850 0.212931 -0.126209 0.051347 2.48342 14.48292 0.51850 0.212931 0.126209 0.051347 7.46105 1.95470 3.87007 0.036855 0.039823 0.048547 7.46105 14.10090 3.87007 0.036855 -0.039823 0.048547 7.08876 3.22687 3.04816 0.100438 0.006901 0.003226 7.08876 12.82873 3.04816 0.100438 -0.006901 0.003226 5.45714 0.00000 5.70846 0.012769 0.000000 0.105695 4.37621 0.00000 6.83907 0.096650 0.000000 -0.110894 ----------------------------------------------------------------------------------- total drift: -0.036733 0.000000 0.062840 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3295791075 eV energy without entropy= -674.3295791075 energy(sigma->0) = -674.32957911 d Force = 0.6931716E-01[ 0.547E-01, 0.840E-01] d Energy = 0.6992195E-01-0.605E-03 d Force = 0.2693077E+02[ 0.270E+02, 0.268E+02] d Ewald = 0.2693084E+02-0.694E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.069922 1 .order -0.069317 -0.083958 -0.054677 (g-gl).g = 0.284E+00 g.g = 0.293E+00 gl.gl = 0.422E+00 g(Force) = 0.293E+00 g(Stress)= 0.000E+00 ortho = 0.425E-03 gamma = 0.67365 trial = 0.28609 opt step = 0.69649 (harmonic = 0.82031) maximal distance =0.03397067 next E = -674.370582 (d E = -0.11092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1687836E-01 (-0.3208641E+01) number of electron 559.9999866 magnetization augmentation part 34.6203925 magnetization free energy = -0.664986996200E+03 energy without entropy= -0.664986996200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6305348E-01 (-0.7227364E-01) number of electron 559.9999866 magnetization augmentation part 34.6352172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 0.8655 free energy = -0.665050049681E+03 energy without entropy= -0.665050049681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3433305E-02 (-0.1686269E-02) number of electron 559.9999866 magnetization augmentation part 34.6282056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 1.0575 1.8586 free energy = -0.665046616376E+03 energy without entropy= -0.665046616376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1413381E-02 (-0.1264944E-02) number of electron 559.9999866 magnetization augmentation part 34.6207294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.2176 0.8975 0.8835 free energy = -0.665045202995E+03 energy without entropy= -0.665045202995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1598243E-04 (-0.2269731E-03) number of electron 559.9999866 magnetization augmentation part 34.6220421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 2.4671 0.9291 0.9291 0.8624 free energy = -0.665045218977E+03 energy without entropy= -0.665045218977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3037479E-05 (-0.7093914E-04) number of electron 559.9999866 magnetization augmentation part 34.6220421 magnetization free energy = -0.665045222015E+03 energy without entropy= -0.665045222015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9376 2 -38.6976 3 -38.8333 4 -38.8333 5 -37.7235 6 -39.5030 7 -38.8313 8 -38.8313 9 -43.2628 10 -43.2628 11 -44.2823 12 -44.2823 13 -45.0315 14 -44.4276 15 -43.4212 16 -43.4212 17 -97.9481 18 -97.9481 19 -97.7801 20 -97.7801 21 -99.4604 22 -99.4604 23 -98.9189 24 -98.9189 25 -97.4504 26 -96.7097 27 -96.8958 28 -96.8958 29 -98.4404 30 -98.3913 31 -96.6578 32 -96.6578 33 -77.7696 34 -77.7696 35 -77.4896 36 -77.4896 37 -77.6006 38 -77.6006 39 -77.3589 40 -77.3589 41 -77.2740 42 -77.2740 43 -77.2502 44 -77.2502 45 -77.7874 46 -77.7874 47 -77.3279 48 -77.3279 49 -76.6866 50 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0.020081 0.000000 0.113918 4.36727 0.00000 6.83221 0.114385 0.000000 -0.107598 ----------------------------------------------------------------------------------- total drift: -0.069588 0.000000 0.214404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3772646031 eV energy without entropy= -674.3772646031 energy(sigma->0) = -674.37726460 d Force = 0.4652283E-01[ 0.146E-01, 0.784E-01] d Energy = 0.4768550E-01-0.116E-02 d Force = 0.3901738E+02[ 0.392E+02, 0.388E+02] d Ewald = 0.3901763E+02-0.256E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3085883E-01 (-0.2337768E+01) number of electron 559.9999874 magnetization augmentation part 34.6154065 magnetization free energy = -0.665076077804E+03 energy without entropy= -0.665076077804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4592175E-01 (-0.5363182E-01) number of electron 559.9999874 magnetization augmentation part 34.6213170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9826 0.9826 free energy = -0.665121999551E+03 energy without entropy= -0.665121999551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3592268E-02 (-0.1294326E-02) number of electron 559.9999874 magnetization augmentation part 34.6182920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 1.0747 1.6809 free energy = -0.665118407283E+03 energy without entropy= -0.665118407283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1116194E-02 (-0.7217372E-03) number of electron 559.9999874 magnetization augmentation part 34.6155916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.0635 0.9739 0.9739 free energy = -0.665117291089E+03 energy without entropy= -0.665117291089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2074985E-04 (-0.1231609E-03) number of electron 559.9999874 magnetization augmentation part 34.6161374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.2631 1.0560 1.0560 0.8496 free energy = -0.665117311839E+03 energy without entropy= -0.665117311839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3239633E-04 (-0.2341475E-04) number of electron 559.9999874 magnetization augmentation part 34.6161374 magnetization free energy = -0.665117344235E+03 energy without entropy= -0.665117344235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9359 2 -38.7324 3 -38.8457 4 -38.8457 5 -37.7189 6 -39.5226 7 -38.8491 8 -38.8491 9 -43.2751 10 -43.2751 11 -44.2553 12 -44.2553 13 -45.0604 14 -44.3893 15 -43.3990 16 -43.3990 17 -97.9657 18 -97.9657 19 -97.7951 20 -97.7951 21 -99.4593 22 -99.4593 23 -98.9095 24 -98.9095 25 -97.4578 26 -96.7179 27 -96.9133 28 -96.9133 29 -98.4481 30 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0.52078 0.182042 0.036863 0.049022 7.46655 1.95485 3.87339 0.039629 0.022593 0.071647 7.46655 14.10075 3.87339 0.039629 -0.022593 0.071647 7.08882 3.22370 3.05592 0.085933 0.051285 -0.036298 7.08882 12.83190 3.05592 0.085933 -0.051285 -0.036298 5.44656 0.00000 5.70514 0.035395 0.000000 -0.096673 4.36232 0.00000 6.82513 -0.076752 0.000000 -0.081434 ----------------------------------------------------------------------------------- total drift: -0.029257 0.000000 0.029413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.4556710622 eV energy without entropy= -674.4556710622 energy(sigma->0) = -674.45567106 d Force = 0.7793353E-01[ 0.351E-01, 0.121E+00] d Energy = 0.7840646E-01-0.473E-03 d Force = 0.3699820E+02[ 0.371E+02, 0.369E+02] d Ewald = 0.3699842E+02-0.221E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.078406 1 .order -0.077934 -0.120749 -0.035118 (g-gl).g = 0.265E+00 g.g = 0.314E+00 gl.gl = 0.293E+00 g(Force) = 0.314E+00 g(Stress)= 0.000E+00 ortho = 0.356E-01 gamma = 0.90271 trial = 0.34908 opt step = 0.48593 (harmonic = 0.49224) maximal distance =0.02270939 next E = -674.462583 (d E = -0.08532) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1585541E-02 (-0.3594338E+00) number of electron 559.9999884 magnetization augmentation part 34.6128123 magnetization free energy = -0.665115726298E+03 energy without entropy= -0.665115726298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7008440E-02 (-0.8194271E-02) number of electron 559.9999884 magnetization augmentation part 34.6144527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 0.9915 free energy = -0.665122734739E+03 energy without entropy= -0.665122734739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5545511E-03 (-0.1945912E-03) number of electron 559.9999884 magnetization augmentation part 34.6139455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 1.0701 1.7204 free energy = -0.665122180188E+03 energy without entropy= -0.665122180188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1384639E-03 (-0.1095706E-03) number of electron 559.9999884 magnetization augmentation part 34.6131554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 2.0885 0.9742 0.9742 free energy = -0.665122041724E+03 energy without entropy= -0.665122041724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3978130E-04 (-0.1945860E-04) number of electron 559.9999884 magnetization augmentation part 34.6131554 magnetization free energy = -0.665122081505E+03 energy without entropy= -0.665122081505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9379 2 -38.7500 3 -38.8536 4 -38.8536 5 -37.7166 6 -39.5330 7 -38.8594 8 -38.8594 9 -43.2831 10 -43.2831 11 -44.2451 12 -44.2451 13 -45.0740 14 -44.3741 15 -43.3912 16 -43.3912 17 -97.9736 18 -97.9736 19 -97.8037 20 -97.8037 21 -99.4616 22 -99.4616 23 -98.9072 24 -98.9072 25 -97.4643 26 -96.7244 27 -96.9234 28 -96.9234 29 -98.4536 30 -98.4641 31 -96.6824 32 -96.6824 33 -77.7486 34 -77.7486 35 -77.5334 36 -77.5334 37 -77.5987 38 -77.5987 39 -77.3403 40 -77.3403 41 -77.3091 42 -77.3091 43 -77.2549 44 -77.2549 45 -77.8532 46 -77.8532 47 -77.4111 48 -77.4111 49 -76.7173 50 -79.5646 51 -78.8232 52 -78.8232 53 -77.3167 54 -77.3167 55 -78.8492 56 -78.8492 57 -78.7445 58 -78.7445 59 -78.7068 60 -78.6658 61 -78.6658 62 -78.9553 63 -78.9553 64 -79.1071 65 -79.1071 66 -79.2453 67 -79.2453 68 -78.8821 69 -78.8821 70 -78.3671 71 -78.3671 72 -78.9889 73 -78.9889 74 -78.3285 75 -78.3285 76 -80.4746 77 -76.5761 78 -79.9869 79 -79.9869 80 -77.3524 81 -77.3524 82 -79.9445 83 -79.9445 84 -79.3132 85 -79.3132 86 -78.5828 87 -40.7533 88 -40.8613 89 -42.2097 90 -43.4836 91 -41.8419 92 -41.8419 93 -42.2679 94 -42.2679 95 -41.0215 96 -41.0215 97 -41.3616 98 -41.3616 99 -42.5703 100 -42.5703 101 -41.5817 102 -41.5817 103 -42.4296 104 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0.086913 0.109104 0.057801 1.04028 14.83517 1.00936 0.086913 -0.109104 0.057801 2.50737 1.56703 0.52130 0.104734 0.019988 0.053181 2.50737 14.48857 0.52130 0.104734 -0.019988 0.053181 7.46766 1.95499 3.87421 0.037083 0.019145 0.072012 7.46766 14.10061 3.87421 0.037083 -0.019145 0.072012 7.08932 3.22322 3.05737 0.068224 0.064879 -0.066368 7.08932 12.83238 3.05737 0.068224 -0.064879 -0.066368 5.44484 0.00000 5.70499 0.042356 0.000000 -0.181212 4.36039 0.00000 6.82236 -0.151682 0.000000 -0.071419 ----------------------------------------------------------------------------------- total drift: -0.035644 0.000000 0.085213 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.4629363720 eV energy without entropy= -674.4629363720 energy(sigma->0) = -674.46293637 d Force = 0.7222678E-02[ 0.678E-03, 0.138E-01] d Energy = 0.7265310E-02-0.426E-04 d Force = 0.1455512E+02[ 0.146E+02, 0.145E+02] d Ewald = 0.1455513E+02-0.118E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1601576E-01 (-0.1889518E+01) number of electron 559.9999915 magnetization augmentation part 34.6263460 magnetization free energy = -0.665138057484E+03 energy without entropy= -0.665138057484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3707393E-01 (-0.4205223E-01) number of electron 559.9999915 magnetization augmentation part 34.6257392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 0.9461 free energy = -0.665175131418E+03 energy without entropy= -0.665175131418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2549912E-02 (-0.9646062E-03) number of electron 559.9999915 magnetization augmentation part 34.6271898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.0782 1.6911 free energy = -0.665172581506E+03 energy without entropy= -0.665172581506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8653764E-03 (-0.6011564E-03) number of electron 559.9999915 magnetization augmentation part 34.6277223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 2.0660 0.9787 0.9787 free energy = -0.665171716130E+03 energy without entropy= -0.665171716130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2218946E-04 (-0.1161271E-03) number of electron 559.9999915 magnetization augmentation part 34.6269902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 2.3851 1.0675 1.0675 0.7942 free energy = -0.665171693940E+03 energy without entropy= -0.665171693940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4952232E-04 (-0.2486408E-04) number of electron 559.9999915 magnetization augmentation part 34.6269902 magnetization free energy = -0.665171743463E+03 energy without entropy= -0.665171743463E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9544 2 -38.7576 3 -38.8624 4 -38.8624 5 -37.7510 6 -39.5479 7 -38.8661 8 -38.8661 9 -43.3143 10 -43.3143 11 -44.2075 12 -44.2075 13 -45.0769 14 -44.3543 15 -43.3797 16 -43.3797 17 -98.0035 18 -98.0035 19 -97.8060 20 -97.8060 21 -99.4508 22 -99.4508 23 -98.8901 24 -98.8901 25 -97.4808 26 -96.7262 27 -96.9439 28 -96.9439 29 -98.4628 30 -98.4803 31 -96.6942 32 -96.6942 33 -77.7409 34 -77.7409 35 -77.5448 36 -77.5448 37 -77.6084 38 -77.6084 39 -77.3899 40 -77.3899 41 -77.3019 42 -77.3019 43 -77.3075 44 -77.3075 45 -77.8982 46 -77.8982 47 -77.3937 48 -77.3937 49 -76.7334 50 -79.5619 51 -78.8503 52 -78.8503 53 -77.3318 54 -77.3318 55 -78.8420 56 -78.8420 57 -78.8000 58 -78.8000 59 -78.6941 60 -78.6591 61 -78.6591 62 -78.9379 63 -78.9379 64 -79.0648 65 -79.0648 66 -79.2275 67 -79.2275 68 -78.8642 69 -78.8642 70 -78.3392 71 -78.3392 72 -79.0349 73 -79.0349 74 -78.3263 75 -78.3263 76 -80.5153 77 -76.5701 78 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0.068506 5.56275 13.22114 5.96213 0.012599 -0.042578 0.074732 5.56275 2.83446 5.96213 0.012599 0.042578 0.074732 1.43141 0.00000 7.82202 -0.146575 0.000000 -0.118275 3.33312 0.00000 3.73085 -0.200122 0.000000 -0.081348 3.03586 5.08925 4.36824 -0.016551 0.014000 0.010483 3.03586 10.96635 4.36824 -0.016551 -0.014000 0.010483 8.89747 11.99214 5.06406 -0.045159 -0.020911 0.115895 8.89747 4.06346 5.06406 -0.045159 0.020911 0.115895 1.73156 3.62912 1.67609 0.022235 0.000064 -0.146001 1.73156 12.42648 1.67609 0.022235 -0.000064 -0.146001 0.95001 8.02780 1.23980 -0.029330 0.000000 0.036282 5.65351 0.00000 1.37239 0.031241 0.000000 0.060692 6.50901 12.05730 9.06535 -0.062916 -0.022859 -0.124837 6.50901 3.99830 9.06535 -0.062916 0.022859 -0.124837 8.46197 13.37304 7.93603 -0.115403 -0.023664 0.145642 8.46197 2.68256 7.93603 -0.115403 0.023664 0.145642 3.83204 10.86769 7.97435 0.147417 0.084862 0.156219 3.83204 5.18791 7.97435 0.147417 -0.084862 0.156219 9.54800 5.47614 2.09069 0.022752 0.024492 0.017165 9.54800 10.57946 2.09069 0.022752 -0.024492 0.017165 4.60339 2.79492 1.85723 0.008486 -0.077682 -0.053559 4.60339 13.26068 1.85723 0.008486 0.077682 -0.053559 1.45935 8.02780 4.83267 -0.007145 0.000000 0.025295 7.76289 8.02780 7.22532 -0.025864 0.000000 -0.016031 2.56709 13.99098 5.81797 -0.078742 -0.019538 0.018705 2.56709 2.06462 5.81797 -0.078742 0.019538 0.018705 6.51779 0.00000 3.63909 -0.212015 0.000000 -0.019205 0.24308 0.00000 2.48418 -0.047488 0.000000 0.018649 5.68991 6.11162 3.55453 0.016630 0.009666 0.032270 5.68991 9.94398 3.55453 0.016630 -0.009666 0.032270 4.60583 12.05929 8.55997 0.069248 0.047408 0.024639 4.60583 3.99631 8.55997 0.069248 -0.047408 0.024639 8.41219 11.92148 8.34317 0.149829 -0.202858 0.021972 8.41219 4.13412 8.34317 0.149829 0.202858 0.021972 7.04175 13.82996 8.27251 0.091930 0.141914 -0.169538 7.04175 2.22564 8.27251 0.091930 -0.141914 -0.169538 9.45482 14.13452 8.66670 -0.044854 0.002408 -0.064405 9.45482 1.92108 8.66670 -0.044854 -0.002408 -0.064405 4.21285 9.64907 8.74120 -0.077329 -0.004921 -0.134735 4.21285 6.40653 8.74120 -0.077329 0.004921 -0.134735 2.39571 11.14903 8.05323 -0.033105 0.069523 0.065972 2.39571 4.90657 8.05323 -0.033105 -0.069523 0.065972 8.67501 13.47441 6.44574 -0.068633 -0.016743 0.031782 8.67501 2.58119 6.44574 -0.068633 0.016743 0.031782 4.29485 10.73413 6.55801 -0.012064 -0.055230 0.039172 4.29485 5.32147 6.55801 -0.012064 0.055230 0.039172 0.83353 8.02780 9.56545 -0.078617 0.000000 0.130078 2.59776 8.02780 0.22832 0.010914 0.000000 0.094399 7.35444 10.90726 5.80363 -0.046346 -0.031118 -0.007748 7.35444 5.14834 5.80363 -0.046346 0.031118 -0.007748 2.69114 14.40449 9.50819 0.248936 -0.284059 0.041157 2.69114 1.65111 9.50819 0.248936 0.284059 0.041157 6.55429 10.20614 9.78436 -0.047438 -0.172567 -0.004861 6.55429 5.84946 9.78436 -0.047438 0.172567 -0.004861 0.75125 10.91768 6.00738 0.030040 0.055333 -0.009516 0.75125 5.13792 6.00738 0.030040 -0.055333 -0.009516 3.41453 8.02780 2.58073 0.089796 0.000000 -0.072040 3.66805 3.76546 1.20532 -0.077019 0.065220 0.006878 3.66805 12.29014 1.20532 -0.077019 -0.065220 0.006878 9.35321 4.22160 1.32144 -0.030890 0.028846 0.066698 9.35321 11.83400 1.32144 -0.030890 -0.028846 0.066698 1.46292 5.64049 2.18492 -0.010336 -0.029040 0.012760 1.46292 10.41511 2.18492 -0.010336 0.029040 0.012760 9.06829 6.69285 1.37181 -0.044859 0.004075 -0.091689 9.06829 9.36275 1.37181 -0.044859 -0.004075 -0.091689 4.29212 1.41169 1.20578 0.007511 0.077480 0.117678 4.29212 14.64391 1.20578 0.007511 -0.077480 0.117678 6.01568 3.07855 1.61076 -0.041048 0.046574 0.051789 6.01568 12.97705 1.61076 -0.041048 -0.046574 0.051789 8.93269 5.43386 3.42562 0.053235 -0.132295 0.054567 8.93269 10.62174 3.42562 0.053235 0.132295 0.054567 4.24163 2.70638 3.28866 0.096804 -0.129287 0.014630 4.24163 13.34922 3.28866 0.096804 0.129287 0.014630 7.47239 0.00000 0.61740 0.145896 0.000000 0.048619 5.52884 0.00000 10.30484 0.069517 0.000000 -0.093795 1.01072 3.03531 3.62081 -0.015548 -0.183299 0.004211 1.01072 13.02029 3.62081 -0.015548 0.183299 0.004211 5.47754 6.30094 0.16507 0.061045 -0.034570 0.023128 5.47754 9.75466 0.16507 0.061045 0.034570 0.023128 1.59717 1.93170 0.59024 0.085468 -0.409974 0.096499 1.59717 14.12390 0.59024 0.085468 0.409974 0.096499 7.60163 2.92992 3.85928 0.103458 0.002284 0.010911 7.60163 13.12568 3.85928 0.103458 -0.002284 0.010911 5.31492 0.00000 6.66741 0.098642 0.000000 0.076503 1.75998 8.02780 9.26971 0.065710 0.000000 0.015265 0.30010 8.02780 8.75315 -0.032452 0.000000 -0.161615 3.21064 8.02780 1.04096 0.070718 0.000000 -0.047402 3.16661 8.02780 -0.55404 -0.006493 0.000000 -0.168594 6.73024 10.54731 5.09775 -0.026093 -0.055769 0.027624 6.73024 5.50829 5.09775 -0.026093 0.055769 0.027624 7.53717 10.17311 6.43699 -0.003584 -0.063177 0.018793 7.53717 5.88249 6.43699 -0.003584 0.063177 0.018793 3.06004 13.54156 9.21913 -0.018961 0.178213 0.026865 3.06004 2.51404 9.21913 -0.018961 -0.178213 0.026865 1.79889 14.18134 9.83009 -0.014249 -0.126047 -0.035565 1.79889 1.87426 9.83009 -0.014249 0.126047 -0.035565 7.27463 9.62786 9.46182 -0.020360 0.067288 0.018836 7.27463 6.42774 9.46182 -0.020360 -0.067288 0.018836 5.67757 9.78726 9.49244 -0.049136 0.041835 -0.022818 5.67757 6.26834 9.49244 -0.049136 -0.041835 -0.022818 0.76415 9.94220 5.88811 -0.014136 -0.002546 -0.035751 0.76415 6.11340 5.88811 -0.014136 0.002546 -0.035751 1.27837 11.09482 6.85603 0.003349 0.020781 -0.075993 1.27837 4.96078 6.85603 0.003349 -0.020781 -0.075993 2.84304 8.02780 3.39005 -0.002046 0.000000 0.113754 4.35690 8.02780 2.86477 -0.066035 0.000000 -0.030433 8.24585 0.00000 1.26899 -0.162483 0.000000 -0.241836 7.82138 0.00000 -0.28696 0.016554 0.000000 0.014786 6.04751 0.00000 9.47730 -0.126322 0.000000 0.051108 4.59151 0.00000 10.03112 0.013918 0.000000 0.009968 1.61839 2.66236 4.39945 0.061714 -0.072265 -0.036981 1.61839 13.39324 4.39945 0.061714 0.072265 -0.036981 0.41108 2.28410 3.41366 -0.008033 -0.065652 -0.049056 0.41108 13.77150 3.41366 -0.008033 0.065652 -0.049056 5.46388 5.97137 1.08613 -0.053970 0.003008 0.004735 5.46388 10.08423 1.08613 -0.053970 -0.003008 0.004735 6.42601 6.28917 -0.05437 -0.088428 0.068347 -0.006960 6.42601 9.76643 -0.05437 -0.088428 -0.068347 -0.006960 1.05195 1.20903 1.01840 0.194041 0.311288 -0.058039 1.05195 14.84657 1.01840 0.194041 -0.311288 -0.058039 2.51964 1.56428 0.52340 -0.085888 0.137586 0.067348 2.51964 14.49132 0.52340 -0.085888 -0.137586 0.067348 7.47076 1.95565 3.87732 0.024197 -0.006703 0.066250 7.47076 14.09995 3.87732 0.024197 0.006703 0.066250 7.09166 3.22334 3.05937 0.045293 0.064517 -0.090717 7.09166 12.83226 3.05937 0.045293 -0.064517 -0.090717 5.44182 0.00000 5.70139 0.037166 0.000000 -0.167028 4.35337 0.00000 6.81496 -0.147343 0.000000 -0.071680 ----------------------------------------------------------------------------------- total drift: 0.062087 0.000000 0.061710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.5203763241 eV energy without entropy= -674.5203763241 energy(sigma->0) = -674.52037632 d Force = 0.5725417E-01[ 0.371E-01, 0.774E-01] d Energy = 0.5743995E-01-0.186E-03 d Force = 0.1176278E+02[ 0.119E+02, 0.116E+02] d Ewald = 0.1176272E+02 0.639E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.057440 1 .order -0.057254 -0.077360 -0.037149 (g-gl).g = 0.251E+00 g.g = 0.202E+00 gl.gl = 0.314E+00 g(Force) = 0.202E+00 g(Stress)= 0.000E+00 ortho = 0.495E-02 gamma = 0.79838 trial = 0.37645 opt step = 0.72423 (harmonic = 0.72423) maximal distance =0.02779586 next E = -674.537351 (d E = -0.07441) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1795757E-01 (-0.1614360E+01) number of electron 559.9999935 magnetization augmentation part 34.6382579 magnetization free energy = -0.665153736367E+03 energy without entropy= -0.665153736367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3175992E-01 (-0.3605929E-01) number of electron 559.9999935 magnetization augmentation part 34.6375255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.665185496292E+03 energy without entropy= -0.665185496292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2195174E-02 (-0.8252661E-03) number of electron 559.9999935 magnetization augmentation part 34.6390117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 1.0776 1.7112 free energy = -0.665183301118E+03 energy without entropy= -0.665183301118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7792105E-03 (-0.5266936E-03) number of electron 559.9999935 magnetization augmentation part 34.6395369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.0878 0.9823 0.9823 free energy = -0.665182521907E+03 energy without entropy= -0.665182521907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5218702E-05 (-0.1065231E-03) number of electron 559.9999935 magnetization augmentation part 34.6388637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3305 2.3939 1.0681 1.0681 0.7919 free energy = -0.665182516688E+03 energy without entropy= -0.665182516688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5722289E-04 (-0.2186627E-04) number of electron 559.9999935 magnetization augmentation part 34.6388637 magnetization free energy = -0.665182573911E+03 energy without entropy= -0.665182573911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9702 2 -38.7624 3 -38.8712 4 -38.8712 5 -37.7898 6 -39.5619 7 -38.8716 8 -38.8716 9 -43.3449 10 -43.3449 11 -44.1700 12 -44.1700 13 -45.0771 14 -44.3355 15 -43.3706 16 -43.3706 17 -98.0345 18 -98.0345 19 -97.8094 20 -97.8094 21 -99.4402 22 -99.4402 23 -98.8737 24 -98.8737 25 -97.4963 26 -96.7281 27 -96.9650 28 -96.9650 29 -98.4707 30 -98.4956 31 -96.7049 32 -96.7049 33 -77.7335 34 -77.7335 35 -77.5578 36 -77.5578 37 -77.6217 38 -77.6217 39 -77.4400 40 -77.4400 41 -77.2957 42 -77.2957 43 -77.3564 44 -77.3564 45 -77.9429 46 -77.9429 47 -77.3802 48 -77.3802 49 -76.7492 50 -79.5573 51 -78.8761 52 -78.8761 53 -77.3490 54 -77.3490 55 -78.8337 56 -78.8337 57 -78.8521 58 -78.8521 59 -78.6820 60 -78.6531 61 -78.6531 62 -78.9195 63 -78.9195 64 -79.0260 65 -79.0260 66 -79.2120 67 -79.2120 68 -78.8465 69 -78.8465 70 -78.3133 71 -78.3133 72 -79.0756 73 -79.0756 74 -78.3219 75 -78.3219 76 -80.5502 77 -76.5667 78 -80.0305 79 -80.0305 80 -77.3659 81 -77.3659 82 -79.8381 83 -79.8381 84 -79.3547 85 -79.3547 86 -78.6098 87 -40.8019 88 -40.7936 89 -42.2425 90 -43.3936 91 -41.8675 92 -41.8675 93 -42.3833 94 -42.3833 95 -41.1401 96 -41.1401 97 -41.3603 98 -41.3603 99 -42.5596 100 -42.5596 101 -41.5629 102 -41.5629 103 -42.5370 104 -42.5370 105 -41.5279 106 -41.5279 107 -42.3163 108 -42.1765 109 -43.4202 110 -44.5144 111 -40.5855 112 -40.4612 113 -42.1111 114 -42.1111 115 -43.7500 116 -43.7500 117 -41.2110 118 -41.2110 119 -41.5494 120 -41.5494 121 -43.1065 122 -43.1065 123 -43.1208 124 -43.1208 125 -43.0106 126 -43.0106 127 -42.4718 128 -42.4718 129 -42.7817 130 -42.6043 E-fermi : -2.9958 XC(G=0): -4.2259 alpha+bet : -3.3226 Fermi energy: -2.9958249828 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2986 2.00000 2 -31.7084 2.00000 3 -31.6321 2.00000 4 -31.6318 2.00000 5 -31.6014 2.00000 6 -31.6010 2.00000 7 -31.4863 2.00000 8 -30.5465 2.00000 9 -27.9678 2.00000 10 -27.9540 2.00000 11 -27.2593 2.00000 12 -27.2521 2.00000 13 -26.4119 2.00000 14 -26.4119 2.00000 15 -26.1816 2.00000 16 -26.1810 2.00000 17 -25.0935 2.00000 18 -24.5409 2.00000 19 -24.5348 2.00000 20 -24.4107 2.00000 21 -24.3727 2.00000 22 -24.2035 2.00000 23 -24.0171 2.00000 24 -24.0138 2.00000 25 -23.9427 2.00000 26 -23.9037 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0.005913 -0.048459 0.76451 9.94475 5.88537 -0.007198 -0.043514 -0.034431 0.76451 6.11085 5.88537 -0.007198 0.043514 -0.034431 1.27707 11.09854 6.85281 0.006663 0.016654 -0.058784 1.27707 4.95706 6.85281 0.006663 -0.016654 -0.058784 2.85021 8.02780 3.39048 -0.003563 0.000000 0.120571 4.36156 8.02780 2.85885 -0.085498 0.000000 -0.019498 8.22980 0.00000 1.25600 -0.039425 0.000000 -0.145145 7.81316 0.00000 -0.29522 0.017733 0.000000 -0.032063 6.03908 0.00000 9.47248 -0.066268 0.000000 -0.042275 4.58828 0.00000 10.03857 0.084860 0.000000 0.026102 1.62091 2.66144 4.39309 0.077859 -0.080676 -0.032000 1.62091 13.39416 4.39309 0.077859 0.080676 -0.032000 0.41208 2.28109 3.40919 -0.000495 -0.056179 -0.044792 0.41208 13.77451 3.40919 -0.000495 0.056179 -0.044792 5.46316 5.96996 1.08586 -0.053921 -0.004231 0.013929 5.46316 10.08564 1.08586 -0.053921 0.004231 0.013929 6.42055 6.29484 -0.05615 -0.053810 0.066193 -0.013288 6.42055 9.76076 -0.05615 -0.053810 -0.066193 -0.013288 1.06273 1.19850 1.02675 0.285755 0.492346 -0.162418 1.06273 14.85710 1.02675 0.285755 -0.492346 -0.162418 2.53098 1.56174 0.52534 -0.252380 0.241089 0.079079 2.53098 14.49386 0.52534 -0.252380 -0.241089 0.079079 7.47363 1.95626 3.88020 0.013917 -0.031634 0.060846 7.47363 14.09934 3.88020 0.013917 0.031634 0.060846 7.09381 3.22346 3.06121 0.025359 0.064344 -0.113359 7.09381 12.83214 3.06121 0.025359 -0.064344 -0.113359 5.43903 0.00000 5.69807 0.033143 0.000000 -0.153340 4.34690 0.00000 6.80814 -0.139334 0.000000 -0.072256 ----------------------------------------------------------------------------------- total drift: -0.008384 0.000000 0.008214 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.5385090624 eV energy without entropy= -674.5385090624 energy(sigma->0) = -674.53850906 d Force = 0.1789225E-01[ 0.146E-02, 0.343E-01] d Energy = 0.1813274E-01-0.240E-03 d Force = 0.1115927E+02[ 0.113E+02, 0.110E+02] d Ewald = 0.1115924E+02 0.309E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1718200E-01 (-0.2087996E+01) number of electron 559.9999944 magnetization augmentation part 34.6494731 magnetization free energy = -0.665199698684E+03 energy without entropy= -0.665199698684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4130453E-01 (-0.4726301E-01) number of electron 559.9999944 magnetization augmentation part 34.6526483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9829 0.9829 free energy = -0.665241003215E+03 energy without entropy= -0.665241003215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2571426E-02 (-0.1139830E-02) number of electron 559.9999944 magnetization augmentation part 34.6506777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 1.0473 1.7114 free energy = -0.665238431789E+03 energy without entropy= -0.665238431789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7399833E-03 (-0.6571545E-03) number of electron 559.9999944 magnetization augmentation part 34.6504324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.0561 0.9522 0.9522 free energy = -0.665237691806E+03 energy without entropy= -0.665237691806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4206801E-04 (-0.1213709E-03) number of electron 559.9999944 magnetization augmentation part 34.6502785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 2.2875 1.0517 1.0517 0.8251 free energy = -0.665237733874E+03 energy without entropy= -0.665237733874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5514431E-04 (-0.2624931E-04) number of electron 559.9999944 magnetization augmentation part 34.6502785 magnetization free energy = -0.665237789018E+03 energy without entropy= -0.665237789018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9694 2 -38.7706 3 -38.8751 4 -38.8751 5 -37.8085 6 -39.5603 7 -38.8708 8 -38.8708 9 -43.3288 10 -43.3288 11 -44.1508 12 -44.1508 13 -45.0922 14 -44.3335 15 -43.3971 16 -43.3971 17 -98.0524 18 -98.0524 19 -97.8186 20 -97.8186 21 -99.4365 22 -99.4365 23 -98.8627 24 -98.8627 25 -97.5096 26 -96.7336 27 -96.9634 28 -96.9634 29 -98.4688 30 -98.4563 31 -96.7027 32 -96.7027 33 -77.7767 34 -77.7767 35 -77.5860 36 -77.5860 37 -77.6790 38 -77.6790 39 -77.4445 40 -77.4445 41 -77.3350 42 -77.3350 43 -77.3107 44 -77.3107 45 -77.9288 46 -77.9288 47 -77.3827 48 -77.3827 49 -76.7570 50 -79.5570 51 -78.8855 52 -78.8855 53 -77.3517 54 -77.3517 55 -78.8403 56 -78.8403 57 -78.8687 58 -78.8687 59 -78.6719 60 -78.6322 61 -78.6322 62 -78.9223 63 -78.9223 64 -79.0341 65 -79.0341 66 -79.2124 67 -79.2124 68 -78.8587 69 -78.8587 70 -78.3094 71 -78.3094 72 -79.0456 73 -79.0456 74 -78.2916 75 -78.2916 76 -80.5878 77 -76.5688 78 -80.0171 79 -80.0171 80 -77.3716 81 -77.3716 82 -79.8316 83 -79.8316 84 -79.3474 85 -79.3474 86 -78.6094 87 -40.7628 88 -40.7775 89 -42.2524 90 -43.3814 91 -41.8721 92 -41.8721 93 -42.3794 94 -42.3794 95 -41.2063 96 -41.2063 97 -41.3454 98 -41.3454 99 -42.5962 100 -42.5962 101 -41.5659 102 -41.5659 103 -42.5389 104 -42.5389 105 -41.5528 106 -41.5528 107 -42.2895 108 -42.1949 109 -43.5290 110 -44.5457 111 -40.6148 112 -40.4698 113 -42.1078 114 -42.1078 115 -43.7530 116 -43.7530 117 -41.2218 118 -41.2218 119 -41.5748 120 -41.5748 121 -43.1911 122 -43.1911 123 -43.1646 124 -43.1646 125 -43.0020 126 -43.0020 127 -42.4391 128 -42.4391 129 -42.7317 130 -42.5641 E-fermi : -2.9852 XC(G=0): -4.2163 alpha+bet : -3.3226 Fermi energy: -2.9851680039 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2968 2.00000 2 -31.7076 2.00000 3 -31.6312 2.00000 4 -31.6309 2.00000 5 -31.6051 2.00000 6 -31.6047 2.00000 7 -31.4943 2.00000 8 -30.5643 2.00000 9 -27.9616 2.00000 10 -27.9479 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251583 Edisp (eV): -9.36185 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 101376.13129 99894.43805************ 0.00000 -0.00000 544.03299 Hartree110194.64684109495.39424-99560.49171 0.00000 -0.00000 418.48382 E(xc) -2504.36236 -2508.10101 -2505.17768 0.00000 -0.00000 2.18504 Local ************************205296.02461 -0.00000 0.00000 -943.69162 n-local -663.12898 -681.18204 -683.91444 -0.00000 -0.00000 -6.81418 augment 149.22860 163.52720 159.12754 0.00000 0.00000 0.01755 Kinetic 10116.70294 10338.48234 10248.64665 0.00000 -0.00000 -14.70884 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.09729 -9.76776 -8.57681 0.00000 -0.00000 0.36499 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0.079163 5.56745 13.21966 5.97058 -0.021155 -0.032221 0.046489 5.56745 2.83594 5.97058 -0.021155 0.032221 0.046489 1.44101 0.00000 7.83284 -0.123048 0.000000 -0.100618 3.30850 0.00000 3.72034 -0.175556 0.000000 -0.064558 3.03885 5.09789 4.36867 -0.014382 -0.015621 -0.006723 3.03885 10.95771 4.36867 -0.014382 0.015621 -0.006723 8.89248 11.98825 5.07612 -0.063711 -0.011518 0.035909 8.89248 4.06735 5.07612 -0.063711 0.011518 0.035909 1.72218 3.61977 1.68946 0.078573 -0.016277 -0.274881 1.72218 12.43583 1.68946 0.078573 0.016277 -0.274881 0.95257 8.02780 1.24610 0.018764 0.000000 0.018294 5.64978 0.00000 1.37426 -0.067066 0.000000 0.050838 6.51807 12.03883 9.05423 -0.099463 -0.013017 -0.060742 6.51807 4.01677 9.05423 -0.099463 0.013017 -0.060742 8.46225 13.37044 7.93782 -0.023932 -0.135958 0.055411 8.46225 2.68516 7.93782 -0.023932 0.135958 0.055411 3.83012 10.87444 7.98178 0.037536 0.071939 -0.047537 3.83012 5.18116 7.98178 0.037536 -0.071939 -0.047537 9.54414 5.47224 2.09351 0.122843 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13.77830 3.40414 -0.035080 0.105917 -0.043676 5.46165 5.96851 1.08580 -0.046777 -0.013871 0.029313 5.46165 10.08709 1.08580 -0.046777 0.013871 0.029313 6.41438 6.30139 -0.05810 0.020210 0.061253 -0.021324 6.41438 9.75421 -0.05810 0.020210 -0.061253 -0.021324 1.07755 1.19544 1.03254 0.110786 0.223114 -0.038040 1.07755 14.86016 1.03254 0.110786 -0.223114 -0.038040 2.53838 1.56281 0.52842 -0.097027 0.146595 0.070164 2.53838 14.49279 0.52842 -0.097027 -0.146595 0.070164 7.47666 1.95639 3.88392 0.012517 -0.000336 0.056028 7.47666 14.09921 3.88392 0.012517 0.000336 0.056028 7.09631 3.22452 3.06135 0.068145 0.030867 -0.033681 7.09631 12.83108 3.06135 0.068145 -0.030867 -0.033681 5.43678 0.00000 5.69253 0.017184 0.000000 -0.008370 4.33847 0.00000 6.80036 0.019501 0.000000 -0.090666 ----------------------------------------------------------------------------------- total drift: 0.087927 0.000000 -0.069371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.5996349326 eV energy without entropy= -674.5996349326 energy(sigma->0) = -674.59963493 d Force = 0.6023314E-01[ 0.384E-01, 0.821E-01] d Energy = 0.6112587E-01-0.893E-03 d Force = 0.1143388E+02[ 0.116E+02, 0.113E+02] d Ewald = 0.1143371E+02 0.162E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.061126 1 .order -0.060233 -0.082104 -0.038362 (g-gl).g = 0.224E+00 g.g = 0.263E+00 gl.gl = 0.202E+00 g(Force) = 0.263E+00 g(Stress)= 0.000E+00 ortho = 0.421E-02 gamma = 1.11288 trial = 0.30697 opt step = 0.52926 (harmonic = 0.57619) maximal distance =0.02554996 next E = -674.613863 (d E = -0.07535) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6866369E-02 (-0.1095664E+01) number of electron 559.9999943 magnetization augmentation part 34.6575836 magnetization free energy = -0.665230867505E+03 energy without entropy= -0.665230867505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2157733E-01 (-0.2471183E-01) number of electron 559.9999943 magnetization augmentation part 34.6593713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9882 0.9882 free energy = -0.665252444838E+03 energy without entropy= -0.665252444838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1350144E-02 (-0.5908516E-03) number of electron 559.9999943 magnetization augmentation part 34.6585342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 1.0443 1.7274 free energy = -0.665251094694E+03 energy without entropy= -0.665251094694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3860396E-03 (-0.3399725E-03) number of electron 559.9999943 magnetization augmentation part 34.6584319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3285 2.0748 0.9554 0.9554 free energy = -0.665250708654E+03 energy without entropy= -0.665250708654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2919359E-04 (-0.6348716E-04) number of electron 559.9999943 magnetization augmentation part 34.6584319 magnetization free energy = -0.665250737848E+03 energy without entropy= -0.665250737848E+03 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0.00000 -0.00000 -15.42800 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.08934 -9.76714 -8.57888 0.00000 -0.00000 0.37739 ------------------------------------------------------------------------------------- Total 0.75619 5.51864 -3.62101 0.00000 0.00000 -0.07928 in kB 0.34169 2.49364 -1.63618 0.00000 0.00000 -0.03582 external pressure = 0.40 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: 0.080997 0.000000 0.018630 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6168890953 eV energy without entropy= -674.6168890953 energy(sigma->0) = -674.61688910 d Force = 0.1730680E-01[ 0.683E-02, 0.278E-01] d Energy = 0.1725416E-01 0.526E-04 d Force = 0.8434167E+01[ 0.850E+01, 0.837E+01] d Ewald = 0.8434118E+01 0.497E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1601178E-01 (-0.1447029E+01) number of electron 559.9999928 magnetization augmentation part 34.6514374 magnetization free energy = -0.665266720433E+03 energy without entropy= -0.665266720433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2886353E-01 (-0.3465496E-01) number of electron 559.9999928 magnetization augmentation part 34.6560820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.665295583963E+03 energy without entropy= -0.665295583963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2282982E-02 (-0.8451788E-03) number of electron 559.9999928 magnetization augmentation part 34.6533038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 1.0248 1.8315 free energy = -0.665293300981E+03 energy without entropy= -0.665293300981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6641751E-03 (-0.7257663E-03) number of electron 559.9999928 magnetization augmentation part 34.6516282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 2.1209 0.9244 0.9244 free energy = -0.665292636806E+03 energy without entropy= -0.665292636806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5099541E-04 (-0.1394082E-03) number of electron 559.9999928 magnetization augmentation part 34.6519194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.3841 1.0093 1.0093 0.8560 free energy = -0.665292585810E+03 energy without entropy= -0.665292585810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3606640E-04 (-0.3120130E-04) number of electron 559.9999928 magnetization augmentation part 34.6519194 magnetization free energy = -0.665292621877E+03 energy without entropy= -0.665292621877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9807 2 -38.7853 3 -38.8840 4 -38.8840 5 -37.8261 6 -39.5650 7 -38.8829 8 -38.8829 9 -43.3146 10 -43.3146 11 -44.1255 12 -44.1255 13 -45.1214 14 -44.3169 15 -43.4140 16 -43.4140 17 -98.0652 18 -98.0652 19 -97.8489 20 -97.8489 21 -99.4395 22 -99.4395 23 -98.8585 24 -98.8585 25 -97.5311 26 -96.7482 27 -96.9671 28 -96.9671 29 -98.4621 30 -98.4314 31 -96.7163 32 -96.7163 33 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-.825E+02 0.289E-13 0.814E+02 0.811E+01 0.000E+00 -.141E+01 0.103E-04 0.107E-12 -.265E-02 ----------------------------------------------------------------------------------------------- -.744E+02 0.367E-10 0.810E+02 -.526E-12 0.311E-12 0.433E-11 0.745E+02 0.000E+00 -.808E+02 -.972E-01 0.124E-11 -.268E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99611 8.02780 3.95524 -0.011404 0.000000 0.012535 4.72683 8.02780 6.39223 -0.007742 0.000000 0.083332 5.57021 13.21780 5.97778 -0.035739 -0.007617 0.015738 5.57021 2.83780 5.97778 -0.035739 0.007617 0.015738 1.44447 0.00000 7.83762 -0.103969 0.000000 -0.079316 3.28636 0.00000 3.71103 -0.154493 0.000000 -0.054693 3.04057 5.10356 4.36867 -0.014362 -0.033481 -0.025090 3.04057 10.95204 4.36867 -0.014362 0.033481 -0.025090 8.88715 11.98537 5.08534 -0.065915 0.026157 -0.034832 8.88715 4.07023 5.08534 -0.065915 -0.026157 -0.034832 1.71766 3.61274 1.69134 0.053202 -0.014967 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1.95695 3.89008 0.008065 0.057408 0.040050 7.48116 14.09865 3.89008 0.008065 -0.057408 0.040050 7.10154 3.22616 3.06191 0.076983 0.006740 -0.007945 7.10154 12.82944 3.06191 0.076983 -0.006740 -0.007945 5.43369 0.00000 5.68621 0.009669 0.000000 0.030060 4.32877 0.00000 6.78756 0.036576 0.000000 -0.090798 ----------------------------------------------------------------------------------- total drift: 0.033761 0.000000 -0.113765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6644837525 eV energy without entropy= -674.6644837525 energy(sigma->0) = -674.66448375 d Force = 0.4759551E-01[ 0.254E-01, 0.698E-01] d Energy = 0.4759466E-01 0.854E-06 d Force = 0.2273310E+02[ 0.228E+02, 0.227E+02] d Ewald = 0.2273305E+02 0.442E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.047595 1 .order -0.047596 -0.069793 -0.025398 (g-gl).g = 0.160E+00 g.g = 0.180E+00 gl.gl = 0.263E+00 g(Force) = 0.180E+00 g(Stress)= 0.000E+00 ortho = 0.307E-01 gamma = 0.60776 trial = 0.35143 opt step = 0.55248 (harmonic = 0.55248) maximal distance =0.01753794 next E = -674.671750 (d E = -0.05486) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4427449E-02 (-0.4747229E+00) number of electron 559.9999920 magnetization augmentation part 34.6478680 magnetization free energy = -0.665288158361E+03 energy without entropy= -0.665288158361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9457428E-02 (-0.1134051E-01) number of electron 559.9999920 magnetization augmentation part 34.6502507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.665297615790E+03 energy without entropy= -0.665297615790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7452458E-03 (-0.2718029E-03) number of electron 559.9999920 magnetization augmentation part 34.6490050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 1.0244 1.8608 free energy = -0.665296870544E+03 energy without entropy= -0.665296870544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1973580E-03 (-0.2310260E-03) number of electron 559.9999920 magnetization augmentation part 34.6482147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3238 2.1397 0.9159 0.9159 free energy = -0.665296673186E+03 energy without entropy= -0.665296673186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4695721E-05 (-0.4403552E-04) number of electron 559.9999920 magnetization augmentation part 34.6482147 magnetization free energy = -0.665296677882E+03 energy without entropy= -0.665296677882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9906 2 -38.7914 3 -38.8889 4 -38.8889 5 -37.8300 6 -39.5720 7 -38.8937 8 -38.8937 9 -43.3168 10 -43.3168 11 -44.1215 12 -44.1215 13 -45.1330 14 -44.3085 15 -43.4106 16 -43.4106 17 -98.0657 18 -98.0657 19 -97.8632 20 -97.8632 21 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-0.149723 -0.215433 0.160426 1.10390 14.86519 1.04466 -0.149723 0.215433 0.160426 2.55229 1.56694 0.53567 0.355873 -0.097990 0.034956 2.55229 14.48866 0.53567 0.355873 0.097990 0.034956 7.48248 1.95721 3.89206 0.005775 0.076665 0.032694 7.48248 14.09839 3.89206 0.005775 -0.076665 0.032694 7.10350 3.22665 3.06218 0.063855 0.006477 -0.025862 7.10350 12.82895 3.06218 0.063855 -0.006477 -0.025862 5.43286 0.00000 5.68490 0.011859 0.000000 -0.004480 4.32670 0.00000 6.78346 -0.017743 0.000000 -0.083186 ----------------------------------------------------------------------------------- total drift: -0.012657 0.000000 -0.159762 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6718267682 eV energy without entropy= -674.6718267682 energy(sigma->0) = -674.67182677 d Force = 0.7287969E-02[ 0.458E-04, 0.145E-01] d Energy = 0.7343016E-02-0.550E-04 d Force = 0.1306495E+02[ 0.131E+02, 0.130E+02] d Ewald = 0.1306494E+02 0.112E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1382647E-01 (-0.1169386E+01) number of electron 559.9999907 magnetization augmentation part 34.6378725 magnetization free energy = -0.665310499659E+03 energy without entropy= -0.665310499659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2349468E-01 (-0.2760499E-01) number of electron 559.9999907 magnetization augmentation part 34.6416602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8720 0.8720 free energy = -0.665333994340E+03 energy without entropy= -0.665333994340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1498455E-02 (-0.6699796E-03) number of electron 559.9999907 magnetization augmentation part 34.6403329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 1.0365 1.6390 free energy = -0.665332495885E+03 energy without entropy= -0.665332495885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4645859E-03 (-0.5719958E-03) number of electron 559.9999907 magnetization augmentation part 34.6389119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 2.0384 0.9249 0.9249 free energy = -0.665332031299E+03 energy without entropy= -0.665332031299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3711640E-04 (-0.1069986E-03) number of electron 559.9999907 magnetization augmentation part 34.6392778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 2.3965 1.0049 1.0049 0.8398 free energy = -0.665331994182E+03 energy without entropy= -0.665331994182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3949766E-04 (-0.2248258E-04) number of electron 559.9999907 magnetization augmentation part 34.6392778 magnetization free energy = -0.665332033680E+03 energy without entropy= -0.665332033680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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13.79446 3.38997 0.016092 0.060652 0.004494 5.45599 5.96377 1.08778 -0.014723 -0.009432 -0.017965 5.45599 10.09183 1.08778 -0.014723 0.009432 -0.017965 6.40113 6.32041 -0.06357 -0.097956 0.045172 0.040981 6.40113 9.73519 -0.06357 -0.097956 -0.045172 0.040981 1.11059 1.18589 1.05127 -0.060801 -0.085087 0.074363 1.11059 14.86971 1.05127 -0.060801 0.085087 0.074363 2.56194 1.56747 0.53896 0.246329 -0.059876 0.044284 2.56194 14.48813 0.53896 0.246329 0.059876 0.044284 7.48458 1.95866 3.89555 -0.006401 0.051805 0.023468 7.48458 14.09694 3.89555 -0.006401 -0.051805 0.023468 7.10738 3.22750 3.06224 0.052236 0.002740 -0.039300 7.10738 12.82810 3.06224 0.052236 -0.002740 -0.039300 5.43175 0.00000 5.68281 0.017770 0.000000 -0.097634 4.32329 0.00000 6.77603 -0.115371 0.000000 -0.072201 ----------------------------------------------------------------------------------- total drift: 0.084499 0.000000 -0.185443 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7110457789 eV energy without entropy= -674.7110457789 energy(sigma->0) = -674.71104578 d Force = 0.3883366E-01[ 0.285E-01, 0.492E-01] d Energy = 0.3921901E-01-0.385E-03 d Force = 0.1388438E+02[ 0.140E+02, 0.138E+02] d Ewald = 0.1388439E+02-0.629E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039219 1 .order -0.038834 -0.049157 -0.028511 (g-gl).g = 0.196E+00 g.g = 0.173E+00 gl.gl = 0.180E+00 g(Force) = 0.173E+00 g(Stress)= 0.000E+00 ortho = 0.228E-03 gamma = 1.09089 trial = 0.28306 opt step = 0.67394 (harmonic = 0.67394) maximal distance =0.02536099 next E = -674.730346 (d E = -0.05852) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2631398E-01 (-0.2231653E+01) number of electron 559.9999890 magnetization augmentation part 34.6244940 magnetization free energy = -0.665305680203E+03 energy without entropy= -0.665305680203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4491262E-01 (-0.5273200E-01) number of electron 559.9999891 magnetization augmentation part 34.6305677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 0.8674 free energy = -0.665350592820E+03 energy without entropy= -0.665350592820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2864225E-02 (-0.1273623E-02) number of electron 559.9999891 magnetization augmentation part 34.6279673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 1.0445 1.6163 free energy = -0.665347728595E+03 energy without entropy= -0.665347728595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9677466E-03 (-0.1096590E-02) number of electron 559.9999891 magnetization augmentation part 34.6254566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 2.0354 0.9213 0.9213 free energy = -0.665346760849E+03 energy without entropy= -0.665346760849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1006161E-03 (-0.2046392E-03) number of electron 559.9999891 magnetization augmentation part 34.6261115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 2.3960 0.9987 0.9987 0.8410 free energy = -0.665346660232E+03 energy without entropy= -0.665346660232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4678470E-04 (-0.4387352E-04) number of electron 559.9999891 magnetization augmentation part 34.6261115 magnetization free energy = -0.665346707017E+03 energy without entropy= -0.665346707017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0146 2 -38.7980 3 -38.8858 4 -38.8858 5 -37.8539 6 -39.5736 7 -38.8930 8 -38.8930 9 -43.3187 10 -43.3187 11 -44.0760 12 -44.0760 13 -45.1453 14 -44.2534 15 -43.3951 16 -43.3951 17 -98.0590 18 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1.17965 1.06041 0.056482 0.090207 -0.044090 1.11983 14.87595 1.06041 0.056482 -0.090207 -0.044090 2.57525 1.56821 0.54350 0.101090 -0.010156 0.055315 2.57525 14.48739 0.54350 0.101090 0.010156 0.055315 7.48749 1.96066 3.90037 -0.022367 0.018345 0.010452 7.48749 14.09494 3.90037 -0.022367 -0.018345 0.010452 7.11274 3.22866 3.06232 0.037955 -0.003105 -0.057444 7.11274 12.82694 3.06232 0.037955 0.003105 -0.057444 5.43021 0.00000 5.67993 0.028170 0.000000 -0.226447 4.31859 0.00000 6.76577 -0.249972 0.000000 -0.059053 ----------------------------------------------------------------------------------- total drift: 0.047823 0.000000 -0.161254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7311295352 eV energy without entropy= -674.7311295352 energy(sigma->0) = -674.73112954 d Force = 0.1984969E-01[ 0.328E-03, 0.394E-01] d Energy = 0.2008376E-01-0.234E-03 d Force = 0.1946705E+02[ 0.196E+02, 0.193E+02] d Ewald = 0.1946709E+02-0.360E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1653147E-01 (-0.1284478E+01) number of electron 559.9999884 magnetization augmentation part 34.6399483 magnetization free energy = -0.665363191707E+03 energy without entropy= -0.665363191707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2667472E-01 (-0.3099482E-01) number of electron 559.9999884 magnetization augmentation part 34.6375361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 1.0076 free energy = -0.665389866425E+03 energy without entropy= -0.665389866425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1846657E-02 (-0.7880417E-03) number of electron 559.9999884 magnetization augmentation part 34.6388889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 1.0640 1.7479 free energy = -0.665388019768E+03 energy without entropy= -0.665388019768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5378323E-03 (-0.4215058E-03) number of electron 559.9999884 magnetization augmentation part 34.6400719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 2.1468 0.9788 0.9788 free energy = -0.665387481936E+03 energy without entropy= -0.665387481936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4810223E-05 (-0.7604599E-04) number of electron 559.9999884 magnetization augmentation part 34.6400719 magnetization free energy = -0.665387486746E+03 energy without entropy= -0.665387486746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0059 2 -38.7875 3 -38.8860 4 -38.8860 5 -37.8548 6 -39.5723 7 -38.8834 8 -38.8834 9 -43.2978 10 -43.2978 11 -44.0758 12 -44.0758 13 -45.1694 14 -44.2516 15 -43.4192 16 -43.4192 17 -98.0656 18 -98.0656 19 -97.8755 20 -97.8755 21 -99.4419 22 -99.4419 23 -98.8759 24 -98.8759 25 -97.5499 26 -96.7761 27 -96.9529 28 -96.9529 29 -98.4322 30 -98.4631 31 -96.7457 32 -96.7457 33 -77.8681 34 -77.8681 35 -77.6672 36 -77.6672 37 -77.7077 38 -77.7077 39 -77.4372 40 -77.4372 41 -77.4120 42 -77.4120 43 -77.3205 44 -77.3205 45 -77.9208 46 -77.9208 47 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7.77245 0.00000 -0.35099 -0.079091 0.000000 -0.022479 5.98959 0.00000 9.43865 0.012197 0.000000 -0.058446 4.57829 0.00000 10.07789 0.002870 0.000000 0.037624 1.64672 2.63550 4.35634 -0.039887 -0.110105 -0.059142 1.64672 13.42010 4.35634 -0.039887 0.110105 -0.059142 0.41285 2.24762 3.38131 0.010104 -0.076227 0.018330 0.41285 13.80798 3.38131 0.010104 0.076227 0.018330 5.45161 5.96035 1.08865 0.007724 -0.008631 -0.028823 5.45161 10.09525 1.08865 0.007724 0.008631 -0.028823 6.38998 6.33416 -0.06540 -0.000958 0.037204 0.038128 6.38998 9.72144 -0.06540 -0.000958 -0.037204 0.038128 1.12733 1.17682 1.06609 0.057147 0.108200 -0.061441 1.12733 14.87878 1.06609 0.057147 -0.108200 -0.061441 2.58641 1.56855 0.54766 -0.104339 0.059230 0.071983 2.58641 14.48705 0.54766 -0.104339 -0.059230 0.071983 7.48916 1.96240 3.90396 -0.023147 0.011733 0.007944 7.48916 14.09320 3.90396 -0.023147 -0.011733 0.007944 7.11719 3.22943 3.06138 0.059709 -0.016578 -0.021651 7.11719 12.82617 3.06138 0.059709 0.016578 -0.021651 5.42961 0.00000 5.67395 0.008564 0.000000 -0.061270 4.31091 0.00000 6.75749 -0.032237 0.000000 -0.080102 ----------------------------------------------------------------------------------- total drift: 0.063561 0.000000 -0.121395 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7718578643 eV energy without entropy= -674.7718578643 energy(sigma->0) = -674.77185786 d Force = 0.4044368E-01[ 0.214E-01, 0.595E-01] d Energy = 0.4072833E-01-0.285E-03 d Force =-0.3579845E+01[-0.354E+01,-0.362E+01] d Ewald =-0.3579979E+01 0.134E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.040728 1 .order -0.040444 -0.059473 -0.021414 (g-gl).g = 0.132E+00 g.g = 0.164E+00 gl.gl = 0.173E+00 g(Force) = 0.164E+00 g(Stress)= 0.000E+00 ortho = 0.839E-03 gamma = 0.76391 trial = 0.36123 opt step = 0.56448 (harmonic = 0.56448) maximal distance =0.01744002 next E = -674.777598 (d E = -0.04647) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1971303E-02 (-0.4061231E+00) number of electron 559.9999888 magnetization augmentation part 34.6467451 magnetization free energy = -0.665385510634E+03 energy without entropy= -0.665385510634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8468414E-02 (-0.9869590E-02) number of electron 559.9999888 magnetization augmentation part 34.6449976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.665393979047E+03 energy without entropy= -0.665393979047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5994226E-03 (-0.2447328E-03) number of electron 559.9999888 magnetization augmentation part 34.6462261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 1.0525 1.7925 free energy = -0.665393379625E+03 energy without entropy= -0.665393379625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1653007E-03 (-0.1360546E-03) number of electron 559.9999888 magnetization augmentation part 34.6469686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 2.1803 0.9900 0.9900 free energy = -0.665393214324E+03 energy without entropy= -0.665393214324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1379174E-04 (-0.2495784E-04) number of electron 559.9999888 magnetization augmentation part 34.6469686 magnetization free energy = -0.665393228116E+03 energy without entropy= -0.665393228116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9978 2 -38.7776 3 -38.8856 4 -38.8856 5 -37.8527 6 -39.5693 7 -38.8744 8 -38.8744 9 -43.2823 10 -43.2823 11 -44.0753 12 -44.0753 13 -45.1846 14 -44.2510 15 -43.4347 16 -43.4347 17 -98.0675 18 -98.0675 19 -97.8652 20 -97.8652 21 -99.4394 22 -99.4394 23 -98.8769 24 -98.8769 25 -97.5454 26 -96.7754 27 -96.9421 28 -96.9421 29 -98.4275 30 -98.4524 31 -96.7380 32 -96.7380 33 -77.8864 34 -77.8864 35 -77.6724 36 -77.6724 37 -77.7293 38 -77.7293 39 -77.4272 40 -77.4272 41 -77.4145 42 -77.4145 43 -77.2803 44 -77.2803 45 -77.9102 46 -77.9102 47 -77.4135 48 -77.4135 49 -76.7923 50 -79.6403 51 -78.9141 52 -78.9141 53 -77.2696 54 -77.2696 55 -78.8478 56 -78.8478 57 -78.9392 58 -78.9392 59 -78.6877 60 -78.6860 61 -78.6860 62 -78.9282 63 -78.9282 64 -79.0380 65 -79.0380 66 -79.2506 67 -79.2506 68 -78.8779 69 -78.8779 70 -78.3149 71 -78.3149 72 -78.9908 73 -78.9908 74 -78.2595 75 -78.2595 76 -80.5920 77 -76.5054 78 -79.8475 79 -79.8475 80 -77.4401 81 -77.4401 82 -79.8156 83 -79.8156 84 -79.3709 85 -79.3709 86 -78.5695 87 -40.7591 88 -40.8140 89 -42.3631 90 -43.4778 91 -41.8554 92 -41.8554 93 -42.3964 94 -42.3964 95 -41.1543 96 -41.1543 97 -41.2738 98 -41.2738 99 -42.6279 100 -42.6279 101 -41.5121 102 -41.5121 103 -42.5811 104 -42.5811 105 -41.6605 106 -41.6605 107 -42.3213 108 -42.2568 109 -43.5763 110 -44.5475 111 -40.5660 112 -40.4225 113 -41.9921 114 -41.9921 115 -43.6195 116 -43.6195 117 -41.2909 118 -41.2909 119 -41.6534 120 -41.6534 121 -43.2027 122 -43.2027 123 -43.0929 124 -43.0929 125 -43.0414 126 -43.0414 127 -42.4468 128 -42.4468 129 -42.6410 130 -42.5164 E-fermi : 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-22.9239 2.00000 45 -22.4712 2.00000 46 -22.4705 2.00000 47 -22.3347 2.00000 48 -22.3345 2.00000 49 -22.1617 2.00000 50 -22.1390 2.00000 51 -22.1387 2.00000 52 -22.1348 2.00000 53 -22.0358 2.00000 54 -22.0318 2.00000 55 -22.0030 2.00000 56 -22.0022 2.00000 57 -21.9928 2.00000 58 -21.9752 2.00000 59 -21.9397 2.00000 60 -21.9379 2.00000 61 -21.4425 2.00000 62 -21.1919 2.00000 63 -18.1332 2.00000 64 -18.0424 2.00000 65 -17.1395 2.00000 66 -16.7631 2.00000 67 -16.7301 2.00000 68 -16.5347 2.00000 69 -16.4568 2.00000 70 -16.2989 2.00000 71 -15.8708 2.00000 72 -15.7720 2.00000 73 -15.7094 2.00000 74 -15.2966 2.00000 75 -15.2893 2.00000 76 -15.2668 2.00000 77 -15.2403 2.00000 78 -15.2174 2.00000 79 -15.2056 2.00000 80 -15.1863 2.00000 81 -15.1835 2.00000 82 -15.1747 2.00000 83 -15.1213 2.00000 84 -15.1133 2.00000 85 -15.0792 2.00000 86 -15.0678 2.00000 87 -15.0421 2.00000 88 -15.0320 2.00000 89 -15.0164 2.00000 90 -14.9936 2.00000 91 -14.9714 2.00000 92 -14.2121 2.00000 93 -14.1370 2.00000 94 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2.00000 143 -9.5670 2.00000 144 -9.5431 2.00000 145 -9.3833 2.00000 146 -9.3266 2.00000 147 -9.2800 2.00000 148 -9.2717 2.00000 149 -9.2089 2.00000 150 -9.2043 2.00000 151 -9.1035 2.00000 152 -9.1032 2.00000 153 -9.0697 2.00000 154 -9.0623 2.00000 155 -9.0070 2.00000 156 -8.9717 2.00000 157 -8.6770 2.00000 158 -8.6573 2.00000 159 -8.5363 2.00000 160 -8.5049 2.00000 161 -8.4518 2.00000 162 -8.3998 2.00000 163 -8.1633 2.00000 164 -8.0911 2.00000 165 -8.0884 2.00000 166 -7.9623 2.00000 167 -7.8434 2.00000 168 -7.7602 2.00000 169 -7.7191 2.00000 170 -7.6789 2.00000 171 -7.6375 2.00000 172 -7.5887 2.00000 173 -7.4922 2.00000 174 -7.4868 2.00000 175 -7.4740 2.00000 176 -7.4244 2.00000 177 -7.4069 2.00000 178 -7.3275 2.00000 179 -7.2618 2.00000 180 -7.2215 2.00000 181 -7.1782 2.00000 182 -7.1712 2.00000 183 -7.1349 2.00000 184 -7.0793 2.00000 185 -6.9194 2.00000 186 -6.8939 2.00000 187 -6.8462 2.00000 188 -6.7831 2.00000 189 -6.7625 2.00000 190 -6.7048 2.00000 191 -6.6676 2.00000 192 -6.6149 2.00000 193 -6.5880 2.00000 194 -6.5871 2.00000 195 -6.5608 2.00000 196 -6.4697 2.00000 197 -6.4478 2.00000 198 -6.4257 2.00000 199 -6.4021 2.00000 200 -6.3928 2.00000 201 -6.3873 2.00000 202 -6.3501 2.00000 203 -6.3148 2.00000 204 -6.2832 2.00000 205 -6.2708 2.00000 206 -6.2443 2.00000 207 -6.2414 2.00000 208 -6.1623 2.00000 209 -6.1496 2.00000 210 -6.1211 2.00000 211 -6.1179 2.00000 212 -6.0706 2.00000 213 -6.0543 2.00000 214 -6.0193 2.00000 215 -6.0071 2.00000 216 -5.9395 2.00000 217 -5.9023 2.00000 218 -5.8880 2.00000 219 -5.8515 2.00000 220 -5.8435 2.00000 221 -5.8269 2.00000 222 -5.8016 2.00000 223 -5.7364 2.00000 224 -5.7198 2.00000 225 -5.7152 2.00000 226 -5.6460 2.00000 227 -5.6453 2.00000 228 -5.6202 2.00000 229 -5.5922 2.00000 230 -5.5905 2.00000 231 -5.5666 2.00000 232 -5.5120 2.00000 233 -5.4983 2.00000 234 -5.4702 2.00000 235 -5.4645 2.00000 236 -5.4589 2.00000 237 -5.3426 2.00000 238 -5.3283 2.00000 239 -5.3015 2.00000 240 -5.2455 2.00000 241 -5.2392 2.00000 242 -5.1971 2.00000 243 -5.1722 2.00000 244 -5.0790 2.00000 245 -5.0206 2.00000 246 -4.9390 2.00000 247 -4.9018 2.00000 248 -4.8245 2.00000 249 -4.8128 2.00000 250 -4.7830 2.00000 251 -4.7785 2.00000 252 -4.6946 2.00000 253 -4.6427 2.00000 254 -4.5624 2.00000 255 -4.5430 2.00000 256 -4.5213 2.00000 257 -4.5007 2.00000 258 -4.4836 2.00000 259 -4.4795 2.00000 260 -4.4200 2.00000 261 -4.4175 2.00000 262 -4.3874 2.00000 263 -4.3798 2.00000 264 -4.2235 2.00000 265 -4.1795 2.00000 266 -4.1611 2.00000 267 -4.1359 2.00000 268 -4.1033 2.00000 269 -4.0930 2.00000 270 -4.0908 2.00000 271 -4.0702 2.00000 272 -4.0655 2.00000 273 -4.0522 2.00000 274 -3.9285 2.00000 275 -3.9191 2.00000 276 -3.9185 2.00000 277 -3.7174 2.00000 278 -3.6803 2.00000 279 -3.4384 2.00000 280 -3.1997 2.00000 281 0.1013 0.00000 282 0.5845 0.00000 283 1.1005 0.00000 284 1.4293 0.00000 285 1.4302 0.00000 286 1.6985 0.00000 287 1.7544 0.00000 288 1.8367 0.00000 289 2.0333 0.00000 290 2.1244 0.00000 291 2.2077 0.00000 292 2.3537 0.00000 293 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-.348E-12 -.206E-11 0.826E+02 0.000E+00 -.885E+02 0.235E-01 0.912E-11 -.453E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.00737 8.02780 3.94745 -0.010482 0.000000 0.018846 4.72400 8.02780 6.41226 -0.026850 0.000000 0.050582 5.57082 13.21396 5.99316 -0.071370 0.025960 -0.037122 5.57082 2.84164 5.99316 -0.071370 -0.025960 -0.037122 1.44012 0.00000 7.83938 -0.040157 0.000000 0.016568 3.22558 0.00000 3.68727 -0.094819 0.000000 -0.017630 3.04203 5.10966 4.36547 -0.022743 -0.089881 -0.034117 3.04203 10.94594 4.36547 -0.022743 0.089881 -0.034117 8.87034 11.98321 5.09832 0.014749 -0.019253 -0.091411 8.87034 4.07239 5.09832 0.014749 0.019253 -0.091411 1.71121 3.59948 1.66322 -0.094161 0.099363 -0.084633 1.71121 12.45612 1.66322 -0.094161 -0.099363 -0.084633 0.97118 8.02780 1.25861 0.081604 0.000000 0.032797 5.62843 0.00000 1.38594 0.088894 0.000000 -0.031046 6.52650 12.00525 9.02637 0.070492 0.084803 0.083093 6.52650 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-0.003239 0.000000 0.030136 4.30658 0.00000 6.75284 0.085740 0.000000 -0.090473 ----------------------------------------------------------------------------------- total drift: 0.103005 0.000000 -0.131006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7775987224 eV energy without entropy= -674.7775987224 energy(sigma->0) = -674.77759872 d Force = 0.5844744E-02[-0.359E-03, 0.120E-01] d Energy = 0.5740858E-02 0.104E-03 d Force =-0.1981860E+01[-0.197E+01,-0.199E+01] d Ewald =-0.1981882E+01 0.226E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1270782E-01 (-0.1316468E+01) number of electron 559.9999918 magnetization augmentation part 34.6628298 magnetization free energy = -0.665405922146E+03 energy without entropy= -0.665405922146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2752806E-01 (-0.3145415E-01) number of electron 559.9999918 magnetization augmentation part 34.6581737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 0.9700 free energy = -0.665433450206E+03 energy without entropy= -0.665433450206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1876008E-02 (-0.6721043E-03) number of electron 559.9999918 magnetization augmentation part 34.6608956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 1.0477 1.8483 free energy = -0.665431574198E+03 energy without entropy= -0.665431574198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4619258E-03 (-0.4699146E-03) number of electron 559.9999918 magnetization augmentation part 34.6632852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 2.1768 1.0101 1.0101 free energy = -0.665431112272E+03 energy without entropy= -0.665431112272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3241781E-05 (-0.8874785E-04) number of electron 559.9999918 magnetization augmentation part 34.6632852 magnetization free energy = -0.665431115514E+03 energy without entropy= -0.665431115514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9958 2 -38.7614 3 -38.8845 4 -38.8845 5 -37.8660 6 -39.5797 7 -38.8726 8 -38.8726 9 -43.2842 10 -43.2842 11 -44.0787 12 -44.0787 13 -45.1933 14 -44.2599 15 -43.4190 16 -43.4190 17 -98.0769 18 -98.0769 19 -97.8419 20 -97.8419 21 -99.4379 22 -99.4379 23 -98.8716 24 -98.8716 25 -97.5413 26 -96.7770 27 -96.9375 28 -96.9375 29 -98.4315 30 -98.4468 31 -96.7353 32 -96.7353 33 -77.8584 34 -77.8584 35 -77.6543 36 -77.6543 37 -77.7210 38 -77.7210 39 -77.4705 40 -77.4705 41 -77.3581 42 -77.3581 43 -77.3057 44 -77.3057 45 -77.9245 46 -77.9245 47 -77.3997 48 -77.3997 49 -76.7904 50 -79.6662 51 -78.9059 52 -78.9059 53 -77.2550 54 -77.2550 55 -78.8456 56 -78.8456 57 -78.9485 58 -78.9485 59 -78.6859 60 -78.6723 61 -78.6723 62 -78.9191 63 -78.9191 64 -79.0479 65 -79.0479 66 -79.2317 67 -79.2317 68 -78.8846 69 -78.8846 70 -78.3069 71 -78.3069 72 -79.0158 73 -79.0158 74 -78.2693 75 -78.2693 76 -80.5947 77 -76.5015 78 -79.8295 79 -79.8295 80 -77.4488 81 -77.4488 82 -79.8302 83 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0.056344 5.56907 13.21383 5.99554 -0.073566 0.028798 -0.035509 5.56907 2.84177 5.99554 -0.073566 -0.028798 -0.035509 1.43772 0.00000 7.83968 -0.013835 0.000000 0.035731 3.21035 0.00000 3.68182 -0.074698 0.000000 -0.002236 3.04168 5.10853 4.36379 -0.017075 -0.092796 -0.037862 3.04168 10.94707 4.36379 -0.017075 0.092796 -0.037862 8.86678 11.98300 5.09849 0.021210 -0.061680 -0.084886 8.86678 4.07260 5.09849 0.021210 0.061680 -0.084886 1.70755 3.59923 1.65367 -0.064783 0.094361 -0.055292 1.70755 12.45637 1.65367 -0.064783 -0.094361 -0.055292 0.97734 8.02780 1.26053 0.031718 0.000000 0.059487 5.62634 0.00000 1.38740 0.109039 0.000000 -0.057967 6.52959 12.00415 9.02450 0.017196 0.046256 0.088381 6.52959 4.05145 9.02450 0.017196 -0.046256 0.088381 8.47083 13.34895 7.94498 0.078384 -0.023699 -0.127934 8.47083 2.70665 7.94498 0.078384 0.023699 -0.127934 3.82856 10.89783 7.99724 -0.106421 -0.160705 -0.107761 3.82856 5.15777 7.99724 -0.106421 0.160705 -0.107761 9.54478 5.46748 2.09586 0.009447 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0.045926 0.029686 4.18192 9.66128 8.75028 0.020288 0.054807 0.048718 4.18192 6.39432 8.75028 0.020288 -0.054807 0.048718 2.40131 11.21503 8.08580 -0.077820 0.072820 -0.019920 2.40131 4.84057 8.08580 -0.077820 -0.072820 -0.019920 8.64824 13.44296 6.44853 0.076174 0.011417 0.058993 8.64824 2.61264 6.44853 0.076174 -0.011417 0.058993 4.28099 10.73117 6.58149 -0.013512 0.082085 -0.055574 4.28099 5.32443 6.58149 -0.013512 -0.082085 -0.055574 0.76350 8.02780 9.54920 0.082908 0.000000 -0.203128 2.62634 8.02780 0.21221 -0.090163 0.000000 0.069563 7.32630 10.89641 5.82125 0.038379 -0.032846 0.097101 7.32630 5.15919 5.82125 0.038379 0.032846 0.097101 2.74282 14.35218 9.57875 0.121652 0.096233 -0.058317 2.74282 1.70342 9.57875 0.121652 -0.096233 -0.058317 6.50624 10.17412 9.80215 0.043960 0.100989 -0.027410 6.50624 5.88148 9.80215 0.043960 -0.100989 -0.027410 0.76272 10.93583 5.98486 -0.026953 -0.006061 -0.044004 0.76272 5.11977 5.98486 -0.026953 0.006061 -0.044004 3.43222 8.02780 2.57381 -0.117138 0.000000 0.033311 3.64247 3.76988 1.26724 0.038228 0.092566 0.052939 3.64247 12.28572 1.26724 0.038228 -0.092566 0.052939 9.32272 4.21804 1.33038 0.078619 -0.060623 -0.094883 9.32272 11.83756 1.33038 0.078619 0.060623 -0.094883 1.45730 5.61894 2.18626 0.072947 0.016150 -0.095682 1.45730 10.43666 2.18626 0.072947 -0.016150 -0.095682 9.06738 6.69008 1.37968 0.055747 0.031231 0.032652 9.06738 9.36552 1.37968 0.055747 -0.031231 0.032652 4.31679 1.43729 1.20649 -0.018947 0.032461 -0.046858 4.31679 14.61831 1.20649 -0.018947 -0.032461 -0.046858 6.00527 3.14916 1.63276 0.021473 0.023480 0.000753 6.00527 12.90644 1.63276 0.021473 -0.023480 0.000753 8.95422 5.41261 3.44149 -0.051292 0.046761 0.087285 8.95422 10.64299 3.44149 -0.051292 -0.046761 0.087285 4.27813 2.65299 3.31401 -0.002253 0.030818 0.165132 4.27813 13.40261 3.31401 -0.002253 -0.030818 0.165132 7.40834 0.00000 0.53651 -0.291529 0.000000 -0.020582 5.52900 0.00000 10.29317 0.075638 0.000000 0.008241 1.04804 2.96561 3.55212 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3.37658 -0.000362 0.084542 0.010935 5.44907 5.95811 1.08790 0.009425 -0.039412 0.043259 5.44907 10.09749 1.08790 0.009425 0.039412 0.043259 6.38241 6.34387 -0.06523 0.009909 0.036027 0.037893 6.38241 9.71173 -0.06523 0.009909 -0.036027 0.037893 1.13948 1.17447 1.07345 0.016221 0.040014 -0.040774 1.13948 14.88113 1.07345 0.016221 -0.040014 -0.040774 2.59966 1.57060 0.55520 -0.113438 0.035181 0.073493 2.59966 14.48500 0.55520 -0.113438 -0.035181 0.073493 7.49127 1.96514 3.90943 -0.019009 0.026989 0.002298 7.49127 14.09046 3.90943 -0.019009 -0.026989 0.002298 7.12501 3.23020 3.05996 0.061026 -0.016995 -0.018481 7.12501 12.82540 3.05996 0.061026 0.016995 -0.018481 5.42867 0.00000 5.66548 -0.017178 0.000000 0.117804 4.30078 0.00000 6.74366 0.123942 0.000000 -0.090209 ----------------------------------------------------------------------------------- total drift: 0.101397 0.000000 -0.076821 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8164235857 eV energy without entropy= -674.8164235857 energy(sigma->0) = -674.81642359 d Force = 0.3951665E-01[ 0.263E-01, 0.527E-01] d Energy = 0.3882486E-01 0.692E-03 d Force =-0.1116277E+02[-0.111E+02,-0.113E+02] d Ewald =-0.1116279E+02 0.264E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038825 1 .order -0.039517 -0.052738 -0.026295 (g-gl).g = 0.167E+00 g.g = 0.161E+00 gl.gl = 0.164E+00 g(Force) = 0.161E+00 g(Stress)= 0.000E+00 ortho =-0.177E-02 gamma = 1.01710 trial = 0.33189 opt step = 0.91255 (harmonic = 0.66194) maximal distance =0.03166306 next E = -674.835721 (d E = -0.05812) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7717551E-01 (-0.4031576E+01) number of electron 559.9999990 magnetization augmentation part 34.6899258 magnetization free energy = -0.665353936760E+03 energy without entropy= -0.665353936760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8441066E-01 (-0.9623143E-01) number of electron 559.9999989 magnetization augmentation part 34.6838837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 0.9832 free energy = -0.665438347420E+03 energy without entropy= -0.665438347420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5808876E-02 (-0.2072534E-02) number of electron 559.9999989 magnetization augmentation part 34.6862411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 1.0442 1.8582 free energy = -0.665432538544E+03 energy without entropy= -0.665432538544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1464732E-02 (-0.1411851E-02) number of electron 559.9999989 magnetization augmentation part 34.6894093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4073 2.1886 1.0167 1.0167 free energy = -0.665431073812E+03 energy without entropy= -0.665431073812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2689000E-04 (-0.2723754E-03) number of electron 559.9999989 magnetization augmentation part 34.6879905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.3782 1.0867 1.0867 0.7874 free energy = -0.665431046922E+03 energy without entropy= -0.665431046922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5668832E-04 (-0.4067382E-04) number of electron 559.9999989 magnetization augmentation part 34.6879905 magnetization free energy = -0.665431103611E+03 energy without entropy= -0.665431103611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9946 2 -38.7299 3 -38.8824 4 -38.8824 5 -37.8959 6 -39.6032 7 -38.8721 8 -38.8721 9 -43.2920 10 -43.2920 11 -44.0875 12 -44.0875 13 -45.2071 14 -44.2778 15 -43.3853 16 -43.3853 17 -98.0959 18 -98.0959 19 -97.8025 20 -97.8025 21 -99.4371 22 -99.4371 23 -98.8652 24 -98.8652 25 -97.5376 26 -96.7792 27 -96.9329 28 -96.9329 29 -98.4392 30 -98.4405 31 -96.7305 32 -96.7305 33 -77.8085 34 -77.8085 35 -77.6252 36 -77.6252 37 -77.7056 38 -77.7056 39 -77.5467 40 -77.5467 41 -77.2620 42 -77.2620 43 -77.3473 44 -77.3473 45 -77.9527 46 -77.9527 47 -77.3746 48 -77.3746 49 -76.7860 50 -79.7102 51 -78.8909 52 -78.8909 53 -77.2301 54 -77.2301 55 -78.8372 56 -78.8372 57 -78.9660 58 -78.9660 59 -78.6844 60 -78.6486 61 -78.6486 62 -78.9072 63 -78.9072 64 -79.0659 65 -79.0659 66 -79.1995 67 -79.1995 68 -78.8964 69 -78.8964 70 -78.2961 71 -78.2961 72 -79.0599 73 -79.0599 74 -78.2882 75 -78.2882 76 -80.6004 77 -76.4915 78 -79.8021 79 -79.8021 80 -77.4624 81 -77.4624 82 -79.8539 83 -79.8539 84 -79.4187 85 -79.4187 86 -78.5464 87 -40.7390 88 -40.7919 89 -42.4201 90 -43.5902 91 -41.8563 92 -41.8563 93 -42.3478 94 -42.3478 95 -40.9832 96 -40.9832 97 -41.3649 98 -41.3649 99 -42.6015 100 -42.6015 101 -41.5761 102 -41.5761 103 -42.6357 104 -42.6357 105 -41.6839 106 -41.6839 107 -42.3515 108 -42.1698 109 -43.7003 110 -44.5913 111 -40.5396 112 -40.4439 113 -41.9824 114 -41.9824 115 -43.5561 116 -43.5561 117 -41.3325 118 -41.3325 119 -41.6431 120 -41.6431 121 -43.3171 122 -43.3171 123 -43.1891 124 -43.1891 125 -43.0737 126 -43.0737 127 -42.4931 128 -42.4931 129 -42.5415 130 -42.4614 E-fermi : -2.9058 XC(G=0): -4.2250 alpha+bet : -3.3226 Fermi energy: -2.9057770370 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3366 2.00000 2 -31.7331 2.00000 3 -31.6303 2.00000 4 -31.6300 2.00000 5 -31.6117 2.00000 6 -31.6114 2.00000 7 -31.4550 2.00000 8 -30.6446 2.00000 9 -27.9878 2.00000 10 -27.9751 2.00000 11 -27.3006 2.00000 12 -27.2939 2.00000 13 -26.4993 2.00000 14 -26.4993 2.00000 15 -26.2342 2.00000 16 -26.2334 2.00000 17 -25.2230 2.00000 18 -24.5611 2.00000 19 -24.5138 2.00000 20 -24.3212 2.00000 21 -24.3019 2.00000 22 -24.2981 2.00000 23 -24.0425 2.00000 24 -24.0401 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-0.097786 0.018145 1.15334 14.88245 1.08075 -0.055643 0.097786 0.018145 2.61185 1.57384 0.56428 0.069766 -0.067285 0.065414 2.61185 14.48176 0.56428 0.069766 0.067285 0.065414 7.49334 1.96823 3.91548 -0.008904 0.065975 -0.005069 7.49334 14.08737 3.91548 -0.008904 -0.065975 -0.005069 7.13431 3.23079 3.05841 0.041052 -0.004609 -0.049028 7.13431 12.82481 3.05841 0.041052 0.004609 -0.049028 5.42760 0.00000 5.65655 -0.042111 0.000000 0.268995 4.29062 0.00000 6.72759 0.196205 0.000000 -0.086011 ----------------------------------------------------------------------------------- total drift: 0.042966 0.000000 -0.168743 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8181781752 eV energy without entropy= -674.8181781752 energy(sigma->0) = -674.81817818 d Force = 0.2833867E-02[-0.403E-01, 0.460E-01] d Energy = 0.1754590E-02 0.108E-02 d Force =-0.1910570E+02[-0.188E+02,-0.194E+02] d Ewald =-0.1910576E+02 0.657E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6003573E-02 (-0.8782688E+00) number of electron 559.9999958 magnetization augmentation part 34.6761295 magnetization free energy = -0.665425043350E+03 energy without entropy= -0.665425043350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1838043E-01 (-0.2107621E-01) number of electron 559.9999958 magnetization augmentation part 34.6816421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9211 0.9211 free energy = -0.665443423782E+03 energy without entropy= -0.665443423782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1185766E-02 (-0.4473553E-03) number of electron 559.9999958 magnetization augmentation part 34.6770122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 1.0637 1.8292 free energy = -0.665442238016E+03 energy without entropy= -0.665442238016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2445365E-03 (-0.3519056E-03) number of electron 559.9999958 magnetization augmentation part 34.6740389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 2.1910 1.0139 1.0139 free energy = -0.665441993479E+03 energy without entropy= -0.665441993479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1481538E-04 (-0.6818693E-04) number of electron 559.9999958 magnetization augmentation part 34.6740389 magnetization free energy = -0.665442008295E+03 energy without entropy= -0.665442008295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9946 2 -38.7359 3 -38.8818 4 -38.8818 5 -37.8845 6 -39.5942 7 -38.8704 8 -38.8704 9 -43.2896 10 -43.2896 11 -44.0841 12 -44.0841 13 -45.2040 14 -44.2714 15 -43.3944 16 -43.3944 17 -98.0861 18 -98.0861 19 -97.8174 20 -97.8174 21 -99.4411 22 -99.4411 23 -98.8720 24 -98.8720 25 -97.5389 26 -96.7742 27 -96.9349 28 -96.9349 29 -98.4355 30 -98.4449 31 -96.7317 32 -96.7317 33 -77.8262 34 -77.8262 35 -77.6377 36 -77.6377 37 -77.7134 38 -77.7134 39 -77.5089 40 -77.5089 41 -77.3012 42 -77.3012 43 -77.3211 44 -77.3211 45 -77.9394 46 -77.9394 47 -77.3813 48 -77.3813 49 -76.7833 50 -79.6967 51 -78.8962 52 -78.8962 53 -77.2341 54 -77.2341 55 -78.8339 56 -78.8339 57 -78.9554 58 -78.9554 59 -78.6865 60 -78.6646 61 -78.6646 62 -78.9153 63 -78.9153 64 -79.0594 65 -79.0594 66 -79.2192 67 -79.2192 68 -78.8939 69 -78.8939 70 -78.3042 71 -78.3042 72 -79.0400 73 -79.0400 74 -78.2786 75 -78.2786 76 -80.5981 77 -76.4892 78 -79.8151 79 -79.8151 80 -77.4615 81 -77.4615 82 -79.8437 83 -79.8437 84 -79.4047 85 -79.4047 86 -78.5525 87 -40.7393 88 -40.7983 89 -42.4098 90 -43.5683 91 -41.8547 92 -41.8547 93 -42.3612 94 -42.3612 95 -41.0268 96 -41.0268 97 -41.3301 98 -41.3301 99 -42.6016 100 -42.6016 101 -41.5506 102 -41.5506 103 -42.6182 104 -42.6182 105 -41.6741 106 -41.6741 107 -42.3443 108 -42.1965 109 -43.6601 110 -44.5808 111 -40.5426 112 -40.4311 113 -41.9830 114 -41.9830 115 -43.5747 116 -43.5747 117 -41.3267 118 -41.3267 119 -41.6513 120 -41.6513 121 -43.2837 122 -43.2837 123 -43.1650 124 -43.1650 125 -43.0653 126 -43.0653 127 -42.4802 128 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----------------------------------------------------------------------------------------------- -.862E+02 0.555E-10 0.933E+02 0.824E-12 -.242E-12 -.426E-13 0.861E+02 0.000E+00 -.937E+02 0.756E-01 -.305E-11 0.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01106 8.02780 3.94542 -0.007611 0.000000 0.021282 4.72170 8.02780 6.42321 -0.041438 0.000000 0.066170 5.56744 13.21371 5.99776 -0.071756 0.025990 -0.026924 5.56744 2.84189 5.99776 -0.071756 -0.025990 -0.026924 1.43548 0.00000 7.83996 0.008759 0.000000 0.061180 3.19615 0.00000 3.67674 -0.063749 0.000000 0.006646 3.04136 5.10748 4.36222 -0.006654 -0.093769 -0.036215 3.04136 10.94812 4.36222 -0.006654 0.093769 -0.036215 8.86347 11.98281 5.09864 0.028479 -0.103139 -0.072848 8.86347 4.07279 5.09864 0.028479 0.103139 -0.072848 1.70413 3.59900 1.64478 -0.040707 0.090336 -0.020265 1.70413 12.45660 1.64478 -0.040707 -0.090336 -0.020265 0.98308 8.02780 1.26232 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4.38244 8.02780 2.82667 -0.048850 0.000000 -0.000890 8.16411 0.00000 1.16708 0.460330 0.000000 0.192311 7.75379 0.00000 -0.37116 0.038814 0.000000 -0.155936 5.97356 0.00000 9.42592 -0.005213 0.000000 -0.037254 4.57604 0.00000 10.09246 -0.156311 0.000000 -0.007355 1.65395 2.61694 4.34112 -0.075626 -0.070272 -0.061669 1.65395 13.43866 4.34112 -0.075626 0.070272 -0.061669 0.41367 2.23048 3.37390 0.012632 -0.064435 0.009457 0.41367 13.82512 3.37390 0.012632 0.064435 0.009457 5.44767 5.95668 1.08751 0.006800 -0.054616 0.077309 5.44767 10.09892 1.08751 0.006800 0.054616 0.077309 6.37831 6.34972 -0.06497 -0.032223 0.035233 0.048875 6.37831 9.70588 -0.06497 -0.032223 -0.035233 0.048875 1.14686 1.17377 1.07734 -0.022854 -0.035051 -0.007707 1.14686 14.88183 1.07734 -0.022854 0.035051 -0.007707 2.60616 1.57232 0.56004 -0.016165 -0.020047 0.070314 2.60616 14.48328 0.56004 -0.016165 0.020047 0.070314 7.49237 1.96679 3.91265 -0.013431 0.047044 -0.000512 7.49237 14.08881 3.91265 -0.013431 -0.047044 -0.000512 7.12997 3.23052 3.05914 0.050794 -0.010356 -0.033385 7.12997 12.82508 3.05914 0.050794 0.010356 -0.033385 5.42810 0.00000 5.66072 -0.030593 0.000000 0.199074 4.29537 0.00000 6.73510 0.162206 0.000000 -0.087566 ----------------------------------------------------------------------------------- total drift: 0.047240 0.000000 -0.254710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8282389679 eV energy without entropy= -674.8282389679 energy(sigma->0) = -674.82823897 d Force = 0.1002221E-01[ 0.120E-02, 0.188E-01] d Energy = 0.1006079E-01-0.386E-04 d Force = 0.8858588E+01[ 0.892E+01, 0.880E+01] d Ewald = 0.8858593E+01-0.536E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9987671E-02 (-0.1460429E+01) number of electron 559.9999992 magnetization augmentation part 34.6665294 magnetization free energy = -0.665451981150E+03 energy without entropy= -0.665451981150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2960205E-01 (-0.3442903E-01) number of electron 559.9999992 magnetization augmentation part 34.6697695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9252 0.9252 free energy = -0.665481583203E+03 energy without entropy= -0.665481583203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2089996E-02 (-0.7833146E-03) number of electron 559.9999992 magnetization augmentation part 34.6684512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 1.0478 1.6976 free energy = -0.665479493208E+03 energy without entropy= -0.665479493208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7367909E-03 (-0.5065928E-03) number of electron 559.9999992 magnetization augmentation part 34.6675602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.1234 0.9627 0.9627 free energy = -0.665478756417E+03 energy without entropy= -0.665478756417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2367993E-04 (-0.9487260E-04) number of electron 559.9999992 magnetization augmentation part 34.6675602 magnetization free energy = -0.665478732737E+03 energy without entropy= -0.665478732737E+03 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0.015842 1.65542 2.60833 4.33407 -0.059409 -0.049837 -0.041784 1.65542 13.44727 4.33407 -0.059409 0.049837 -0.041784 0.41413 2.22251 3.37123 0.051284 -0.002483 0.007573 0.41413 13.83309 3.37123 0.051284 0.002483 0.007573 5.44630 5.95437 1.08825 -0.007947 -0.020827 -0.014146 5.44630 10.10123 1.08825 -0.007947 0.020827 -0.014146 6.37353 6.35640 -0.06398 -0.064558 0.037184 0.045459 6.37353 9.69920 -0.06398 -0.064558 -0.037184 0.045459 1.15429 1.17251 1.08131 -0.025888 -0.056163 -0.011190 1.15429 14.88309 1.08131 -0.025888 0.056163 -0.011190 2.61275 1.57384 0.56617 0.130903 -0.086609 0.058568 2.61275 14.48176 0.56617 0.130903 0.086609 0.058568 7.49333 1.96921 3.91604 -0.022293 0.006310 -0.003958 7.49333 14.08639 3.91604 -0.022293 -0.006310 -0.003958 7.13593 3.23069 3.05777 0.029590 -0.004152 -0.057815 7.13593 12.82491 3.05777 0.029590 0.004152 -0.057815 5.42705 0.00000 5.65865 -0.013026 0.000000 0.029065 4.29207 0.00000 6.72480 0.003201 0.000000 -0.071154 ----------------------------------------------------------------------------------- total drift: 0.094642 -0.000000 -0.158158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8655892118 eV energy without entropy= -674.8655892118 energy(sigma->0) = -674.86558921 d Force = 0.3714035E-01[ 0.213E-01, 0.530E-01] d Energy = 0.3735024E-01-0.210E-03 d Force = 0.4602451E+01[ 0.471E+01, 0.449E+01] d Ewald = 0.4602576E+01-0.126E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037350 1 .order -0.037140 -0.052990 -0.021290 (g-gl).g = 0.171E+00 g.g = 0.178E+00 gl.gl = 0.161E+00 g(Force) = 0.178E+00 g(Stress)= 0.000E+00 ortho =-0.442E-02 gamma = 1.06324 trial = 0.30604 opt step = 0.51158 (harmonic = 0.51158) maximal distance =0.02370170 next E = -674.872529 (d E = -0.04429) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6386886E-02 (-0.6580431E+00) number of electron 560.0000006 magnetization augmentation part 34.6619300 magnetization free energy = -0.665472369531E+03 energy without entropy= -0.665472369531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1348841E-01 (-0.1573492E-01) number of electron 560.0000006 magnetization augmentation part 34.6637226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 free energy = -0.665485857943E+03 energy without entropy= -0.665485857943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9411967E-03 (-0.3460157E-03) number of electron 560.0000006 magnetization augmentation part 34.6631884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 1.0328 1.7602 free energy = -0.665484916747E+03 energy without entropy= -0.665484916747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3215633E-03 (-0.2280583E-03) number of electron 560.0000006 magnetization augmentation part 34.6626687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 2.1417 0.9750 0.9750 free energy = -0.665484595183E+03 energy without entropy= -0.665484595183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1191279E-04 (-0.4519581E-04) number of electron 560.0000006 magnetization augmentation part 34.6626687 magnetization free energy = -0.665484583271E+03 energy without entropy= -0.665484583271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9965 2 -38.7552 3 -38.8671 4 -38.8671 5 -37.8491 6 -39.6069 7 -38.8656 8 -38.8656 9 -43.2975 10 -43.2975 11 -44.0957 12 -44.0957 13 -45.2176 14 -44.2742 15 -43.3475 16 -43.3475 17 -98.0696 18 -98.0696 19 -97.8104 20 -97.8104 21 -99.4729 22 -99.4729 23 -98.8739 24 -98.8739 25 -97.5381 26 -96.7886 27 -96.8986 28 -96.8986 29 -98.4214 30 -98.4857 31 -96.7407 32 -96.7407 33 -77.7580 34 -77.7580 35 -77.6269 36 -77.6269 37 -77.6609 38 -77.6609 39 -77.4531 40 -77.4531 41 -77.3728 42 -77.3728 43 -77.2721 44 -77.2721 45 -77.9814 46 -77.9814 47 -77.4006 48 -77.4006 49 -76.8011 50 -79.7506 51 -78.8808 52 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XC(G=0): -4.2123 alpha+bet : -3.3226 Fermi energy: -2.9019989518 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3398 2.00000 2 -31.7354 2.00000 3 -31.6229 2.00000 4 -31.6226 2.00000 5 -31.5972 2.00000 6 -31.5968 2.00000 7 -31.4801 2.00000 8 -30.5980 2.00000 9 -27.9867 2.00000 10 -27.9739 2.00000 11 -27.2728 2.00000 12 -27.2659 2.00000 13 -26.4737 2.00000 14 -26.4737 2.00000 15 -26.2070 2.00000 16 -26.2062 2.00000 17 -25.1033 2.00000 18 -24.5929 2.00000 19 -24.5452 2.00000 20 -24.3446 2.00000 21 -24.2997 2.00000 22 -24.2953 2.00000 23 -24.0657 2.00000 24 -24.0637 2.00000 25 -23.9302 2.00000 26 -23.8906 2.00000 27 -23.8754 2.00000 28 -23.8284 2.00000 29 -23.5259 2.00000 30 -23.5236 2.00000 31 -23.4536 2.00000 32 -23.4477 2.00000 33 -23.4335 2.00000 34 -23.4270 2.00000 35 -23.4240 2.00000 36 -23.4185 2.00000 37 -23.3047 2.00000 38 -23.2535 2.00000 39 -23.2244 2.00000 40 -23.2204 2.00000 41 -23.0935 2.00000 42 -23.0446 2.00000 43 -22.9929 2.00000 44 -22.9651 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-.237E-12 -.189E-11 0.846E+02 0.000E+00 -.932E+02 -.286E-01 -.739E-11 -.833E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01399 8.02780 3.94422 -0.002903 0.000000 0.020278 4.71873 8.02780 6.43414 -0.035882 0.000000 0.027760 5.56281 13.21415 6.00099 -0.076369 0.030323 -0.011627 5.56281 2.84145 6.00099 -0.076369 -0.030323 -0.011627 1.43177 0.00000 7.84197 0.030525 0.000000 0.101508 3.16962 0.00000 3.66796 -0.012324 0.000000 0.033862 3.04062 5.10333 4.35857 -0.002981 -0.099850 -0.040145 3.04062 10.95227 4.35857 -0.002981 0.099850 -0.040145 8.85834 11.97993 5.09711 0.041597 -0.140374 -0.027847 8.85834 4.07567 5.09711 0.041597 0.140374 -0.027847 1.69712 3.60082 1.62863 0.060666 0.047156 0.023083 1.69712 12.45478 1.62863 0.060666 -0.047156 0.023083 0.99242 8.02780 1.26776 -0.091662 0.000000 0.147180 5.62406 0.00000 1.38901 0.084107 0.000000 -0.078245 6.53678 12.00146 9.02211 -0.087167 -0.016718 0.107542 6.53678 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-0.000713 0.000000 -0.086609 4.28986 0.00000 6.71789 -0.107113 0.000000 -0.060826 ----------------------------------------------------------------------------------- total drift: 0.120941 0.000000 -0.130511 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.8718752296 eV energy without entropy= -674.8718752296 energy(sigma->0) = -674.87187523 d Force = 0.6781915E-02[-0.735E-03, 0.143E-01] d Energy = 0.6286018E-02 0.496E-03 d Force = 0.3214833E+01[ 0.326E+01, 0.317E+01] d Ewald = 0.3214875E+01-0.428E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1077670E-01 (-0.8558552E+00) number of electron 560.0000010 magnetization augmentation part 34.6495953 magnetization free energy = -0.665495371888E+03 energy without entropy= -0.665495371888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1817562E-01 (-0.2111739E-01) number of electron 560.0000010 magnetization augmentation part 34.6556201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 0.9315 free energy = -0.665513547510E+03 energy without entropy= -0.665513547510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1315539E-02 (-0.4925021E-03) number of electron 560.0000010 magnetization augmentation part 34.6524772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 1.0526 1.8650 free energy = -0.665512231970E+03 energy without entropy= -0.665512231970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2742188E-03 (-0.3546349E-03) number of electron 560.0000010 magnetization augmentation part 34.6495046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 2.2499 0.9939 0.9939 free energy = -0.665511957752E+03 energy without entropy= -0.665511957752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8119852E-05 (-0.7326672E-04) number of electron 560.0000010 magnetization augmentation part 34.6495046 magnetization free energy = -0.665511949632E+03 energy without entropy= -0.665511949632E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251686 Edisp (eV): -9.38821 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 101292.75024 99830.54631************ -0.00000 -0.00000 526.15557 Hartree110122.71968109421.18647-99486.28289 0.00000 -0.00000 387.47441 E(xc) -2504.28561 -2508.08239 -2505.13420 -0.00000 -0.00000 2.21733 Local ************************205151.09174 -0.00000 -0.00000 -888.32081 n-local -663.17617 -679.75995 -683.29342 -0.00000 0.00000 -6.42132 augment 149.36458 163.55564 159.05111 0.00000 0.00000 -0.52528 Kinetic 10119.74473 10336.99895 10244.26273 0.00000 -0.00000 -21.29411 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.18236 -9.85295 -8.56883 0.00000 -0.00000 0.52269 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13.84354 3.36762 0.025307 0.001429 -0.017239 5.44407 5.95120 1.08800 -0.025247 -0.011861 -0.037394 5.44407 10.10440 1.08800 -0.025247 0.011861 -0.037394 6.36543 6.36633 -0.06186 -0.041961 0.042936 0.025078 6.36543 9.68927 -0.06186 -0.041961 -0.042936 0.025078 1.16414 1.16957 1.08663 -0.022715 -0.037065 -0.034335 1.16414 14.88603 1.08663 -0.022715 0.037065 -0.034335 2.62577 1.57378 0.57557 0.045901 -0.064030 0.055574 2.62577 14.48182 0.57557 0.045901 0.064030 0.055574 7.49419 1.97226 3.92064 -0.031600 -0.041878 -0.006213 7.49419 14.08334 3.92064 -0.031600 0.041878 -0.006213 7.14449 3.23093 3.05466 0.016462 -0.009737 -0.060142 7.14449 12.82467 3.05466 0.016462 0.009737 -0.060142 5.42558 0.00000 5.65433 0.011512 0.000000 -0.142106 4.28570 0.00000 6.70947 -0.100329 0.000000 -0.059003 ----------------------------------------------------------------------------------- total drift: 0.093289 -0.000000 -0.065136 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9001588849 eV energy without entropy= -674.9001588849 energy(sigma->0) = -674.90015888 d Force = 0.2857404E-01[ 0.200E-01, 0.372E-01] d Energy = 0.2828366E-01 0.290E-03 d Force = 0.1456956E+02[ 0.146E+02, 0.145E+02] d Ewald = 0.1456961E+02-0.519E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028284 1 .order -0.028574 -0.037189 -0.019959 (g-gl).g = 0.113E+00 g.g = 0.109E+00 gl.gl = 0.178E+00 g(Force) = 0.109E+00 g(Stress)= 0.000E+00 ortho =-0.358E-02 gamma = 0.63359 trial = 0.34715 opt step = 0.74931 (harmonic = 0.74931) maximal distance =0.02279778 next E = -674.912011 (d E = -0.04014) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1243384E-01 (-0.1148348E+01) number of electron 560.0000010 magnetization augmentation part 34.6351758 magnetization free energy = -0.665499523916E+03 energy without entropy= -0.665499523915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2446178E-01 (-0.2831917E-01) number of electron 560.0000010 magnetization augmentation part 34.6426481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 0.9398 free energy = -0.665523985692E+03 energy without entropy= -0.665523985692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1763455E-02 (-0.6611614E-03) number of electron 560.0000010 magnetization augmentation part 34.6387764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 1.0494 1.8507 free energy = -0.665522222237E+03 energy without entropy= -0.665522222237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3913477E-03 (-0.4560694E-03) number of electron 560.0000010 magnetization augmentation part 34.6352928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.2464 0.9965 0.9965 free energy = -0.665521830889E+03 energy without entropy= -0.665521830889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1807155E-04 (-0.9420409E-04) number of electron 560.0000010 magnetization augmentation part 34.6352928 magnetization free energy = -0.665521812817E+03 energy without entropy= -0.665521812817E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9854 2 -38.7351 3 -38.8428 4 -38.8428 5 -37.8231 6 -39.6090 7 -38.8443 8 -38.8443 9 -43.2603 10 -43.2603 11 -44.0934 12 -44.0934 13 -45.2541 14 -44.2537 15 -43.3339 16 -43.3339 17 -98.0295 18 -98.0295 19 -97.8299 20 -97.8299 21 -99.5256 22 -99.5256 23 -98.8928 24 -98.8928 25 -97.5401 26 -96.7880 27 -96.8553 28 -96.8553 29 -98.3765 30 -98.4866 31 -96.7181 32 -96.7181 33 -77.7997 34 -77.7997 35 -77.5828 36 -77.5828 37 -77.6684 38 -77.6684 39 -77.4367 40 -77.4367 41 -77.3801 42 -77.3801 43 -77.2754 44 -77.2754 45 -77.8856 46 -77.8856 47 -77.3804 48 -77.3804 49 -76.8049 50 -79.7929 51 -78.8372 52 -78.8372 53 -77.1449 54 -77.1449 55 -78.8282 56 -78.8282 57 -78.9099 58 -78.9099 59 -78.6575 60 -78.6857 61 -78.6857 62 -79.0331 63 -79.0331 64 -79.0969 65 -79.0969 66 -79.2907 67 -79.2907 68 -78.9302 69 -78.9302 70 -78.3066 71 -78.3066 72 -79.0908 73 -79.0908 74 -78.2776 75 -78.2776 76 -80.5454 77 -76.4346 78 -79.7777 79 -79.7777 80 -77.5074 81 -77.5074 82 -79.8464 83 -79.8464 84 -79.4147 85 -79.4147 86 -78.4943 87 -40.8216 88 -40.8886 89 -42.5502 90 -43.6605 91 -41.7573 92 -41.7573 93 -42.2923 94 -42.2923 95 -40.9806 96 -40.9806 97 -41.1338 98 -41.1338 99 -42.6156 100 -42.6156 101 -41.4746 102 -41.4746 103 -42.5421 104 -42.5421 105 -41.6035 106 -41.6035 107 -42.2894 108 -42.2342 109 -43.3658 110 -44.4663 111 -40.4743 112 -40.3434 113 -41.9916 114 -41.9916 115 -43.5386 116 -43.5386 117 -41.3366 118 -41.3366 119 -41.7081 120 -41.7081 121 -43.2999 122 -43.2999 123 -43.0851 124 -43.0851 125 -43.1012 126 -43.1012 127 -42.4945 128 -42.4945 129 -42.6088 130 -42.4776 E-fermi : -2.7843 XC(G=0): -4.1992 alpha+bet : -3.3226 Fermi energy: -2.7843153368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0453 2.00000 53 -22.0138 2.00000 54 -22.0117 2.00000 55 -21.9255 2.00000 56 -21.9243 2.00000 57 -21.8943 2.00000 58 -21.8872 2.00000 59 -21.8398 2.00000 60 -21.8273 2.00000 61 -21.4950 2.00000 62 -21.1022 2.00000 63 -18.1432 2.00000 64 -18.0130 2.00000 65 -17.1295 2.00000 66 -16.6688 2.00000 67 -16.6341 2.00000 68 -16.5164 2.00000 69 -16.4340 2.00000 70 -16.3227 2.00000 71 -15.8999 2.00000 72 -15.7986 2.00000 73 -15.7447 2.00000 74 -15.2842 2.00000 75 -15.2656 2.00000 76 -15.2314 2.00000 77 -15.2116 2.00000 78 -15.1934 2.00000 79 -15.1762 2.00000 80 -15.1509 2.00000 81 -15.1408 2.00000 82 -15.1350 2.00000 83 -15.0807 2.00000 84 -15.0719 2.00000 85 -15.0408 2.00000 86 -15.0294 2.00000 87 -15.0152 2.00000 88 -15.0039 2.00000 89 -14.9783 2.00000 90 -14.9536 2.00000 91 -14.9304 2.00000 92 -14.1744 2.00000 93 -14.1025 2.00000 94 -14.0840 2.00000 95 -13.6554 2.00000 96 -13.3867 2.00000 97 -13.2334 2.00000 98 -13.0232 2.00000 99 -13.0094 2.00000 100 -12.5838 2.00000 101 -12.3634 2.00000 102 -12.3158 2.00000 103 -12.1962 2.00000 104 -12.1725 2.00000 105 -12.1132 2.00000 106 -12.0856 2.00000 107 -11.9369 2.00000 108 -11.9275 2.00000 109 -11.7736 2.00000 110 -11.7562 2.00000 111 -11.4614 2.00000 112 -11.3796 2.00000 113 -11.3595 2.00000 114 -11.3038 2.00000 115 -11.2666 2.00000 116 -11.2191 2.00000 117 -11.1588 2.00000 118 -11.1264 2.00000 119 -11.1145 2.00000 120 -11.0378 2.00000 121 -11.0173 2.00000 122 -10.9167 2.00000 123 -10.8933 2.00000 124 -10.8703 2.00000 125 -10.7922 2.00000 126 -10.7143 2.00000 127 -10.4296 2.00000 128 -10.2744 2.00000 129 -10.2025 2.00000 130 -10.0312 2.00000 131 -10.0112 2.00000 132 -9.9678 2.00000 133 -9.9316 2.00000 134 -9.8695 2.00000 135 -9.8585 2.00000 136 -9.7579 2.00000 137 -9.7345 2.00000 138 -9.7112 2.00000 139 -9.6831 2.00000 140 -9.6665 2.00000 141 -9.6178 2.00000 142 -9.5998 2.00000 143 -9.5424 2.00000 144 -9.5158 2.00000 145 -9.3984 2.00000 146 -9.3779 2.00000 147 -9.2442 2.00000 148 -9.2372 2.00000 149 -9.1927 2.00000 150 -9.1860 2.00000 151 -9.0939 2.00000 152 -9.0792 2.00000 153 -9.0526 2.00000 154 -9.0196 2.00000 155 -8.9598 2.00000 156 -8.9146 2.00000 157 -8.6576 2.00000 158 -8.6430 2.00000 159 -8.5995 2.00000 160 -8.5116 2.00000 161 -8.4327 2.00000 162 -8.4293 2.00000 163 -8.2163 2.00000 164 -8.1381 2.00000 165 -8.1087 2.00000 166 -7.9825 2.00000 167 -7.8687 2.00000 168 -7.8133 2.00000 169 -7.7494 2.00000 170 -7.7314 2.00000 171 -7.6683 2.00000 172 -7.5623 2.00000 173 -7.5214 2.00000 174 -7.5099 2.00000 175 -7.4652 2.00000 176 -7.4582 2.00000 177 -7.3809 2.00000 178 -7.3403 2.00000 179 -7.2696 2.00000 180 -7.2587 2.00000 181 -7.1641 2.00000 182 -7.1404 2.00000 183 -7.1325 2.00000 184 -7.0598 2.00000 185 -6.8907 2.00000 186 -6.8878 2.00000 187 -6.8151 2.00000 188 -6.7827 2.00000 189 -6.7729 2.00000 190 -6.7205 2.00000 191 -6.6913 2.00000 192 -6.6235 2.00000 193 -6.5890 2.00000 194 -6.5801 2.00000 195 -6.5546 2.00000 196 -6.4643 2.00000 197 -6.4344 2.00000 198 -6.4251 2.00000 199 -6.3868 2.00000 200 -6.3479 2.00000 201 -6.3467 2.00000 202 -6.3409 2.00000 203 -6.3225 2.00000 204 -6.3086 2.00000 205 -6.2871 2.00000 206 -6.2332 2.00000 207 -6.1752 2.00000 208 -6.1558 2.00000 209 -6.1221 2.00000 210 -6.0998 2.00000 211 -6.0945 2.00000 212 -6.0430 2.00000 213 -6.0260 2.00000 214 -5.9921 2.00000 215 -5.9721 2.00000 216 -5.9496 2.00000 217 -5.9023 2.00000 218 -5.8687 2.00000 219 -5.8634 2.00000 220 -5.8048 2.00000 221 -5.7922 2.00000 222 -5.7623 2.00000 223 -5.7211 2.00000 224 -5.7002 2.00000 225 -5.6838 2.00000 226 -5.6587 2.00000 227 -5.6128 2.00000 228 -5.5972 2.00000 229 -5.5875 2.00000 230 -5.5521 2.00000 231 -5.5286 2.00000 232 -5.5253 2.00000 233 -5.4817 2.00000 234 -5.4723 2.00000 235 -5.4592 2.00000 236 -5.4366 2.00000 237 -5.4202 2.00000 238 -5.3420 2.00000 239 -5.3294 2.00000 240 -5.2559 2.00000 241 -5.2522 2.00000 242 -5.1692 2.00000 243 -5.1086 2.00000 244 -5.0400 2.00000 245 -4.9880 2.00000 246 -4.9165 2.00000 247 -4.8942 2.00000 248 -4.8096 2.00000 249 -4.7987 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0.00000 301 2.9525 0.00000 302 2.9902 0.00000 303 3.0273 0.00000 304 3.0826 0.00000 305 3.1067 0.00000 306 3.1244 0.00000 307 3.1311 0.00000 308 3.1976 0.00000 309 3.2003 0.00000 310 3.2296 0.00000 311 3.3601 0.00000 312 3.4008 0.00000 313 3.4839 0.00000 314 3.4988 0.00000 315 3.5630 0.00000 316 3.5796 0.00000 317 3.5888 0.00000 318 3.6160 0.00000 319 3.6270 0.00000 320 3.6669 0.00000 321 3.6700 0.00000 322 3.7451 0.00000 323 3.7568 0.00000 324 3.7655 0.00000 325 3.8032 0.00000 326 3.8390 0.00000 327 3.8607 0.00000 328 3.8665 0.00000 329 3.9408 0.00000 330 3.9575 0.00000 331 3.9802 0.00000 332 4.0029 0.00000 333 4.0263 0.00000 334 4.0290 0.00000 335 4.0646 0.00000 336 4.0740 0.00000 337 4.1325 0.00000 338 4.1693 0.00000 339 4.1852 0.00000 340 4.2676 0.00000 341 4.2967 0.00000 342 4.3095 0.00000 343 4.3251 0.00000 344 4.3622 0.00000 345 4.3653 0.00000 346 4.3789 0.00000 347 4.3884 0.00000 348 4.4336 0.00000 349 4.4555 0.00000 350 4.4693 0.00000 351 4.5278 0.00000 352 4.5530 0.00000 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-22.3278 2.00000 49 -22.2261 2.00000 50 -22.2019 2.00000 51 -22.0465 2.00000 52 -22.0436 2.00000 53 -22.0137 2.00000 54 -22.0117 2.00000 55 -21.9261 2.00000 56 -21.9246 2.00000 57 -21.8938 2.00000 58 -21.8869 2.00000 59 -21.8410 2.00000 60 -21.8287 2.00000 61 -21.4950 2.00000 62 -21.1023 2.00000 63 -18.1560 2.00000 64 -17.9983 2.00000 65 -17.1274 2.00000 66 -16.6683 2.00000 67 -16.6343 2.00000 68 -16.5212 2.00000 69 -16.4344 2.00000 70 -16.3215 2.00000 71 -15.9033 2.00000 72 -15.7985 2.00000 73 -15.7447 2.00000 74 -15.2898 2.00000 75 -15.2530 2.00000 76 -15.2375 2.00000 77 -15.2169 2.00000 78 -15.1859 2.00000 79 -15.1709 2.00000 80 -15.1588 2.00000 81 -15.1407 2.00000 82 -15.1346 2.00000 83 -15.0801 2.00000 84 -15.0720 2.00000 85 -15.0377 2.00000 86 -15.0253 2.00000 87 -15.0149 2.00000 88 -15.0105 2.00000 89 -14.9780 2.00000 90 -14.9537 2.00000 91 -14.9303 2.00000 92 -14.1731 2.00000 93 -14.1026 2.00000 94 -14.0853 2.00000 95 -13.6524 2.00000 96 -13.3814 2.00000 97 -13.2357 2.00000 98 -13.0279 2.00000 99 -13.0125 2.00000 100 -12.5840 2.00000 101 -12.3580 2.00000 102 -12.3260 2.00000 103 -12.1903 2.00000 104 -12.1627 2.00000 105 -12.1190 2.00000 106 -12.0900 2.00000 107 -11.9389 2.00000 108 -11.9340 2.00000 109 -11.7662 2.00000 110 -11.7537 2.00000 111 -11.4596 2.00000 112 -11.3803 2.00000 113 -11.3553 2.00000 114 -11.3285 2.00000 115 -11.2982 2.00000 116 -11.1902 2.00000 117 -11.1592 2.00000 118 -11.1298 2.00000 119 -11.1258 2.00000 120 -11.0233 2.00000 121 -11.0157 2.00000 122 -10.9234 2.00000 123 -10.8820 2.00000 124 -10.8576 2.00000 125 -10.8001 2.00000 126 -10.7064 2.00000 127 -10.4342 2.00000 128 -10.2611 2.00000 129 -10.1975 2.00000 130 -10.0307 2.00000 131 -10.0043 2.00000 132 -9.9716 2.00000 133 -9.9296 2.00000 134 -9.8878 2.00000 135 -9.8751 2.00000 136 -9.7552 2.00000 137 -9.7336 2.00000 138 -9.7209 2.00000 139 -9.7002 2.00000 140 -9.6763 2.00000 141 -9.6088 2.00000 142 -9.5826 2.00000 143 -9.5217 2.00000 144 -9.4906 2.00000 145 -9.3964 2.00000 146 -9.3626 2.00000 147 -9.2844 2.00000 148 -9.2786 2.00000 149 -9.1779 2.00000 150 -9.1532 2.00000 151 -9.1011 2.00000 152 -9.0941 2.00000 153 -9.0477 2.00000 154 -9.0299 2.00000 155 -8.9820 2.00000 156 -8.9250 2.00000 157 -8.6625 2.00000 158 -8.6268 2.00000 159 -8.5909 2.00000 160 -8.4997 2.00000 161 -8.4440 2.00000 162 -8.4070 2.00000 163 -8.2163 2.00000 164 -8.1380 2.00000 165 -8.0512 2.00000 166 -7.9377 2.00000 167 -7.8972 2.00000 168 -7.8315 2.00000 169 -7.7927 2.00000 170 -7.7124 2.00000 171 -7.6335 2.00000 172 -7.5909 2.00000 173 -7.5509 2.00000 174 -7.5056 2.00000 175 -7.4731 2.00000 176 -7.4257 2.00000 177 -7.3774 2.00000 178 -7.3031 2.00000 179 -7.2778 2.00000 180 -7.2328 2.00000 181 -7.1716 2.00000 182 -7.0782 2.00000 183 -7.0769 2.00000 184 -7.0310 2.00000 185 -6.9406 2.00000 186 -6.9012 2.00000 187 -6.8461 2.00000 188 -6.7836 2.00000 189 -6.7561 2.00000 190 -6.7202 2.00000 191 -6.7041 2.00000 192 -6.6022 2.00000 193 -6.5807 2.00000 194 -6.5619 2.00000 195 -6.5614 2.00000 196 -6.4804 2.00000 197 -6.4481 2.00000 198 -6.4456 2.00000 199 -6.4195 2.00000 200 -6.4167 2.00000 201 -6.3897 2.00000 202 -6.3587 2.00000 203 -6.2890 2.00000 204 -6.2832 2.00000 205 -6.2481 2.00000 206 -6.2175 2.00000 207 -6.1989 2.00000 208 -6.1540 2.00000 209 -6.1159 2.00000 210 -6.0734 2.00000 211 -6.0592 2.00000 212 -6.0167 2.00000 213 -5.9983 2.00000 214 -5.9702 2.00000 215 -5.9442 2.00000 216 -5.9365 2.00000 217 -5.9279 2.00000 218 -5.9045 2.00000 219 -5.8836 2.00000 220 -5.8622 2.00000 221 -5.8043 2.00000 222 -5.7705 2.00000 223 -5.7389 2.00000 224 -5.7214 2.00000 225 -5.7071 2.00000 226 -5.6886 2.00000 227 -5.6433 2.00000 228 -5.6324 2.00000 229 -5.6035 2.00000 230 -5.5631 2.00000 231 -5.5292 2.00000 232 -5.5217 2.00000 233 -5.5125 2.00000 234 -5.4596 2.00000 235 -5.4533 2.00000 236 -5.4389 2.00000 237 -5.3968 2.00000 238 -5.3391 2.00000 239 -5.3280 2.00000 240 -5.2523 2.00000 241 -5.2491 2.00000 242 -5.1665 2.00000 243 -5.1010 2.00000 244 -5.0348 2.00000 245 -4.9955 2.00000 246 -4.9161 2.00000 247 -4.8930 2.00000 248 -4.8066 2.00000 249 -4.7900 2.00000 250 -4.7335 2.00000 251 -4.7194 2.00000 252 -4.6885 2.00000 253 -4.6504 2.00000 254 -4.5428 2.00000 255 -4.4916 2.00000 256 -4.4863 2.00000 257 -4.4691 2.00000 258 -4.4652 2.00000 259 -4.4218 2.00000 260 -4.4058 2.00000 261 -4.3923 2.00000 262 -4.3151 2.00000 263 -4.3143 2.00000 264 -4.2739 2.00000 265 -4.1459 2.00000 266 -4.1425 2.00000 267 -4.1105 2.00000 268 -4.0992 2.00000 269 -4.0536 2.00000 270 -4.0460 2.00000 271 -4.0183 2.00000 272 -3.9771 2.00000 273 -3.9466 2.00000 274 -3.9266 2.00000 275 -3.8910 2.00000 276 -3.8712 2.00000 277 -3.6995 2.00000 278 -3.6618 2.00000 279 -3.4564 2.00000 280 -3.1293 2.00000 281 0.4308 0.00000 282 0.5963 0.00000 283 1.0134 0.00000 284 1.3963 0.00000 285 1.5929 0.00000 286 1.6269 0.00000 287 1.6937 0.00000 288 1.8272 0.00000 289 1.9207 0.00000 290 1.9913 0.00000 291 2.1969 0.00000 292 2.3133 0.00000 293 2.3141 0.00000 294 2.4772 0.00000 295 2.5810 0.00000 296 2.6597 0.00000 297 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1.65698 2.58787 4.31746 -0.026507 0.005793 -0.006214 1.65698 13.46773 4.31746 -0.026507 -0.005793 -0.006214 0.41793 2.20617 3.36551 -0.034970 -0.046982 -0.043589 0.41793 13.84943 3.36551 -0.034970 0.046982 -0.043589 5.44256 5.94933 1.08713 -0.032449 -0.028416 0.006907 5.44256 10.10627 1.08713 -0.032449 0.028416 0.006907 6.35976 6.37265 -0.06019 0.009170 0.048402 0.004703 6.35976 9.68295 -0.06019 0.009170 -0.048402 0.004703 1.16977 1.16715 1.08970 -0.015586 0.004301 -0.061371 1.16977 14.88845 1.08970 -0.015586 -0.004301 -0.061371 2.63573 1.57252 0.58168 -0.157929 0.008477 0.055543 2.63573 14.48308 0.58168 -0.157929 -0.008477 0.055543 7.49444 1.97391 3.92335 -0.035525 -0.066269 -0.006421 7.49444 14.08169 3.92335 -0.035525 0.066269 -0.006421 7.14977 3.23107 3.05211 0.017208 -0.020973 -0.043802 7.14977 12.82453 3.05211 0.017208 0.020973 -0.043802 5.42470 0.00000 5.65093 0.026440 0.000000 -0.206291 4.28087 0.00000 6.69972 -0.091318 0.000000 -0.056416 ----------------------------------------------------------------------------------- total drift: 0.050397 0.000000 -0.081402 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9111127577 eV energy without entropy= -674.9111127577 energy(sigma->0) = -674.91111276 d Force = 0.1154756E-01[-0.275E-04, 0.231E-01] d Energy = 0.1095387E-01 0.594E-03 d Force = 0.1699527E+02[ 0.171E+02, 0.169E+02] d Ewald = 0.1699535E+02-0.847E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1128158E-01 (-0.7219501E+00) number of electron 560.0000010 magnetization augmentation part 34.6348942 magnetization free energy = -0.665533112467E+03 energy without entropy= -0.665533112467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1533893E-01 (-0.1766840E-01) number of electron 560.0000010 magnetization augmentation part 34.6365810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9635 0.9635 free energy = -0.665548451398E+03 energy without entropy= -0.665548451398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8869347E-03 (-0.3997335E-03) number of electron 560.0000010 magnetization augmentation part 34.6362249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 1.1226 1.5621 free energy = -0.665547564464E+03 energy without entropy= -0.665547564464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2024188E-03 (-0.2216553E-03) number of electron 560.0000010 magnetization augmentation part 34.6359867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 1.9219 1.0306 1.0306 free energy = -0.665547362045E+03 energy without entropy= -0.665547362045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2506538E-05 (-0.3923470E-04) number of electron 560.0000010 magnetization augmentation part 34.6359867 magnetization free energy = -0.665547364551E+03 energy without entropy= -0.665547364551E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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6.48588 9.50624 0.079739 0.024850 0.013226 5.60921 9.77002 9.48284 0.009580 0.121234 0.053732 5.60921 6.28558 9.48284 0.009580 -0.121234 0.053732 0.77758 9.96845 5.85906 0.037846 0.061556 0.024636 0.77758 6.08715 5.85906 0.037846 -0.061556 0.024636 1.28632 11.13458 6.82527 -0.009017 0.025428 0.001542 1.28632 4.92102 6.82527 -0.009017 -0.025428 0.001542 2.91682 8.02780 3.42807 -0.005490 0.000000 -0.007197 4.38254 8.02780 2.81786 0.052078 0.000000 0.021857 8.17660 0.00000 1.13426 -0.078252 0.000000 -0.157516 7.72225 0.00000 -0.40487 -0.065849 0.000000 0.052262 5.94852 0.00000 9.40198 -0.037463 0.000000 -0.023241 4.56793 0.00000 10.11549 -0.017801 0.000000 -0.026386 1.65688 2.58188 4.31248 -0.010061 0.019632 0.005430 1.65688 13.47372 4.31248 -0.010061 -0.019632 0.005430 0.41894 2.20106 3.36336 -0.035646 -0.031917 -0.056031 0.41894 13.85454 3.36336 -0.035646 0.031917 -0.056031 5.44100 5.94754 1.08656 -0.038769 -0.039686 0.036521 5.44100 10.10806 1.08656 -0.038769 0.039686 0.036521 6.35552 6.37810 -0.05884 -0.000307 0.050060 0.001817 6.35552 9.67750 -0.05884 -0.000307 -0.050060 0.001817 1.17392 1.16533 1.09131 0.002374 0.043439 -0.091271 1.17392 14.89027 1.09131 0.002374 -0.043439 -0.091271 2.64145 1.57166 0.58707 -0.157659 0.012144 0.046814 2.64145 14.48394 0.58707 -0.157659 -0.012144 0.046814 7.49420 1.97436 3.92535 -0.026585 -0.025821 -0.011992 7.49420 14.08124 3.92535 -0.026585 0.025821 -0.011992 7.15404 3.23092 3.04961 0.017732 -0.026161 -0.033825 7.15404 12.82468 3.04961 0.017732 0.026161 -0.033825 5.42434 0.00000 5.64579 0.011173 0.000000 -0.076463 4.27605 0.00000 6.69153 -0.036685 0.000000 -0.054288 ----------------------------------------------------------------------------------- total drift: 0.051988 0.000000 -0.028841 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9377240919 eV energy without entropy= -674.9377240919 energy(sigma->0) = -674.93772409 d Force = 0.2675430E-01[ 0.200E-01, 0.335E-01] d Energy = 0.2661133E-01 0.143E-03 d Force =-0.5071189E+01[-0.500E+01,-0.514E+01] d Ewald =-0.5071138E+01-0.508E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026611 1 .order -0.026754 -0.033526 -0.019983 (g-gl).g = 0.133E+00 g.g = 0.132E+00 gl.gl = 0.109E+00 g(Force) = 0.132E+00 g(Stress)= 0.000E+00 ortho =-0.684E-04 gamma = 1.21827 trial = 0.25399 opt step = 0.62875 (harmonic = 0.62875) maximal distance =0.02560227 next E = -674.952609 (d E = -0.04150) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1784927E-01 (-0.1571441E+01) number of electron 560.0000002 magnetization augmentation part 34.6322266 magnetization free energy = -0.665529512772E+03 energy without entropy= -0.665529512772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3316837E-01 (-0.3827334E-01) number of electron 560.0000002 magnetization augmentation part 34.6350617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 0.9672 free energy = -0.665562681140E+03 energy without entropy= -0.665562681140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1976248E-02 (-0.8745359E-03) number of electron 560.0000002 magnetization augmentation part 34.6339141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 1.1266 1.5553 free energy = -0.665560704892E+03 energy without entropy= -0.665560704892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4893625E-03 (-0.4761483E-03) number of electron 560.0000002 magnetization augmentation part 34.6333879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 1.9387 1.0287 1.0287 free energy = -0.665560215530E+03 energy without entropy= -0.665560215530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.3920402E-05 (-0.8522011E-04) number of electron 560.0000002 magnetization augmentation part 34.6333879 magnetization free energy = -0.665560211609E+03 energy without entropy= -0.665560211609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.078459 6.34926 6.38614 -0.05685 -0.017598 0.051885 -0.001452 6.34926 9.66946 -0.05685 -0.017598 -0.051885 -0.001452 1.18003 1.16266 1.09368 0.029835 0.102924 -0.137342 1.18003 14.89294 1.09368 0.029835 -0.102924 -0.137342 2.64990 1.57038 0.59502 -0.161382 0.018404 0.032798 2.64990 14.48522 0.59502 -0.161382 -0.018404 0.032798 7.49384 1.97503 3.92831 -0.012755 0.034714 -0.021198 7.49384 14.08057 3.92831 -0.012755 -0.034714 -0.021198 7.16035 3.23069 3.04593 0.018334 -0.033054 -0.021003 7.16035 12.82491 3.04593 0.018334 0.033054 -0.021003 5.42381 0.00000 5.63820 -0.011270 0.000000 0.110230 4.26892 0.00000 6.67944 0.047062 0.000000 -0.049141 ----------------------------------------------------------------------------------- total drift: 0.054610 0.000000 0.027331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9520757857 eV energy without entropy= -674.9520757857 energy(sigma->0) = -674.95207579 d Force = 0.1475608E-01[ 0.277E-04, 0.295E-01] d Energy = 0.1435169E-01 0.404E-03 d Force =-0.7222573E+01[-0.707E+01,-0.738E+01] d Ewald =-0.7222379E+01-0.194E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1228227E-01 (-0.9866609E+00) number of electron 559.9999991 magnetization augmentation part 34.6452467 magnetization free energy = -0.665572497801E+03 energy without entropy= -0.665572497801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2065919E-01 (-0.2306670E-01) number of electron 559.9999991 magnetization augmentation part 34.6413711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9759 0.9759 free energy = -0.665593156992E+03 energy without entropy= -0.665593156992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1307951E-02 (-0.4910282E-03) number of electron 559.9999991 magnetization augmentation part 34.6434326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 1.0149 1.9535 free energy = -0.665591849040E+03 energy without entropy= -0.665591849040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2900777E-03 (-0.3710596E-03) number of electron 559.9999991 magnetization augmentation part 34.6458370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.1432 0.9854 0.9854 free energy = -0.665591558963E+03 energy without entropy= -0.665591558963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6687042E-06 (-0.6912570E-04) number of electron 559.9999991 magnetization augmentation part 34.6458370 magnetization free energy = -0.665591558294E+03 energy without entropy= -0.665591558294E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9872 2 -38.7236 3 -38.8293 4 -38.8293 5 -37.7646 6 -39.6253 7 -38.8425 8 -38.8425 9 -43.2933 10 -43.2933 11 -44.0671 12 -44.0671 13 -45.2334 14 -44.2610 15 -43.3280 16 -43.3280 17 -97.9894 18 -97.9894 19 -97.8261 20 -97.8261 21 -99.5382 22 -99.5382 23 -98.8966 24 -98.8966 25 -97.5333 26 -96.8116 27 -96.8124 28 -96.8124 29 -98.3455 30 -98.4533 31 -96.7040 32 -96.7040 33 -77.7969 34 -77.7969 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-.824E+02 0.189E-13 0.731E+02 0.814E+01 0.000E+00 -.870E+00 0.213E-03 -.827E-13 -.543E-03 ----------------------------------------------------------------------------------------------- -.780E+02 0.469E-10 0.847E+02 -.554E-12 0.245E-12 0.441E-12 0.781E+02 0.000E+00 -.845E+02 0.123E-02 0.542E-11 -.184E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01981 8.02780 3.94496 -0.014413 0.000000 0.028636 4.70638 8.02780 6.46237 -0.050761 0.000000 -0.002060 5.54290 13.21970 6.00672 -0.024372 0.036240 0.005111 5.54290 2.83590 6.00672 -0.024372 -0.036240 0.005111 1.42802 0.00000 7.86257 0.053149 0.000000 0.144955 3.10890 0.00000 3.65380 0.057699 0.000000 0.061779 3.03883 5.07983 4.34437 0.012272 -0.085721 -0.040881 3.03883 10.97577 4.34437 0.012272 0.085721 -0.040881 8.85086 11.95836 5.09646 -0.034140 0.044480 0.163412 8.85086 4.09724 5.09646 -0.034140 -0.044480 0.163412 1.69158 3.60722 1.59708 0.050855 -0.109138 0.060369 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-0.011659 0.039221 -0.023804 7.49344 14.07969 3.93017 -0.011659 -0.039221 -0.023804 7.16505 3.23015 3.04306 0.011831 -0.035075 -0.014266 7.16505 12.82545 3.04306 0.011831 0.035075 -0.014266 5.42330 0.00000 5.63407 -0.010152 0.000000 0.104341 4.26439 0.00000 6.67026 0.046913 0.000000 -0.045389 ----------------------------------------------------------------------------------- total drift: 0.134754 0.000000 -0.034358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9814084170 eV energy without entropy= -674.9814084170 energy(sigma->0) = -674.98140842 d Force = 0.2921669E-01[ 0.220E-01, 0.364E-01] d Energy = 0.2933263E-01-0.116E-03 d Force =-0.2481387E+02[-0.248E+02,-0.249E+02] d Ewald =-0.2481393E+02 0.580E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029333 1 .order -0.029217 -0.036411 -0.022022 (g-gl).g = 0.147E+00 g.g = 0.151E+00 gl.gl = 0.132E+00 g(Force) = 0.151E+00 g(Stress)= 0.000E+00 ortho = 0.738E-04 gamma = 1.11019 trial = 0.24036 opt step = 0.60821 (harmonic = 0.60821) maximal distance =0.03317034 next E = -674.998144 (d E = -0.04607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2581262E-01 (-0.2314697E+01) number of electron 559.9999978 magnetization augmentation part 34.6622809 magnetization free energy = -0.665565746341E+03 energy without entropy= -0.665565746341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4823987E-01 (-0.5387910E-01) number of electron 559.9999978 magnetization augmentation part 34.6572555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9780 0.9780 free energy = -0.665613986211E+03 energy without entropy= -0.665613986211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3088314E-02 (-0.1175337E-02) number of electron 559.9999978 magnetization augmentation part 34.6593494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 1.0149 1.9633 free energy = -0.665610897897E+03 energy without entropy= -0.665610897897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8376646E-03 (-0.9146413E-03) number of electron 559.9999978 magnetization augmentation part 34.6625150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.1470 0.9569 0.9569 free energy = -0.665610060233E+03 energy without entropy= -0.665610060233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4563316E-04 (-0.1708816E-03) number of electron 559.9999978 magnetization augmentation part 34.6618648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.3091 0.8564 1.0397 1.0397 free energy = -0.665610014600E+03 energy without entropy= -0.665610014600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7137409E-05 (-0.4326263E-04) number of electron 559.9999978 magnetization augmentation part 34.6618648 magnetization free energy = -0.665610021737E+03 energy without entropy= -0.665610021737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9677 2 -38.7296 3 -38.8087 4 -38.8087 5 -37.7322 6 -39.6251 7 -38.8342 8 -38.8342 9 -43.2854 10 -43.2854 11 -44.0769 12 -44.0769 13 -45.2375 14 -44.2779 15 -43.3219 16 -43.3219 17 -97.9678 18 -97.9678 19 -97.8117 20 -97.8117 21 -99.5306 22 -99.5306 23 -98.8907 24 -98.8907 25 -97.5237 26 -96.8176 27 -96.7795 28 -96.7795 29 -98.3165 30 -98.4359 31 -96.6840 32 -96.6840 33 -77.7745 34 -77.7745 35 -77.5508 36 -77.5508 37 -77.5956 38 -77.5956 39 -77.3431 40 -77.3431 41 -77.3654 42 -77.3654 43 -77.2542 44 -77.2542 45 -77.8495 46 -77.8495 47 -77.3906 48 -77.3906 49 -76.8443 50 -79.8449 51 -78.8333 52 -78.8333 53 -77.0758 54 -77.0758 55 -78.8724 56 -78.8724 57 -78.9220 58 -78.9220 59 -78.5963 60 -78.7150 61 -78.7150 62 -79.0098 63 -79.0098 64 -79.1375 65 -79.1375 66 -79.2622 67 -79.2622 68 -78.9037 69 -78.9037 70 -78.2986 71 -78.2986 72 -79.1519 73 -79.1519 74 -78.2860 75 -78.2860 76 -80.5918 77 -76.4054 78 -79.7465 79 -79.7465 80 -77.5455 81 -77.5455 82 -79.8249 83 -79.8249 84 -79.3795 85 -79.3795 86 -78.4069 87 -40.8505 88 -40.9030 89 -42.6587 90 -43.6402 91 -41.8095 92 -41.8095 93 -42.2506 94 -42.2506 95 -40.8870 96 -40.8870 97 -41.0183 98 -41.0183 99 -42.6559 100 -42.6559 101 -41.5956 102 -41.5956 103 -42.6169 104 -42.6169 105 -41.5959 106 -41.5959 107 -42.2918 108 -42.0601 109 -43.5815 110 -44.5741 111 -40.4568 112 -40.3001 113 -42.0439 114 -42.0439 115 -43.4393 116 -43.4393 117 -41.3455 118 -41.3455 119 -41.7240 120 -41.7240 121 -43.2947 122 -43.2947 123 -43.1123 124 -43.1123 125 -43.0309 126 -43.0309 127 -42.4535 128 -42.4535 129 -42.4281 130 -42.3413 E-fermi : -2.7754 XC(G=0): -4.2131 alpha+bet : -3.3226 Fermi energy: -2.7753985366 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.1506 2.00000 151 -9.0564 2.00000 152 -9.0422 2.00000 153 -9.0202 2.00000 154 -8.9872 2.00000 155 -8.9171 2.00000 156 -8.8733 2.00000 157 -8.6606 2.00000 158 -8.6485 2.00000 159 -8.6272 2.00000 160 -8.5352 2.00000 161 -8.4470 2.00000 162 -8.4348 2.00000 163 -8.2390 2.00000 164 -8.1577 2.00000 165 -8.1256 2.00000 166 -7.9971 2.00000 167 -7.8791 2.00000 168 -7.8192 2.00000 169 -7.7659 2.00000 170 -7.7618 2.00000 171 -7.6659 2.00000 172 -7.5631 2.00000 173 -7.5289 2.00000 174 -7.5058 2.00000 175 -7.4778 2.00000 176 -7.4539 2.00000 177 -7.3620 2.00000 178 -7.3618 2.00000 179 -7.2835 2.00000 180 -7.2810 2.00000 181 -7.1789 2.00000 182 -7.0795 2.00000 183 -7.0678 2.00000 184 -7.0456 2.00000 185 -6.9016 2.00000 186 -6.8666 2.00000 187 -6.7854 2.00000 188 -6.7845 2.00000 189 -6.7757 2.00000 190 -6.7189 2.00000 191 -6.7112 2.00000 192 -6.5901 2.00000 193 -6.5881 2.00000 194 -6.5549 2.00000 195 -6.5078 2.00000 196 -6.5049 2.00000 197 -6.4168 2.00000 198 -6.3971 2.00000 199 -6.3721 2.00000 200 -6.3668 2.00000 201 -6.3210 2.00000 202 -6.3197 2.00000 203 -6.3105 2.00000 204 -6.3049 2.00000 205 -6.2518 2.00000 206 -6.2269 2.00000 207 -6.1459 2.00000 208 -6.1143 2.00000 209 -6.1031 2.00000 210 -6.0466 2.00000 211 -6.0374 2.00000 212 -6.0153 2.00000 213 -5.9709 2.00000 214 -5.9472 2.00000 215 -5.9422 2.00000 216 -5.9180 2.00000 217 -5.8905 2.00000 218 -5.8551 2.00000 219 -5.8215 2.00000 220 -5.8169 2.00000 221 -5.8047 2.00000 222 -5.7596 2.00000 223 -5.7158 2.00000 224 -5.6700 2.00000 225 -5.6562 2.00000 226 -5.6287 2.00000 227 -5.6060 2.00000 228 -5.5861 2.00000 229 -5.5568 2.00000 230 -5.5372 2.00000 231 -5.5323 2.00000 232 -5.5320 2.00000 233 -5.4816 2.00000 234 -5.4789 2.00000 235 -5.4523 2.00000 236 -5.4425 2.00000 237 -5.3596 2.00000 238 -5.3519 2.00000 239 -5.3204 2.00000 240 -5.2733 2.00000 241 -5.2489 2.00000 242 -5.1576 2.00000 243 -5.0718 2.00000 244 -5.0261 2.00000 245 -4.9369 2.00000 246 -4.9168 2.00000 247 -4.8655 2.00000 248 -4.7882 2.00000 249 -4.7771 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0.00000 301 2.9526 0.00000 302 2.9999 0.00000 303 3.0309 0.00000 304 3.1124 0.00000 305 3.1209 0.00000 306 3.1291 0.00000 307 3.1362 0.00000 308 3.2081 0.00000 309 3.2153 0.00000 310 3.2625 0.00000 311 3.3651 0.00000 312 3.4127 0.00000 313 3.4970 0.00000 314 3.5302 0.00000 315 3.5739 0.00000 316 3.5788 0.00000 317 3.6024 0.00000 318 3.6273 0.00000 319 3.6398 0.00000 320 3.6683 0.00000 321 3.6811 0.00000 322 3.7416 0.00000 323 3.7786 0.00000 324 3.7904 0.00000 325 3.8353 0.00000 326 3.8658 0.00000 327 3.8820 0.00000 328 3.8923 0.00000 329 3.9485 0.00000 330 3.9724 0.00000 331 4.0039 0.00000 332 4.0119 0.00000 333 4.0470 0.00000 334 4.0475 0.00000 335 4.0682 0.00000 336 4.0883 0.00000 337 4.1483 0.00000 338 4.1980 0.00000 339 4.2030 0.00000 340 4.3018 0.00000 341 4.3071 0.00000 342 4.3202 0.00000 343 4.3362 0.00000 344 4.3589 0.00000 345 4.3828 0.00000 346 4.3860 0.00000 347 4.4176 0.00000 348 4.4442 0.00000 349 4.4552 0.00000 350 4.4578 0.00000 351 4.5481 0.00000 352 4.5488 0.00000 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-22.2757 2.00000 49 -22.2518 2.00000 50 -22.2266 2.00000 51 -22.0243 2.00000 52 -22.0239 2.00000 53 -22.0065 2.00000 54 -22.0030 2.00000 55 -21.9485 2.00000 56 -21.9428 2.00000 57 -21.8363 2.00000 58 -21.8353 2.00000 59 -21.7486 2.00000 60 -21.7359 2.00000 61 -21.5273 2.00000 62 -21.0700 2.00000 63 -18.1073 2.00000 64 -17.9349 2.00000 65 -17.1079 2.00000 66 -16.5905 2.00000 67 -16.5540 2.00000 68 -16.4856 2.00000 69 -16.3932 2.00000 70 -16.3610 2.00000 71 -15.9109 2.00000 72 -15.7992 2.00000 73 -15.7545 2.00000 74 -15.2745 2.00000 75 -15.2395 2.00000 76 -15.2236 2.00000 77 -15.2032 2.00000 78 -15.1734 2.00000 79 -15.1578 2.00000 80 -15.1438 2.00000 81 -15.1035 2.00000 82 -15.0972 2.00000 83 -15.0463 2.00000 84 -15.0376 2.00000 85 -15.0127 2.00000 86 -15.0030 2.00000 87 -14.9968 2.00000 88 -14.9895 2.00000 89 -14.9718 2.00000 90 -14.9461 2.00000 91 -14.9266 2.00000 92 -14.0832 2.00000 93 -14.0127 2.00000 94 -13.9982 2.00000 95 -13.6509 2.00000 96 -13.3832 2.00000 97 -13.2322 2.00000 98 -13.1845 2.00000 99 -13.0387 2.00000 100 -12.5416 2.00000 101 -12.3726 2.00000 102 -12.3259 2.00000 103 -12.1765 2.00000 104 -12.1392 2.00000 105 -12.0779 2.00000 106 -12.0618 2.00000 107 -11.8872 2.00000 108 -11.8753 2.00000 109 -11.7232 2.00000 110 -11.7128 2.00000 111 -11.4530 2.00000 112 -11.4410 2.00000 113 -11.3595 2.00000 114 -11.3341 2.00000 115 -11.2936 2.00000 116 -11.2040 2.00000 117 -11.1807 2.00000 118 -11.1477 2.00000 119 -11.0386 2.00000 120 -11.0376 2.00000 121 -11.0078 2.00000 122 -10.9458 2.00000 123 -10.9107 2.00000 124 -10.8752 2.00000 125 -10.8276 2.00000 126 -10.7254 2.00000 127 -10.4558 2.00000 128 -10.2637 2.00000 129 -10.1953 2.00000 130 -10.0289 2.00000 131 -9.9953 2.00000 132 -9.9661 2.00000 133 -9.9221 2.00000 134 -9.8395 2.00000 135 -9.8268 2.00000 136 -9.7600 2.00000 137 -9.7288 2.00000 138 -9.7051 2.00000 139 -9.6293 2.00000 140 -9.6122 2.00000 141 -9.6107 2.00000 142 -9.5827 2.00000 143 -9.4795 2.00000 144 -9.4502 2.00000 145 -9.3957 2.00000 146 -9.3327 2.00000 147 -9.2578 2.00000 148 -9.2570 2.00000 149 -9.1523 2.00000 150 -9.1215 2.00000 151 -9.0698 2.00000 152 -9.0653 2.00000 153 -9.0160 2.00000 154 -8.9850 2.00000 155 -8.9436 2.00000 156 -8.8917 2.00000 157 -8.6661 2.00000 158 -8.6323 2.00000 159 -8.6199 2.00000 160 -8.5180 2.00000 161 -8.4471 2.00000 162 -8.4249 2.00000 163 -8.2387 2.00000 164 -8.1570 2.00000 165 -8.0733 2.00000 166 -7.9572 2.00000 167 -7.9062 2.00000 168 -7.8387 2.00000 169 -7.8075 2.00000 170 -7.7419 2.00000 171 -7.6309 2.00000 172 -7.5828 2.00000 173 -7.5450 2.00000 174 -7.5131 2.00000 175 -7.4614 2.00000 176 -7.4466 2.00000 177 -7.3545 2.00000 178 -7.3130 2.00000 179 -7.3103 2.00000 180 -7.2622 2.00000 181 -7.1831 2.00000 182 -7.0274 2.00000 183 -7.0113 2.00000 184 -7.0083 2.00000 185 -6.9090 2.00000 186 -6.9059 2.00000 187 -6.8226 2.00000 188 -6.7941 2.00000 189 -6.7707 2.00000 190 -6.7295 2.00000 191 -6.6851 2.00000 192 -6.5812 2.00000 193 -6.5773 2.00000 194 -6.5515 2.00000 195 -6.5223 2.00000 196 -6.5127 2.00000 197 -6.4327 2.00000 198 -6.4167 2.00000 199 -6.3968 2.00000 200 -6.3806 2.00000 201 -6.3574 2.00000 202 -6.3391 2.00000 203 -6.3262 2.00000 204 -6.2472 2.00000 205 -6.2287 2.00000 206 -6.1983 2.00000 207 -6.1651 2.00000 208 -6.1194 2.00000 209 -6.0781 2.00000 210 -6.0306 2.00000 211 -6.0208 2.00000 212 -5.9694 2.00000 213 -5.9591 2.00000 214 -5.9542 2.00000 215 -5.9320 2.00000 216 -5.9292 2.00000 217 -5.9103 2.00000 218 -5.8874 2.00000 219 -5.8573 2.00000 220 -5.8455 2.00000 221 -5.7779 2.00000 222 -5.7610 2.00000 223 -5.7224 2.00000 224 -5.7202 2.00000 225 -5.7160 2.00000 226 -5.6722 2.00000 227 -5.6206 2.00000 228 -5.5899 2.00000 229 -5.5741 2.00000 230 -5.5492 2.00000 231 -5.5420 2.00000 232 -5.5134 2.00000 233 -5.4971 2.00000 234 -5.4701 2.00000 235 -5.4574 2.00000 236 -5.4180 2.00000 237 -5.3608 2.00000 238 -5.3572 2.00000 239 -5.3178 2.00000 240 -5.2695 2.00000 241 -5.2462 2.00000 242 -5.1549 2.00000 243 -5.0644 2.00000 244 -5.0211 2.00000 245 -4.9441 2.00000 246 -4.9172 2.00000 247 -4.8625 2.00000 248 -4.7853 2.00000 249 -4.7689 2.00000 250 -4.6881 2.00000 251 -4.6810 2.00000 252 -4.6733 2.00000 253 -4.6589 2.00000 254 -4.5546 2.00000 255 -4.4734 2.00000 256 -4.4454 2.00000 257 -4.4418 2.00000 258 -4.4130 2.00000 259 -4.4105 2.00000 260 -4.3705 2.00000 261 -4.3292 2.00000 262 -4.2958 2.00000 263 -4.2742 2.00000 264 -4.2726 2.00000 265 -4.1071 2.00000 266 -4.1013 2.00000 267 -4.0690 2.00000 268 -4.0621 2.00000 269 -4.0114 2.00000 270 -4.0047 2.00000 271 -3.9970 2.00000 272 -3.9803 2.00000 273 -3.9146 2.00000 274 -3.8916 2.00000 275 -3.8185 2.00000 276 -3.8026 2.00000 277 -3.6815 2.00000 278 -3.6474 2.00000 279 -3.4911 2.00000 280 -3.1000 2.00000 281 0.4531 0.00000 282 0.5991 0.00000 283 1.0324 0.00000 284 1.3913 0.00000 285 1.5785 0.00000 286 1.5957 0.00000 287 1.7068 0.00000 288 1.8248 0.00000 289 1.9058 0.00000 290 2.0263 0.00000 291 2.2017 0.00000 292 2.3160 0.00000 293 2.3329 0.00000 294 2.4948 0.00000 295 2.5891 0.00000 296 2.6562 0.00000 297 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0.00000 0.00000 -24.53836 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.28287 -9.95397 -8.55651 0.00000 -0.00000 0.60954 ------------------------------------------------------------------------------------- Total 1.21195 1.10829 -2.66090 0.00000 0.00000 0.25576 in kB 0.54763 0.50079 -1.20235 0.00000 0.00000 0.11557 external pressure = -0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.02105 8.02780 3.94585 -0.012737 0.000000 0.025478 4.70198 8.02780 6.47032 -0.059557 0.000000 -0.022557 5.53661 13.22202 6.00811 -0.012865 0.035747 0.012643 5.53661 2.83358 6.00811 -0.012865 -0.035747 0.012643 1.42784 0.00000 7.87123 0.065424 0.000000 0.139364 3.09321 0.00000 3.65121 0.083576 0.000000 0.076813 3.03850 5.07142 4.33951 0.020440 -0.080680 -0.039462 3.03850 10.98418 4.33951 0.020440 0.080680 -0.039462 8.84866 11.95244 5.09934 -0.052816 0.071668 0.159330 8.84866 4.10316 5.09934 -0.052816 -0.071668 0.159330 1.69184 3.60753 1.58983 0.023919 -0.148481 0.072015 1.69184 12.44807 1.58983 0.023919 0.148481 0.072015 1.01053 8.02780 1.31286 0.094654 0.000000 0.127997 5.63542 0.00000 1.37980 -0.076089 0.000000 0.071464 6.54055 11.99099 9.03984 0.092137 0.030589 0.000604 6.54055 4.06461 9.03984 0.092137 -0.030589 0.000604 8.47791 13.33258 7.94633 -0.057922 0.048465 0.092005 8.47791 2.72302 7.94633 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----------------------------------------------------------------------------------- total drift: 0.208387 0.000000 -0.055992 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9966647254 eV energy without entropy= -674.9966647254 energy(sigma->0) = -674.99666473 d Force = 0.1563958E-01[-0.242E-02, 0.337E-01] d Energy = 0.1525631E-01 0.383E-03 d Force =-0.3773954E+02[-0.376E+02,-0.379E+02] d Ewald =-0.3773974E+02 0.198E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8242762E-02 (-0.1089359E+01) number of electron 559.9999981 magnetization augmentation part 34.6730941 magnetization free energy = -0.665618257362E+03 energy without entropy= -0.665618257362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2195991E-01 (-0.2469359E-01) number of electron 559.9999981 magnetization augmentation part 34.6682053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 0.9479 free energy = -0.665640217268E+03 energy without entropy= -0.665640217268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1283532E-02 (-0.5281971E-03) number of electron 559.9999981 magnetization augmentation part 34.6699108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 1.0296 1.9729 free energy = -0.665638933736E+03 energy without entropy= -0.665638933736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3535436E-03 (-0.3897758E-03) number of electron 559.9999981 magnetization augmentation part 34.6723447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.1467 0.9912 0.9912 free energy = -0.665638580192E+03 energy without entropy= -0.665638580192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1595137E-05 (-0.7969266E-04) number of electron 559.9999981 magnetization augmentation part 34.6723447 magnetization free energy = -0.665638581787E+03 energy without entropy= -0.665638581787E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.058160 0.010058 -0.018118 6.33177 6.40932 -0.05186 -0.048412 0.049525 0.003482 6.33177 9.64628 -0.05186 -0.048412 -0.049525 0.003482 1.19617 1.16022 1.09273 -0.085191 -0.055579 -0.043132 1.19617 14.89538 1.09273 -0.085191 0.055579 -0.043132 2.66703 1.56639 0.61660 0.097753 -0.080333 0.003570 2.66703 14.48921 0.61660 0.097753 0.080333 0.003570 7.49228 1.97889 3.93446 -0.016619 -0.007451 -0.022104 7.49228 14.07671 3.93446 -0.016619 0.007451 -0.022104 7.17706 3.22819 3.03573 0.005729 -0.041239 0.015531 7.17706 12.82741 3.03573 0.005729 0.041239 0.015531 5.42188 0.00000 5.62501 0.012484 0.000000 -0.031461 4.25360 0.00000 6.64630 -0.032537 0.000000 -0.038091 ----------------------------------------------------------------------------------- total drift: 0.192955 0.000000 0.008391 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0227796083 eV energy without entropy= -675.0227796083 energy(sigma->0) = -675.02277961 d Force = 0.2585057E-01[ 0.169E-01, 0.348E-01] d Energy = 0.2611488E-01-0.264E-03 d Force =-0.2107006E+02[-0.210E+02,-0.211E+02] d Ewald =-0.2107011E+02 0.515E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026115 1 .order -0.025851 -0.034825 -0.016876 (g-gl).g = 0.117E+00 g.g = 0.116E+00 gl.gl = 0.151E+00 g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho =-0.659E-02 gamma = 0.77536 trial = 0.31393 opt step = 0.60909 (harmonic = 0.60909) maximal distance =0.02578299 next E = -675.030449 (d E = -0.03378) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7630186E-02 (-0.9621103E+00) number of electron 559.9999987 magnetization augmentation part 34.6823812 magnetization free energy = -0.665630950006E+03 energy without entropy= -0.665630950006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1950040E-01 (-0.2190118E-01) number of electron 559.9999987 magnetization augmentation part 34.6777055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.665650450409E+03 energy without entropy= -0.665650450409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1154690E-02 (-0.4659838E-03) number of electron 559.9999987 magnetization augmentation part 34.6794533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 1.0263 1.9870 free energy = -0.665649295718E+03 energy without entropy= -0.665649295718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3114875E-03 (-0.3539371E-03) number of electron 559.9999987 magnetization augmentation part 34.6817980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.1498 1.0001 1.0001 free energy = -0.665648984231E+03 energy without entropy= -0.665648984231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8008697E-05 (-0.7412195E-04) number of electron 559.9999987 magnetization augmentation part 34.6817980 magnetization free energy = -0.665648976222E+03 energy without entropy= -0.665648976222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.05049 -0.036612 0.048776 0.005609 6.32643 9.63954 -0.05049 -0.036612 -0.048776 0.005609 1.20017 1.15963 1.09161 -0.134930 -0.114784 -0.002060 1.20017 14.89597 1.09161 -0.134930 0.114784 -0.002060 2.67328 1.56428 0.62252 0.039927 -0.060356 -0.004650 2.67328 14.49132 0.62252 0.039927 0.060356 -0.004650 7.49176 1.98043 3.93582 -0.023484 -0.059842 -0.015873 7.49176 14.07517 3.93582 -0.023484 0.059842 -0.015873 7.18158 3.22712 3.03296 0.009052 -0.043393 0.033518 7.18158 12.82848 3.03296 0.009052 0.043393 0.033518 5.42127 0.00000 5.62243 0.034866 0.000000 -0.152559 4.24997 0.00000 6.63698 -0.109546 0.000000 -0.036310 ----------------------------------------------------------------------------------- total drift: 0.138113 -0.000000 0.028945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0307399964 eV energy without entropy= -675.0307399964 energy(sigma->0) = -675.03074000 d Force = 0.8125576E-02[ 0.384E-03, 0.159E-01] d Energy = 0.7960388E-02 0.165E-03 d Force =-0.1968421E+02[-0.196E+02,-0.197E+02] d Ewald =-0.1968426E+02 0.432E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5357104E-02 (-0.1424862E+01) number of electron 559.9999986 magnetization augmentation part 34.6711530 magnetization free energy = -0.665654341335E+03 energy without entropy= -0.665654341335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2898128E-01 (-0.3302879E-01) number of electron 559.9999986 magnetization augmentation part 34.6749989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9610 0.9610 free energy = -0.665683322617E+03 energy without entropy= -0.665683322617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1751756E-02 (-0.7789046E-03) number of electron 559.9999986 magnetization augmentation part 34.6728390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 1.0738 1.7214 free energy = -0.665681570861E+03 energy without entropy= -0.665681570861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4294132E-03 (-0.5039295E-03) number of electron 559.9999986 magnetization augmentation part 34.6714347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 2.0078 0.9804 0.9804 free energy = -0.665681141448E+03 energy without entropy= -0.665681141448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1236929E-04 (-0.9227143E-04) number of electron 559.9999986 magnetization augmentation part 34.6714347 magnetization free energy = -0.665681129078E+03 energy without entropy= -0.665681129078E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9166 2 -38.6923 3 -38.8031 4 -38.8031 5 -37.7080 6 -39.6356 7 -38.7892 8 -38.7892 9 -43.2470 10 -43.2470 11 -44.0429 12 -44.0429 13 -45.1852 14 -44.2796 15 -43.3710 16 -43.3710 17 -97.9769 18 -97.9769 19 -97.8100 20 -97.8100 21 -99.4734 22 -99.4734 23 -98.8827 24 -98.8827 25 -97.4973 26 -96.8198 27 -96.7607 28 -96.7607 29 -98.2791 30 -98.4305 31 -96.6275 32 -96.6275 33 -77.8225 34 -77.8225 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-.707E+00 0.143E-02 -.412E-13 0.234E-02 ----------------------------------------------------------------------------------------------- -.787E+02 -.188E-10 0.816E+02 -.853E-13 -.222E-12 0.210E-11 0.787E+02 0.000E+00 -.824E+02 0.465E-01 0.375E-11 0.855E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.02264 8.02780 3.94929 -0.011437 0.000000 0.017919 4.68928 8.02780 6.48466 -0.057882 0.000000 -0.047827 5.52347 13.22867 6.01161 0.021021 0.013764 0.003411 5.52347 2.82693 6.01161 0.021021 -0.013764 0.003411 1.43188 0.00000 7.89756 0.074881 0.000000 0.131053 3.06744 0.00000 3.65088 0.114919 0.000000 0.068415 3.03938 5.04957 4.32737 0.034973 -0.047702 -0.022982 3.03938 11.00603 4.32737 0.034973 0.047702 -0.022982 8.84056 11.94498 5.11408 -0.051609 0.032086 0.044791 8.84056 4.11062 5.11408 -0.051609 -0.032086 0.044791 1.69327 3.59925 1.58039 -0.025033 -0.065362 0.100772 1.69327 12.45635 1.58039 -0.025033 0.065362 0.100772 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0.157403 0.039764 6.00920 3.19168 1.66770 0.128202 0.009348 -0.054965 6.00920 12.86392 1.66770 0.128202 -0.009348 -0.054965 8.98109 5.40906 3.45554 -0.024537 -0.021409 0.183971 8.98109 10.64654 3.45554 -0.024537 0.021409 0.183971 4.33147 2.61700 3.36976 -0.005568 -0.046509 0.110445 4.33147 13.43860 3.36976 -0.005568 0.046509 0.110445 7.37852 0.00000 0.48179 0.320116 0.000000 0.030691 5.53215 0.00000 10.26570 -0.013147 0.000000 0.006025 1.10339 2.86704 3.46196 0.076160 0.005641 -0.001319 1.10339 13.18856 3.46196 0.076160 -0.005641 -0.001319 5.38335 6.31566 0.18792 -0.063075 0.017649 -0.016175 5.38335 9.73994 0.18792 -0.063075 -0.017649 -0.016175 1.72095 1.83852 0.59001 0.071054 0.020554 0.015958 1.72095 14.21708 0.59001 0.071054 -0.020554 0.015958 7.69438 2.93546 3.83597 -0.003191 0.018134 0.042981 7.69438 13.12014 3.83597 -0.003191 -0.018134 0.042981 5.21716 0.00000 6.57448 0.027128 0.000000 0.052989 1.65527 8.02780 9.46737 0.000140 0.000000 0.003968 0.38045 8.02780 8.59237 -0.046008 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-0.019127 0.000000 -0.017106 4.36880 8.02780 2.80443 -0.029700 0.000000 -0.048871 8.19878 0.00000 1.07656 -0.247302 0.000000 -0.131991 7.67207 0.00000 -0.44274 -0.054113 0.000000 0.027211 5.90955 0.00000 9.36772 -0.007715 0.000000 0.005486 4.56387 0.00000 10.13937 0.020367 0.000000 -0.015286 1.66166 2.54373 4.28144 0.044804 0.042539 0.033409 1.66166 13.51187 4.28144 0.044804 -0.042539 0.033409 0.42491 2.16796 3.33735 -0.049839 0.015310 -0.075915 0.42491 13.88764 3.33735 -0.049839 -0.015310 -0.075915 5.42256 5.93028 1.08558 -0.040101 -0.028493 0.028740 5.42256 10.12532 1.08558 -0.040101 0.028493 0.028740 6.31949 6.42486 -0.04878 -0.012684 0.046715 0.010679 6.31949 9.63074 -0.04878 -0.012684 -0.046715 0.010679 1.20244 1.15686 1.09026 -0.074267 -0.019516 -0.070099 1.20244 14.89874 1.09026 -0.074267 0.019516 -0.070099 2.68135 1.56072 0.62939 -0.026471 -0.022278 -0.014475 2.68135 14.49488 0.62939 -0.026471 0.022278 -0.014475 7.49073 1.98117 3.93714 -0.003065 -0.009862 -0.016449 7.49073 14.07443 3.93714 -0.003065 0.009862 -0.016449 7.18707 3.22509 3.03032 -0.002107 -0.019800 0.013948 7.18707 12.83051 3.03032 -0.002107 0.019800 0.013948 5.42118 0.00000 5.61665 0.021292 0.000000 -0.060037 4.24373 0.00000 6.62536 -0.108077 0.000000 -0.032897 ----------------------------------------------------------------------------------- total drift: -0.021639 -0.000000 0.108526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0635006389 eV energy without entropy= -675.0635006389 energy(sigma->0) = -675.06350064 d Force = 0.3315373E-01[ 0.224E-01, 0.439E-01] d Energy = 0.3276064E-01 0.393E-03 d Force =-0.8152588E+01[-0.806E+01,-0.824E+01] d Ewald =-0.8152592E+01 0.474E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032761 1 .order -0.033154 -0.043921 -0.022386 (g-gl).g = 0.108E+00 g.g = 0.117E+00 gl.gl = 0.116E+00 g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho = 0.130E-02 gamma = 0.93058 trial = 0.37296 opt step = 0.76067 (harmonic = 0.76067) maximal distance =0.03147287 next E = -675.075530 (d E = -0.04479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1768497E-01 (-0.1539143E+01) number of electron 559.9999982 magnetization augmentation part 34.6614760 magnetization free energy = -0.665663456482E+03 energy without entropy= -0.665663456482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3126288E-01 (-0.3569485E-01) number of electron 559.9999982 magnetization augmentation part 34.6659864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9667 0.9667 free energy = -0.665694719365E+03 energy without entropy= -0.665694719365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1903773E-02 (-0.8477583E-03) number of electron 559.9999982 magnetization augmentation part 34.6635286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.0718 1.7194 free energy = -0.665692815592E+03 energy without entropy= -0.665692815592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4745225E-03 (-0.5444777E-03) number of electron 559.9999983 magnetization augmentation part 34.6620409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.0112 0.9789 0.9789 free energy = -0.665692341070E+03 energy without entropy= -0.665692341070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1366087E-04 (-0.1008619E-03) number of electron 559.9999982 magnetization augmentation part 34.6626716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.3862 1.0498 1.0498 0.8673 free energy = -0.665692327409E+03 energy without entropy= -0.665692327409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3201963E-04 (-0.2314513E-04) number of electron 559.9999982 magnetization augmentation part 34.6626716 magnetization free energy = -0.665692359429E+03 energy without entropy= -0.665692359429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9027 2 -38.6897 3 -38.8241 4 -38.8241 5 -37.7118 6 -39.6455 7 -38.7826 8 -38.7826 9 -43.2552 10 -43.2552 11 -44.0193 12 -44.0193 13 -45.1260 14 -44.2636 15 -43.3912 16 -43.3912 17 -97.9938 18 -97.9938 19 -97.8242 20 -97.8242 21 -99.4458 22 -99.4458 23 -98.8859 24 -98.8859 25 -97.4780 26 -96.8297 27 -96.7717 28 -96.7717 29 -98.2873 30 -98.4339 31 -96.6201 32 -96.6201 33 -77.8498 34 -77.8498 35 -77.5548 36 -77.5548 37 -77.6377 38 -77.6377 39 -77.3622 40 -77.3622 41 -77.3197 42 -77.3197 43 -77.2733 44 -77.2733 45 -77.8757 46 -77.8757 47 -77.3974 48 -77.3974 49 -76.8786 50 -79.8352 51 -78.8078 52 -78.8078 53 -77.0948 54 -77.0948 55 -78.8645 56 -78.8645 57 -78.8852 58 -78.8852 59 -78.5236 60 -78.6645 61 -78.6645 62 -78.9388 63 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----------------------------------------------------------------------------------- total drift: -0.031711 0.000000 0.140582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0750431447 eV energy without entropy= -675.0750431447 energy(sigma->0) = -675.07504314 d Force = 0.1150807E-01[-0.256E-03, 0.233E-01] d Energy = 0.1154251E-01-0.344E-04 d Force =-0.8288678E+01[-0.819E+01,-0.838E+01] d Ewald =-0.8288660E+01-0.181E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8592621E-02 (-0.9562272E+00) number of electron 559.9999985 magnetization augmentation part 34.6538721 magnetization free energy = -0.665700920029E+03 energy without entropy= -0.665700920029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1955466E-01 (-0.2207695E-01) number of electron 559.9999985 magnetization augmentation part 34.6580146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 0.8925 free energy = -0.665720474692E+03 energy without entropy= -0.665720474692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1073353E-02 (-0.5039233E-03) number of electron 559.9999985 magnetization augmentation part 34.6557683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 1.0721 1.6819 free energy = -0.665719401339E+03 energy without entropy= -0.665719401339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2591475E-03 (-0.3586376E-03) number of electron 559.9999985 magnetization augmentation part 34.6541571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.1076 0.9723 0.9723 free energy = -0.665719142192E+03 energy without entropy= -0.665719142192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1119583E-04 (-0.6662197E-04) number of electron 559.9999985 magnetization augmentation part 34.6541571 magnetization free energy = -0.665719153388E+03 energy without entropy= -0.665719153388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.022035 0.023474 0.023679 6.30687 6.44142 -0.04547 -0.022169 0.037929 0.031744 6.30687 9.61418 -0.04547 -0.022169 -0.037929 0.031744 1.20647 1.15258 1.08638 0.001064 0.089475 -0.147559 1.20647 14.90302 1.08638 0.001064 -0.089475 -0.147559 2.69514 1.55439 0.64171 -0.086503 0.016979 -0.027785 2.69514 14.50121 0.64171 -0.086503 -0.016979 -0.027785 7.48902 1.98294 3.93936 0.024415 0.039169 -0.010868 7.48902 14.07266 3.93936 0.024415 -0.039169 -0.010868 7.19696 3.22141 3.02540 -0.006227 0.014156 0.008710 7.19696 12.83419 3.02540 -0.006227 -0.014156 0.008710 5.42106 0.00000 5.60642 -0.000176 0.000000 0.071041 4.23127 0.00000 6.60382 -0.024739 0.000000 -0.030108 ----------------------------------------------------------------------------------- total drift: -0.049342 0.000000 0.112175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1010960130 eV energy without entropy= -675.1010960130 energy(sigma->0) = -675.10109601 d Force = 0.2579656E-01[ 0.198E-01, 0.318E-01] d Energy = 0.2605287E-01-0.256E-03 d Force =-0.9546620E+00[-0.883E+00,-0.103E+01] d Ewald =-0.9546139E+00-0.481E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026053 1 .order -0.025797 -0.031766 -0.019827 (g-gl).g = 0.166E+00 g.g = 0.154E+00 gl.gl = 0.117E+00 g(Force) = 0.154E+00 g(Stress)= 0.000E+00 ortho =-0.659E-03 gamma = 1.42242 trial = 0.20713 opt step = 0.55110 (harmonic = 0.55110) maximal distance =0.03679505 next E = -675.117303 (d E = -0.04226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3360789E-01 (-0.2632652E+01) number of electron 559.9999978 magnetization augmentation part 34.6401050 magnetization free energy = -0.665685534301E+03 energy without entropy= -0.665685534301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5408445E-01 (-0.6109196E-01) number of electron 559.9999978 magnetization augmentation part 34.6484515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 0.8860 free energy = -0.665739618746E+03 energy without entropy= -0.665739618746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3020791E-02 (-0.1392223E-02) number of electron 559.9999978 magnetization augmentation part 34.6435279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 1.0745 1.6650 free energy = -0.665736597955E+03 energy without entropy= -0.665736597955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8643730E-03 (-0.9871984E-03) number of electron 559.9999978 magnetization augmentation part 34.6400429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 2.1163 0.9695 0.9695 free energy = -0.665735733582E+03 energy without entropy= -0.665735733582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2114419E-04 (-0.1838302E-03) number of electron 559.9999978 magnetization augmentation part 34.6416030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 2.4872 1.0144 1.0144 0.8751 free energy = -0.665735712438E+03 energy without entropy= -0.665735712438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4202742E-04 (-0.3582453E-04) number of electron 559.9999978 magnetization augmentation part 34.6416030 magnetization free energy = -0.665735754465E+03 energy without entropy= -0.665735754465E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8555 2 -38.6933 3 -38.8141 4 -38.8141 5 -37.7099 6 -39.6234 7 -38.7677 8 -38.7677 9 -43.2155 10 -43.2155 11 -44.0316 12 -44.0316 13 -45.1044 14 -44.2317 15 -43.3877 16 -43.3877 17 -98.0011 18 -98.0011 19 -97.8478 20 -97.8478 21 -99.4202 22 -99.4202 23 -98.8960 24 -98.8960 25 -97.4520 26 -96.8363 27 -96.7664 28 -96.7664 29 -98.2640 30 -98.3886 31 -96.5875 32 -96.5875 33 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7.48796 1.98461 3.94079 0.036150 0.036486 -0.000087 7.48796 14.07099 3.94079 0.036150 -0.036486 -0.000087 7.20392 3.21882 3.02181 0.008724 0.028655 0.037553 7.20392 12.83678 3.02181 0.008724 -0.028655 0.037553 5.42102 0.00000 5.59940 -0.009204 0.000000 0.130860 4.22134 0.00000 6.58809 0.105848 0.000000 -0.029239 ----------------------------------------------------------------------------------- total drift: -0.095793 0.000000 0.073074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1160305903 eV energy without entropy= -675.1160305903 energy(sigma->0) = -675.11603059 d Force = 0.1487114E-01[-0.318E-02, 0.329E-01] d Energy = 0.1493458E-01-0.634E-04 d Force =-0.1272166E+01[-0.108E+01,-0.147E+01] d Ewald =-0.1271885E+01-0.281E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4519536E-02 (-0.1317400E+01) number of electron 559.9999993 magnetization augmentation part 34.6488797 magnetization free energy = -0.665740231974E+03 energy without entropy= -0.665740231974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2673546E-01 (-0.3022978E-01) number of electron 559.9999993 magnetization augmentation part 34.6488989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8827 0.8827 free energy = -0.665766967437E+03 energy without entropy= -0.665766967437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1298613E-02 (-0.6846426E-03) number of electron 559.9999993 magnetization augmentation part 34.6477912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 1.1075 1.5351 free energy = -0.665765668824E+03 energy without entropy= -0.665765668824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3959232E-03 (-0.4370200E-03) number of electron 559.9999993 magnetization augmentation part 34.6481826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 1.9482 0.9985 0.9985 free energy = -0.665765272901E+03 energy without entropy= -0.665765272901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2939421E-05 (-0.8621371E-04) number of electron 559.9999993 magnetization augmentation part 34.6481826 magnetization free energy = -0.665765269962E+03 energy without entropy= -0.665765269962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8510 2 -38.6923 3 -38.8129 4 -38.8129 5 -37.6968 6 -39.6109 7 -38.7613 8 -38.7613 9 -43.2109 10 -43.2109 11 -44.0222 12 -44.0222 13 -45.0890 14 -44.2284 15 -43.4091 16 -43.4091 17 -98.0040 18 -98.0040 19 -97.8497 20 -97.8497 21 -99.3997 22 -99.3997 23 -98.8920 24 -98.8920 25 -97.4650 26 -96.8432 27 -96.7619 28 -96.7619 29 -98.2512 30 -98.3588 31 -96.5757 32 -96.5757 33 -77.8097 34 -77.8097 35 -77.5716 36 -77.5716 37 -77.6009 38 -77.6009 39 -77.3982 40 -77.3982 41 -77.4051 42 -77.4051 43 -77.3070 44 -77.3070 45 -77.9020 46 -77.9020 47 -77.4056 48 -77.4056 49 -76.9188 50 -79.8465 51 -78.7984 52 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0.00000 294 2.5676 0.00000 295 2.6187 0.00000 296 2.7383 0.00000 297 2.7698 0.00000 298 2.8583 0.00000 299 2.8814 0.00000 300 2.9192 0.00000 301 3.0068 0.00000 302 3.0159 0.00000 303 3.0539 0.00000 304 3.1380 0.00000 305 3.1536 0.00000 306 3.1601 0.00000 307 3.1736 0.00000 308 3.2199 0.00000 309 3.2997 0.00000 310 3.3180 0.00000 311 3.3823 0.00000 312 3.4523 0.00000 313 3.5201 0.00000 314 3.5652 0.00000 315 3.5722 0.00000 316 3.5895 0.00000 317 3.6404 0.00000 318 3.6513 0.00000 319 3.6643 0.00000 320 3.7046 0.00000 321 3.7401 0.00000 322 3.7754 0.00000 323 3.7938 0.00000 324 3.8240 0.00000 325 3.8523 0.00000 326 3.8655 0.00000 327 3.9154 0.00000 328 3.9368 0.00000 329 3.9528 0.00000 330 3.9861 0.00000 331 4.0135 0.00000 332 4.0306 0.00000 333 4.0631 0.00000 334 4.0851 0.00000 335 4.0964 0.00000 336 4.1322 0.00000 337 4.1639 0.00000 338 4.1931 0.00000 339 4.2291 0.00000 340 4.2839 0.00000 341 4.3330 0.00000 342 4.3380 0.00000 343 4.3601 0.00000 344 4.3680 0.00000 345 4.3887 0.00000 346 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1.80011 9.58321 -0.094546 0.114739 -0.006464 6.47927 10.12501 9.78241 -0.103125 0.055668 0.024701 6.47927 5.93059 9.78241 -0.103125 -0.055668 0.024701 0.79307 10.95970 5.96879 -0.024434 0.034609 0.015960 0.79307 5.09590 5.96879 -0.024434 -0.034609 0.015960 3.37942 8.02780 2.58760 -0.165172 0.000000 0.023163 3.65271 3.80494 1.42145 0.007234 0.008521 -0.083977 3.65271 12.25066 1.42145 0.007234 -0.008521 -0.083977 9.32172 4.23374 1.32065 0.121494 0.136877 0.022948 9.32172 11.82186 1.32065 0.121494 -0.136877 0.022948 1.48653 5.61034 2.16823 -0.068524 -0.035340 -0.117036 1.48653 10.44526 2.16823 -0.068524 0.035340 -0.117036 9.09776 6.71875 1.42635 0.102354 -0.099275 0.028489 9.09776 9.33685 1.42635 0.102354 0.099275 0.028489 4.34517 1.47638 1.22287 0.056369 0.085679 0.150001 4.34517 14.57922 1.22287 0.056369 -0.085679 0.150001 6.02524 3.19982 1.67984 -0.070427 -0.057015 -0.015958 6.02524 12.85578 1.67984 -0.070427 0.057015 -0.015958 9.00107 5.40864 3.46584 0.043853 -0.048407 -0.142031 9.00107 10.64696 3.46584 0.043853 0.048407 -0.142031 4.35375 2.60738 3.39572 0.095376 -0.053044 -0.049433 4.35375 13.44822 3.39572 0.095376 0.053044 -0.049433 7.38287 0.00000 0.46244 -0.350189 0.000000 -0.045430 5.53319 0.00000 10.25729 0.021090 0.000000 -0.063931 1.13510 2.82512 3.42535 -0.007975 0.025392 0.007412 1.13510 13.23048 3.42535 -0.007975 -0.025392 0.007412 5.35682 6.31824 0.19430 -0.031256 -0.001829 0.025179 5.35682 9.73736 0.19430 -0.031256 0.001829 0.025179 1.74931 1.82709 0.58902 -0.006548 -0.024530 -0.000773 1.74931 14.22851 0.58902 -0.006548 0.024530 -0.000773 7.70940 2.93545 3.83432 -0.026306 0.014101 0.006078 7.70940 13.12015 3.83432 -0.026306 -0.014101 0.006078 5.19430 0.00000 6.55223 -0.111077 0.000000 -0.060783 1.62482 8.02780 9.49753 -0.048642 0.000000 -0.009653 0.38773 8.02780 8.56747 -0.037474 0.000000 0.008008 3.33953 8.02780 0.79728 0.083479 0.000000 -0.110433 2.99316 8.02780 -0.72949 -0.101716 0.000000 -0.164252 6.67243 10.48674 5.17813 -0.011597 -0.044114 -0.055071 6.67243 5.56886 5.17813 -0.011597 0.044114 -0.055071 7.50377 10.04825 6.47462 0.014073 0.031231 -0.036445 7.50377 6.00735 6.47462 0.014073 -0.031231 -0.036445 3.30017 13.52077 9.19714 0.045085 0.016802 0.038495 3.30017 2.53483 9.19714 0.045085 -0.016802 0.038495 1.90020 13.85535 9.73014 0.105007 0.019026 -0.070199 1.90020 2.20025 9.73014 0.105007 -0.019026 -0.070199 7.18262 9.49548 9.52767 -0.117385 0.044808 -0.050456 7.18262 6.56012 9.52767 -0.117385 -0.044808 -0.050456 5.56841 9.77314 9.48431 0.144797 -0.060586 -0.017548 5.56841 6.28246 9.48431 0.144797 0.060586 -0.017548 0.81776 9.98230 5.85891 0.046324 -0.003959 0.002064 0.81776 6.07330 5.85891 0.046324 0.003959 0.002064 1.29911 11.16841 6.82010 0.007729 -0.018418 -0.005510 1.29911 4.88719 6.82010 0.007729 0.018418 -0.005510 2.92992 8.02780 3.46887 -0.065060 0.000000 0.020341 4.34516 8.02780 2.78701 -0.072241 0.000000 -0.119855 8.20493 0.00000 1.03518 0.067881 0.000000 0.046223 7.63587 0.00000 -0.47180 0.044438 0.000000 -0.034888 5.88124 0.00000 9.34625 0.033429 0.000000 0.063176 4.56416 0.00000 10.15160 -0.077902 0.000000 0.013937 1.67242 2.52586 4.26786 -0.010403 -0.028668 -0.004609 1.67242 13.52974 4.26786 -0.010403 0.028668 -0.004609 0.42560 2.15322 3.30869 0.050157 0.063912 0.006535 0.42560 13.90238 3.30869 0.050157 -0.063912 0.006535 5.40323 5.91590 1.08611 -0.012085 0.014250 -0.050692 5.40323 10.13970 1.08611 -0.012085 -0.014250 -0.050692 6.29056 6.46265 -0.04039 -0.092967 0.019864 0.062861 6.29056 9.59295 -0.04039 -0.092967 -0.019864 0.062861 1.21152 1.15006 1.07728 -0.033309 0.004032 -0.091225 1.21152 14.90554 1.07728 -0.033309 -0.004032 -0.091225 2.70947 1.54716 0.65590 -0.028113 -0.006073 -0.024813 2.70947 14.50844 0.65590 -0.028113 0.006073 -0.024813 7.48771 1.98627 3.94178 0.026232 -0.043863 0.015530 7.48771 14.06933 3.94178 0.026232 0.043863 0.015530 7.20890 3.21739 3.01979 0.022382 0.025982 0.067094 7.20890 12.83821 3.01979 0.022382 -0.025982 0.067094 5.42087 0.00000 5.59623 0.005421 0.000000 0.046841 4.21581 0.00000 6.57670 0.059730 0.000000 -0.030519 ----------------------------------------------------------------------------------- total drift: -0.120866 0.000000 0.098732 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1449454105 eV energy without entropy= -675.1449454105 energy(sigma->0) = -675.14494541 d Force = 0.2865150E-01[ 0.215E-01, 0.358E-01] d Energy = 0.2891482E-01-0.263E-03 d Force =-0.1586504E+02[-0.157E+02,-0.160E+02] d Ewald =-0.1586502E+02-0.243E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028915 1 .order -0.028651 -0.035761 -0.021542 (g-gl).g = 0.135E+00 g.g = 0.138E+00 gl.gl = 0.154E+00 g(Force) = 0.138E+00 g(Stress)= 0.000E+00 ortho =-0.926E-02 gamma = 0.87188 trial = 0.27592 opt step = 0.69396 (harmonic = 0.69396) maximal distance =0.04015815 next E = -675.161001 (d E = -0.04497) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3926165E-01 (-0.3017333E+01) number of electron 560.0000037 magnetization augmentation part 34.6587592 magnetization free energy = -0.665726011253E+03 energy without entropy= -0.665726011253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6121668E-01 (-0.6902372E-01) number of electron 560.0000037 magnetization augmentation part 34.6598498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 free energy = -0.665787227935E+03 energy without entropy= -0.665787227935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3010288E-02 (-0.1564616E-02) number of electron 560.0000037 magnetization augmentation part 34.6570354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 1.1054 1.5410 free energy = -0.665784217647E+03 energy without entropy= -0.665784217647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9717510E-03 (-0.1010751E-02) number of electron 560.0000037 magnetization augmentation part 34.6569522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 1.9354 1.0003 1.0003 free energy = -0.665783245896E+03 energy without entropy= -0.665783245896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2521026E-04 (-0.1975957E-03) number of electron 560.0000037 magnetization augmentation part 34.6574118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.4275 1.0358 1.0358 0.8402 free energy = -0.665783220686E+03 energy without entropy= -0.665783220686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5941156E-04 (-0.3502380E-04) number of electron 560.0000037 magnetization augmentation part 34.6574118 magnetization free energy = -0.665783280097E+03 energy without entropy= -0.665783280097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8480 2 -38.6915 3 -38.8123 4 -38.8123 5 -37.6730 6 -39.5901 7 -38.7514 8 -38.7514 9 -43.2073 10 -43.2073 11 -44.0059 12 -44.0059 13 -45.0587 14 -44.2248 15 -43.4471 16 -43.4471 17 -98.0093 18 -98.0093 19 -97.8578 20 -97.8578 21 -99.3693 22 -99.3693 23 -98.8868 24 -98.8868 25 -97.4867 26 -96.8577 27 -96.7531 28 -96.7531 29 -98.2325 30 -98.3142 31 -96.5586 32 -96.5586 33 -77.8036 34 -77.8036 35 -77.6110 36 -77.6110 37 -77.6225 38 -77.6225 39 -77.3778 40 -77.3778 41 -77.4164 42 -77.4164 43 -77.3482 44 -77.3482 45 -77.8866 46 -77.8866 47 -77.3943 48 -77.3943 49 -76.9487 50 -79.8369 51 -78.8046 52 -78.8046 53 -77.0782 54 -77.0782 55 -78.9238 56 -78.9238 57 -78.8502 58 -78.8502 59 -78.5337 60 -78.6732 61 -78.6732 62 -78.8857 63 -78.8857 64 -78.9720 65 -78.9720 66 -79.0890 67 -79.0890 68 -78.9324 69 -78.9324 70 -78.3143 71 -78.3143 72 -78.9743 73 -78.9743 74 -78.2498 75 -78.2498 76 -80.4039 77 -76.5219 78 -79.6004 79 -79.6004 80 -77.5365 81 -77.5365 82 -79.7315 83 -79.7315 84 -79.2868 85 -79.2868 86 -78.4125 87 -41.0006 88 -41.0655 89 -42.8123 90 -43.7351 91 -41.7929 92 -41.7929 93 -42.1722 94 -42.1722 95 -40.7978 96 -40.7978 97 -41.0302 98 -41.0302 99 -42.6966 100 -42.6966 101 -41.6341 102 -41.6341 103 -42.4641 104 -42.4641 105 -41.5493 106 -41.5493 107 -42.1278 108 -42.1125 109 -43.3233 110 -44.4113 111 -40.5036 112 -40.4474 113 -41.9624 114 -41.9624 115 -43.3257 116 -43.3257 117 -41.3079 118 -41.3079 119 -41.6955 120 -41.6955 121 -43.2840 122 -43.2840 123 -42.9486 124 -42.9486 125 -42.9888 126 -42.9888 127 -42.3206 128 -42.3206 129 -42.4459 130 -42.3448 E-fermi : -2.8669 XC(G=0): -4.2099 alpha+bet : -3.3226 Fermi energy: -2.8669058256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3203 2.00000 2 -31.5889 2.00000 3 -31.5438 2.00000 4 -31.5434 2.00000 5 -31.5057 2.00000 6 -31.5054 2.00000 7 -31.4166 2.00000 8 -30.4217 2.00000 9 -27.8444 2.00000 10 -27.8290 2.00000 11 -27.2265 2.00000 12 -27.2204 2.00000 13 -26.4287 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162 -8.3271 2.00000 163 -8.2509 2.00000 164 -8.1611 2.00000 165 -8.0235 2.00000 166 -7.8767 2.00000 167 -7.8714 2.00000 168 -7.7926 2.00000 169 -7.6567 2.00000 170 -7.6209 2.00000 171 -7.5643 2.00000 172 -7.4498 2.00000 173 -7.4300 2.00000 174 -7.4007 2.00000 175 -7.3772 2.00000 176 -7.3289 2.00000 177 -7.3211 2.00000 178 -7.2582 2.00000 179 -7.1688 2.00000 180 -7.1593 2.00000 181 -7.1321 2.00000 182 -7.1176 2.00000 183 -7.0729 2.00000 184 -6.9753 2.00000 185 -6.8486 2.00000 186 -6.8174 2.00000 187 -6.7519 2.00000 188 -6.7401 2.00000 189 -6.6850 2.00000 190 -6.6585 2.00000 191 -6.6539 2.00000 192 -6.6139 2.00000 193 -6.5930 2.00000 194 -6.5023 2.00000 195 -6.4629 2.00000 196 -6.4515 2.00000 197 -6.3989 2.00000 198 -6.3868 2.00000 199 -6.3508 2.00000 200 -6.3472 2.00000 201 -6.3323 2.00000 202 -6.3016 2.00000 203 -6.2888 2.00000 204 -6.2607 2.00000 205 -6.2225 2.00000 206 -6.1759 2.00000 207 -6.1238 2.00000 208 -6.0914 2.00000 209 -6.0615 2.00000 210 -6.0435 2.00000 211 -6.0432 2.00000 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-0.091213 5.50162 13.24345 6.02036 0.058625 -0.015995 0.028921 5.50162 2.81215 6.02036 0.058625 0.015995 0.028921 1.45217 0.00000 7.96944 0.077029 0.000000 0.077176 3.03509 0.00000 3.65848 0.140960 0.000000 -0.012108 3.04577 5.00017 4.30031 0.019257 0.009518 0.025561 3.04577 11.05543 4.30031 0.019257 -0.009518 0.025561 8.81882 11.93088 5.14449 0.027890 -0.089602 -0.157119 8.81882 4.12472 5.14449 0.027890 0.089602 -0.157119 1.69212 3.57683 1.57699 0.028638 0.108453 0.042512 1.69212 12.47877 1.57699 0.028638 -0.108453 0.042512 1.08638 8.02780 1.42596 0.245109 0.000000 0.134439 5.63057 0.00000 1.39569 0.185827 0.000000 -0.015555 6.56125 11.97645 9.05820 -0.198499 -0.050225 -0.113918 6.56125 4.07915 9.05820 -0.198499 0.050225 -0.113918 8.48397 13.32158 7.94861 0.040317 0.215030 0.032538 8.48397 2.73402 7.94861 0.040317 -0.215030 0.032538 3.78320 10.92396 7.99169 0.305212 0.171095 -0.090273 3.78320 5.13164 7.99169 0.305212 -0.171095 -0.090273 9.57137 5.47732 2.10718 0.011015 -0.090840 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0.114241 -0.118381 4.10183 9.68465 8.75578 -0.014937 -0.000528 0.010673 4.10183 6.37095 8.75578 -0.014937 0.000528 0.010673 2.37317 11.30469 8.09088 -0.046010 -0.013774 0.040970 2.37317 4.75091 8.09088 -0.046010 0.013774 0.040970 8.65191 13.40828 6.45123 0.015753 0.085071 0.157465 8.65191 2.64732 6.45123 0.015753 -0.085071 0.157465 4.21509 10.75013 6.56703 -0.057176 -0.015056 0.243231 4.21509 5.30547 6.56703 -0.057176 0.015056 0.243231 0.64021 8.02780 9.49769 -0.134197 0.000000 0.271705 2.58431 8.02780 0.14061 -0.042072 0.000000 0.232626 7.31454 10.81307 5.88444 -0.026130 0.102965 0.037491 7.31454 5.24253 5.88444 -0.026130 -0.102965 0.037491 2.78067 14.24860 9.57895 0.047218 -0.344461 -0.083384 2.78067 1.80700 9.57895 0.047218 0.344461 -0.083384 6.47457 10.11770 9.78178 -0.026097 0.170122 0.065151 6.47457 5.93790 9.78178 -0.026097 -0.170122 0.065151 0.79570 10.96276 5.96964 -0.046290 -0.113904 -0.038893 0.79570 5.09284 5.96964 -0.046290 0.113904 -0.038893 3.37105 8.02780 2.58611 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13.90599 3.29843 0.044975 -0.038167 0.034367 5.39629 5.91085 1.08609 -0.012604 0.030613 -0.084744 5.39629 10.14475 1.08609 -0.012604 -0.030613 -0.084744 6.27945 6.47617 -0.03655 -0.122559 0.011265 0.076165 6.27945 9.57943 -0.03655 -0.122559 -0.011265 0.076165 1.21495 1.14977 1.06970 -0.126035 -0.157446 0.017181 1.21495 14.90583 1.06970 -0.126035 0.157446 0.017181 2.71759 1.54283 0.66439 0.032942 -0.038985 -0.013188 2.71759 14.51277 0.66439 0.032942 0.038985 -0.013188 7.48731 1.98878 3.94329 0.009790 -0.164719 0.041163 7.48731 14.06682 3.94329 0.009790 0.164719 0.041163 7.21646 3.21522 3.01674 0.042232 0.021520 0.113592 7.21646 12.84038 3.01674 0.042232 -0.021520 0.113592 5.42064 0.00000 5.59144 0.028053 0.000000 -0.077808 4.20742 0.00000 6.55944 -0.012391 0.000000 -0.032093 ----------------------------------------------------------------------------------- total drift: -0.066818 0.000000 -0.093689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1617500576 eV energy without entropy= -675.1617500576 energy(sigma->0) = -675.16175006 d Force = 0.1642810E-01[ 0.219E-03, 0.326E-01] d Energy = 0.1680465E-01-0.377E-03 d Force =-0.2356393E+02[-0.233E+02,-0.238E+02] d Ewald =-0.2356377E+02-0.160E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1011880E-01 (-0.1369147E+01) number of electron 560.0000071 magnetization augmentation part 34.6667032 magnetization free energy = -0.665793339482E+03 energy without entropy= -0.665793339482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2770645E-01 (-0.3164747E-01) number of electron 560.0000071 magnetization augmentation part 34.6644500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9107 0.9107 free energy = -0.665821045930E+03 energy without entropy= -0.665821045930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1522627E-02 (-0.7312165E-03) number of electron 560.0000071 magnetization augmentation part 34.6648506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 1.0593 1.7321 free energy = -0.665819523303E+03 energy without entropy= -0.665819523303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3918206E-03 (-0.5755141E-03) number of electron 560.0000071 magnetization augmentation part 34.6666048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3130 2.0334 0.9528 0.9528 free energy = -0.665819131482E+03 energy without entropy= -0.665819131482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1130476E-04 (-0.1002241E-03) number of electron 560.0000071 magnetization augmentation part 34.6659210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3359 1.0477 1.0477 0.8367 free energy = -0.665819120178E+03 energy without entropy= -0.665819120178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4284057E-04 (-0.2579102E-04) number of electron 560.0000071 magnetization augmentation part 34.6659210 magnetization free energy = -0.665819163018E+03 energy without entropy= -0.665819163018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8490 2 -38.6939 3 -38.8232 4 -38.8232 5 -37.6747 6 -39.5851 7 -38.7531 8 -38.7531 9 -43.2111 10 -43.2111 11 -43.9893 12 -43.9893 13 -45.0235 14 -44.2166 15 -43.4656 16 -43.4656 17 -98.0115 18 -98.0115 19 -97.8580 20 -97.8580 21 -99.3453 22 -99.3453 23 -98.8779 24 -98.8779 25 -97.4864 26 -96.8675 27 -96.7564 28 -96.7564 29 -98.2351 30 -98.3135 31 -96.5599 32 -96.5599 33 -77.8266 34 -77.8266 35 -77.6009 36 -77.6009 37 -77.6384 38 -77.6384 39 -77.3903 40 -77.3903 41 -77.4010 42 -77.4010 43 -77.3382 44 -77.3382 45 -77.8821 46 -77.8821 47 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-42.3292 129 -42.4554 130 -42.3733 E-fermi : -2.9772 XC(G=0): -4.2183 alpha+bet : -3.3226 Fermi energy: -2.9771878929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.3156 2.00000 2 -31.5895 2.00000 3 -31.5544 2.00000 4 -31.5539 2.00000 5 -31.5074 2.00000 6 -31.5072 2.00000 7 -31.4188 2.00000 8 -30.4231 2.00000 9 -27.8424 2.00000 10 -27.8272 2.00000 11 -27.2257 2.00000 12 -27.2196 2.00000 13 -26.4275 2.00000 14 -26.4273 2.00000 15 -26.1909 2.00000 16 -26.1897 2.00000 17 -24.9348 2.00000 18 -24.4547 2.00000 19 -24.4357 2.00000 20 -24.3799 2.00000 21 -24.1066 2.00000 22 -24.1008 2.00000 23 -23.9138 2.00000 24 -23.9117 2.00000 25 -23.7995 2.00000 26 -23.7585 2.00000 27 -23.7383 2.00000 28 -23.6803 2.00000 29 -23.5110 2.00000 30 -23.4999 2.00000 31 -23.4235 2.00000 32 -23.4200 2.00000 33 -23.3527 2.00000 34 -23.3503 2.00000 35 -23.2921 2.00000 36 -23.2717 2.00000 37 -23.2018 2.00000 38 -23.1969 2.00000 39 -23.1905 2.00000 40 -23.1579 2.00000 41 -23.0410 2.00000 42 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-.775E+02 0.155E-10 0.758E+02 -.796E-12 0.472E-12 -.753E-11 0.775E+02 0.000E+00 -.764E+02 0.424E-01 0.277E-12 0.538E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.02388 8.02780 3.95992 -0.025830 0.000000 -0.011829 4.64894 8.02780 6.50725 -0.025706 0.000000 -0.090302 5.49915 13.24571 6.02229 0.059604 -0.019080 0.028779 5.49915 2.80989 6.02229 0.059604 0.019080 0.028779 1.45716 0.00000 7.98318 0.070334 0.000000 0.067970 3.03255 0.00000 3.65985 0.143261 0.000000 -0.028483 3.04726 4.99201 4.29610 0.011889 0.023791 0.033576 3.04726 11.06359 4.29610 0.011889 -0.023791 0.033576 8.81554 11.92693 5.14696 0.033340 -0.075943 -0.142183 8.81554 4.12867 5.14696 0.033340 0.075943 -0.142183 1.69190 3.57457 1.57782 0.057222 0.123503 0.007155 1.69190 12.48103 1.57782 0.057222 -0.123503 0.007155 1.10085 8.02780 1.44189 0.227337 0.000000 0.146867 5.63229 0.00000 1.39818 0.168342 0.000000 -0.027233 6.56037 11.97398 9.05763 -0.175399 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0.028903 0.066400 -0.015566 8.46023 11.86969 8.37142 0.057108 -0.132660 0.045607 8.46023 4.18591 8.37142 0.057108 0.132660 0.045607 7.07265 13.78035 8.28184 -0.123497 0.022245 0.057596 7.07265 2.27525 8.28184 -0.123497 -0.022245 0.057596 9.48810 14.09354 8.64875 -0.027491 -0.061105 -0.055977 9.48810 1.96206 8.64875 -0.027491 0.061105 -0.055977 4.09742 9.68615 8.75562 -0.007058 0.004877 0.009241 4.09742 6.36945 8.75562 -0.007058 -0.004877 0.009241 2.37125 11.30886 8.09258 -0.023695 -0.002831 0.027923 2.37125 4.74674 8.09258 -0.023695 0.002831 0.027923 8.65187 13.40734 6.45338 0.002127 0.075717 0.126997 8.65187 2.64826 6.45338 0.002127 -0.075717 0.126997 4.21173 10.74979 6.56932 -0.034399 0.001575 0.131122 4.21173 5.30581 6.56932 -0.034399 -0.001575 0.131122 0.63257 8.02780 9.49568 -0.146418 0.000000 0.195549 2.58147 8.02780 0.13793 0.007218 0.000000 0.028923 7.31380 10.80818 5.88730 -0.042208 0.113733 0.027183 7.31380 5.24742 5.88730 -0.042208 -0.113733 0.027183 2.78127 14.24062 9.57536 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0.00000 -0.48833 0.043828 0.000000 -0.028850 5.86715 0.00000 9.33486 0.036502 0.000000 0.091599 4.56176 0.00000 10.15893 -0.010090 0.000000 0.026008 1.67839 2.51523 4.26015 -0.038296 -0.066320 -0.011730 1.67839 13.54037 4.26015 -0.038296 0.066320 -0.011730 0.42765 2.14769 3.29219 0.038579 0.026835 0.044842 0.42765 13.90791 3.29219 0.038579 -0.026835 0.044842 5.39171 5.90793 1.08520 -0.012144 0.016061 -0.061286 5.39171 10.14767 1.08520 -0.012144 -0.016061 -0.061286 6.27104 6.48497 -0.03329 -0.067129 0.019054 0.063299 6.27104 9.57063 -0.03329 -0.067129 -0.019054 0.063299 1.21585 1.14796 1.06501 -0.101974 -0.145542 0.008526 1.21585 14.90764 1.06501 -0.101974 0.145542 0.008526 2.72315 1.53964 0.66970 0.050635 -0.043132 -0.010837 2.72315 14.51596 0.66970 0.050635 0.043132 -0.010837 7.48716 1.98868 3.94469 0.028880 -0.099423 0.035626 7.48716 14.06692 3.94469 0.028880 0.099423 0.035626 7.22174 3.21405 3.01596 0.014537 0.041327 0.073561 7.22174 12.84155 3.01596 0.014537 -0.041327 0.073561 5.42079 0.00000 5.58755 0.024200 0.000000 -0.081563 4.20191 0.00000 6.54803 -0.092053 0.000000 -0.035582 ----------------------------------------------------------------------------------- total drift: 0.006696 0.000000 0.005687 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1984176310 eV energy without entropy= -675.1984176310 energy(sigma->0) = -675.19841763 d Force = 0.3586036E-01[ 0.300E-01, 0.417E-01] d Energy = 0.3666757E-01-0.807E-03 d Force =-0.2045097E+02[-0.203E+02,-0.206E+02] d Ewald =-0.2045102E+02 0.458E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036668 1 .order -0.035860 -0.041700 -0.030021 (g-gl).g = 0.172E+00 g.g = 0.194E+00 gl.gl = 0.138E+00 g(Force) = 0.194E+00 g(Stress)= 0.000E+00 ortho = 0.524E-03 gamma = 1.25159 trial = 0.21453 opt step = 0.49605 (harmonic = 0.76602) maximal distance =0.03681815 next E = -675.219940 (d E = -0.05819) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1502730E-01 (-0.2355918E+01) number of electron 560.0000099 magnetization augmentation part 34.6778217 magnetization free energy = -0.665804092878E+03 energy without entropy= -0.665804092878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4765615E-01 (-0.5440167E-01) number of electron 560.0000099 magnetization augmentation part 34.6756523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 0.9131 free energy = -0.665851749030E+03 energy without entropy= -0.665851749030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2702968E-02 (-0.1256921E-02) number of electron 560.0000099 magnetization augmentation part 34.6754595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 1.0591 1.7336 free energy = -0.665849046062E+03 energy without entropy= -0.665849046062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7396941E-03 (-0.1003957E-02) number of electron 560.0000099 magnetization augmentation part 34.6774038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 2.0308 0.9542 0.9542 free energy = -0.665848306368E+03 energy without entropy= -0.665848306368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4521560E-04 (-0.1735076E-03) number of electron 560.0000099 magnetization augmentation part 34.6765229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3289 1.0504 1.0504 0.8383 free energy = -0.665848261152E+03 energy without entropy= -0.665848261152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4903727E-04 (-0.4484561E-04) number of electron 560.0000099 magnetization augmentation part 34.6765229 magnetization free energy = -0.665848310189E+03 energy without entropy= -0.665848310189E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251806 Edisp (eV): -9.38034 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 101440.64326100107.24954************ 0.00000 -0.00000 585.07379 Hartree110315.20480109720.94607-99745.24754 -0.00000 -0.00000 395.32716 E(xc) -2504.20813 -2508.11299 -2505.33399 -0.00000 -0.00000 2.40783 Local ************************205630.58575 -0.00000 -0.00000 -942.18252 n-local -665.25497 -680.74153 -682.42239 -0.00000 0.00000 -6.03957 augment 149.09576 163.97762 159.53976 -0.00000 -0.00000 -1.48728 Kinetic 10115.05355 10341.18340 10245.52047 -0.00000 -0.00000 -35.36085 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.61048 -9.98135 -8.41374 0.00000 -0.00000 0.74084 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3.28401 0.033814 -0.016120 0.059486 5.38569 5.90409 1.08404 -0.009770 -0.002036 -0.031998 5.38569 10.15151 1.08404 -0.009770 0.002036 -0.031998 6.26001 6.49652 -0.02902 0.000515 0.029247 0.048106 6.26001 9.55908 -0.02902 0.000515 -0.029247 0.048106 1.21703 1.14558 1.05885 -0.067512 -0.127396 -0.004054 1.21703 14.91002 1.05885 -0.067512 0.127396 -0.004054 2.73045 1.53546 0.67668 0.074345 -0.048594 -0.007171 2.73045 14.52014 0.67668 0.074345 0.048594 -0.007171 7.48696 1.98856 3.94652 0.054821 -0.014151 0.028326 7.48696 14.06704 3.94652 0.054821 0.014151 0.028326 7.22868 3.21252 3.01493 -0.021575 0.066992 0.021067 7.22868 12.84308 3.01493 -0.021575 -0.066992 0.021067 5.42098 0.00000 5.58245 0.018771 0.000000 -0.084600 4.19467 0.00000 6.53305 -0.191787 0.000000 -0.039273 ----------------------------------------------------------------------------------- total drift: 0.034154 0.000000 0.067371 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2286453804 eV energy without entropy= -675.2286453804 energy(sigma->0) = -675.22864538 d Force = 0.2900789E-01[ 0.186E-01, 0.394E-01] d Energy = 0.3022775E-01-0.122E-02 d Force =-0.2644010E+02[-0.262E+02,-0.267E+02] d Ewald =-0.2644014E+02 0.390E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1852443E+00 (-0.9423266E+01) number of electron 560.0000067 magnetization augmentation part 34.7007455 magnetization free energy = -0.665663016885E+03 energy without entropy= -0.665663016885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1928516E+00 (-0.2195418E+00) number of electron 560.0000067 magnetization augmentation part 34.7022091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9160 0.9160 free energy = -0.665855868487E+03 energy without entropy= -0.665855868487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1113529E-01 (-0.5165320E-02) number of electron 560.0000067 magnetization augmentation part 34.6958669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 1.0660 1.6984 free energy = -0.665844733192E+03 energy without entropy= -0.665844733192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3262148E-02 (-0.4022048E-02) number of electron 560.0000067 magnetization augmentation part 34.6963914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3006 1.9942 0.9537 0.9537 free energy = -0.665841471044E+03 energy without entropy= -0.665841471044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2709186E-03 (-0.6764840E-03) number of electron 560.0000067 magnetization augmentation part 34.6951143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 2.2958 1.0520 1.0520 0.8499 free energy = -0.665841200125E+03 energy without entropy= -0.665841200125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1424777E-03 (-0.1908667E-03) number of electron 560.0000067 magnetization augmentation part 34.6939367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 2.4148 1.0931 1.0931 0.9872 0.9872 free energy = -0.665841342603E+03 energy without entropy= -0.665841342603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.4563531E-04 (-0.1433497E-04) number of electron 560.0000067 magnetization augmentation part 34.6939367 magnetization free energy = -0.665841388238E+03 energy without entropy= -0.665841388238E+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 = -675.2242864328 eV energy without entropy= -675.2242864328 energy(sigma->0) = -675.22428643 d Force =-0.4905766E-02[-0.471E-01, 0.372E-01] d Energy =-0.4358948E-02-0.547E-03 d Force =-0.5152807E+02[-0.506E+02,-0.524E+02] d Ewald =-0.5152758E+02-0.490E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4078231E-01 (-0.2931017E+01) number of electron 560.0000098 magnetization augmentation part 34.6862342 magnetization free energy = -0.665800560291E+03 energy without entropy= -0.665800560291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5994262E-01 (-0.6846005E-01) number of electron 560.0000098 magnetization augmentation part 34.6946028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 0.8843 free energy = -0.665860502913E+03 energy without entropy= -0.665860502913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3411937E-02 (-0.1559904E-02) number of electron 560.0000098 magnetization augmentation part 34.6880664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 1.0668 1.7090 free energy = -0.665857090976E+03 energy without entropy= -0.665857090976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8647764E-03 (-0.1310209E-02) number of electron 560.0000098 magnetization augmentation part 34.6819405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 2.0547 0.9671 0.9671 free energy = -0.665856226199E+03 energy without entropy= -0.665856226199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6448257E-04 (-0.2341797E-03) number of electron 560.0000098 magnetization augmentation part 34.6835602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 2.3959 1.0401 1.0401 0.8402 free energy = -0.665856161717E+03 energy without entropy= -0.665856161717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4696537E-04 (-0.4741861E-04) number of electron 560.0000098 magnetization augmentation part 34.6835602 magnetization free energy = -0.665856208682E+03 energy without entropy= -0.665856208682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8523 2 -38.6987 3 -38.8600 4 -38.8600 5 -37.6963 6 -39.5811 7 -38.7601 8 -38.7601 9 -43.2218 10 -43.2218 11 -43.9460 12 -43.9460 13 -44.9240 14 -44.1988 15 -43.5092 16 -43.5092 17 -98.0204 18 -98.0204 19 -97.8579 20 -97.8579 21 -99.2822 22 -99.2822 23 -98.8600 24 -98.8600 25 -97.4853 26 -96.8857 27 -96.7728 28 -96.7728 29 -98.2476 30 -98.3137 31 -96.5666 32 -96.5666 33 -77.8821 34 -77.8821 35 -77.5707 36 -77.5707 37 -77.6785 38 -77.6785 39 -77.4294 40 -77.4294 41 -77.3590 42 -77.3590 43 -77.3057 44 -77.3057 45 -77.8798 46 -77.8798 47 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-0.026546 5.42115 0.00000 5.57795 0.012966 0.000000 -0.082564 4.18828 0.00000 6.51981 -0.282014 0.000000 -0.045623 ----------------------------------------------------------------------------------- total drift: 0.084046 0.000000 0.067028 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2375971660 eV energy without entropy= -675.2375971660 energy(sigma->0) = -675.23759717 d Force = 0.1229954E-01[-0.167E-02, 0.263E-01] d Energy = 0.1331073E-01-0.101E-02 d Force = 0.2854051E+02[ 0.288E+02, 0.283E+02] d Ewald = 0.2854038E+02 0.124E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5921590E-02 (-0.1464373E+01) number of electron 560.0000077 magnetization augmentation part 34.6824668 magnetization free energy = -0.665862083307E+03 energy without entropy= -0.665862083307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2995069E-01 (-0.3345249E-01) number of electron 560.0000077 magnetization augmentation part 34.6835134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 0.9231 free energy = -0.665892033992E+03 energy without entropy= -0.665892033992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1683337E-02 (-0.7383658E-03) number of electron 560.0000077 magnetization augmentation part 34.6829392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 1.0374 1.7560 free energy = -0.665890350654E+03 energy without entropy= -0.665890350654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3885649E-03 (-0.5941573E-03) number of electron 560.0000077 magnetization augmentation part 34.6825469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 1.9856 0.9626 0.9626 free energy = -0.665889962089E+03 energy without entropy= -0.665889962089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4284202E-04 (-0.1054371E-03) number of electron 560.0000077 magnetization augmentation part 34.6826902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 2.3181 1.0411 1.0411 0.8383 free energy = -0.665889919247E+03 energy without entropy= -0.665889919247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1684156E-04 (-0.2685734E-04) number of electron 560.0000077 magnetization augmentation part 34.6826902 magnetization free energy = -0.665889936089E+03 energy without entropy= -0.665889936089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8540 2 -38.7008 3 -38.8537 4 -38.8537 5 -37.6830 6 -39.5677 7 -38.7634 8 -38.7634 9 -43.2136 10 -43.2136 11 -43.9515 12 -43.9515 13 -44.9355 14 -44.1867 15 -43.5070 16 -43.5070 17 -98.0090 18 -98.0090 19 -97.8588 20 -97.8588 21 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1.04840 0.016228 -0.048182 -0.048032 1.21873 14.91489 1.04840 0.016228 0.048182 -0.048032 2.74340 1.52803 0.68835 0.033973 -0.027033 -0.009403 2.74340 14.52757 0.68835 0.033973 0.027033 -0.009403 7.48724 1.98882 3.94977 0.078303 0.059130 0.023810 7.48724 14.06678 3.94977 0.078303 -0.059130 0.023810 7.23990 3.21064 3.01300 -0.045235 0.082910 -0.001187 7.23990 12.84496 3.01300 -0.045235 -0.082910 -0.001187 5.42140 0.00000 5.57324 0.003868 0.000000 -0.042820 4.18031 0.00000 6.50755 -0.168842 0.000000 -0.043161 ----------------------------------------------------------------------------------- total drift: 0.119931 0.000000 0.071696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2723202893 eV energy without entropy= -675.2723202893 energy(sigma->0) = -675.27232029 d Force = 0.3506907E-01[ 0.288E-01, 0.413E-01] d Energy = 0.3472312E-01 0.346E-03 d Force =-0.6134421E+01[-0.598E+01,-0.629E+01] d Ewald =-0.6134357E+01-0.648E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034723 1 .order -0.035069 -0.041347 -0.028792 (g-gl).g = 0.265E+00 g.g = 0.246E+00 gl.gl = 0.194E+00 g(Force) = 0.246E+00 g(Stress)= 0.000E+00 ortho = 0.530E-02 gamma = 1.36996 trial = 0.16323 opt step = 0.53756 (harmonic = 0.53756) maximal distance =0.05902649 next E = -675.305680 (d E = -0.06808) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1123828E+00 (-0.7713692E+01) number of electron 560.0000020 magnetization augmentation part 34.6794506 magnetization free energy = -0.665777536486E+03 energy without entropy= -0.665777536486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1612411E+00 (-0.1795569E+00) number of electron 560.0000020 magnetization augmentation part 34.6870862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 0.9265 free energy = -0.665938777573E+03 energy without entropy= -0.665938777573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8794103E-02 (-0.3971487E-02) number of electron 560.0000020 magnetization augmentation part 34.6801225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 1.0354 1.7510 free energy = -0.665929983470E+03 energy without entropy= -0.665929983470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2142682E-02 (-0.3104067E-02) number of electron 560.0000020 magnetization augmentation part 34.6761450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 1.9743 0.9629 0.9629 free energy = -0.665927840788E+03 energy without entropy= -0.665927840788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2244580E-03 (-0.5478757E-03) number of electron 560.0000020 magnetization augmentation part 34.6771322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 2.3003 1.0381 1.0381 0.8383 free energy = -0.665927616330E+03 energy without entropy= -0.665927616330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1054093E-03 (-0.1257205E-03) number of electron 560.0000020 magnetization augmentation part 34.6769300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.3898 1.0881 1.0881 0.9704 0.9704 free energy = -0.665927721739E+03 energy without entropy= -0.665927721739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1202832E-04 (-0.8535986E-05) number of electron 560.0000020 magnetization augmentation part 34.6769300 magnetization free energy = -0.665927733768E+03 energy without entropy= -0.665927733768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8604 2 -38.7114 3 -38.8414 4 -38.8414 5 -37.6536 6 -39.5332 7 -38.7712 8 -38.7712 9 -43.1926 10 -43.1926 11 -43.9570 12 -43.9570 13 -44.9453 14 -44.1530 15 -43.5041 16 -43.5041 17 -97.9812 18 -97.9812 19 -97.8668 20 -97.8668 21 -99.2800 22 -99.2800 23 -98.8539 24 -98.8539 25 -97.5165 26 -96.9154 27 -96.7543 28 -96.7543 29 -98.2096 30 -98.3040 31 -96.5781 32 -96.5781 33 -77.9057 34 -77.9057 35 -77.5668 36 -77.5668 37 -77.6479 38 -77.6479 39 -77.3450 40 -77.3450 41 -77.3970 42 -77.3970 43 -77.3212 44 -77.3212 45 -77.8543 46 -77.8543 47 -77.4226 48 -77.4226 49 -76.9678 50 -79.8402 51 -78.8090 52 -78.8090 53 -77.1104 54 -77.1104 55 -78.9712 56 -78.9712 57 -78.8152 58 -78.8152 59 -78.7515 60 -78.6662 61 -78.6662 62 -78.8199 63 -78.8199 64 -78.9089 65 -78.9089 66 -78.9578 67 -78.9578 68 -78.9109 69 -78.9109 70 -78.2598 71 -78.2598 72 -78.8996 73 -78.8996 74 -78.2219 75 -78.2219 76 -80.3295 77 -76.6118 78 -79.5445 79 -79.5445 80 -77.6231 81 -77.6231 82 -79.5905 83 -79.5905 84 -79.2568 85 -79.2568 86 -78.4297 87 -40.9122 88 -40.9468 89 -42.9311 90 -43.7060 91 -41.7667 92 -41.7667 93 -42.1147 94 -42.1147 95 -40.9968 96 -40.9968 97 -41.0826 98 -41.0826 99 -42.7199 100 -42.7199 101 -41.6875 102 -41.6875 103 -42.4947 104 -42.4947 105 -41.4687 106 -41.4687 107 -42.4235 108 -42.1553 109 -43.0247 110 -44.2837 111 -40.6425 112 -40.5931 113 -41.9077 114 -41.9077 115 -43.2823 116 -43.2823 117 -41.4273 118 -41.4273 119 -41.7802 120 -41.7802 121 -43.0651 122 -43.0651 123 -42.7955 124 -42.7955 125 -42.8866 126 -42.8866 127 -42.3078 128 -42.3078 129 -42.4117 130 -42.3236 E-fermi : -2.9656 XC(G=0): -4.1994 alpha+bet : -3.3226 Fermi energy: -2.9655658586 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2661 2.00000 2 -31.5992 2.00000 3 -31.5730 2.00000 4 -31.5724 2.00000 5 -31.5251 2.00000 6 -31.5249 2.00000 7 -31.4360 2.00000 8 -30.4003 2.00000 9 -27.8228 2.00000 10 -27.8068 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3129208569 eV energy without entropy= -675.3129208569 energy(sigma->0) = -675.31292086 d Force = 0.3844615E-01[ 0.109E-01, 0.660E-01] d Energy = 0.4060057E-01-0.215E-02 d Force =-0.1292963E+02[-0.121E+02,-0.137E+02] d Ewald =-0.1292822E+02-0.141E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9887825E-02 (-0.2086752E+01) number of electron 560.0000008 magnetization augmentation part 34.6667681 magnetization free energy = -0.665937609564E+03 energy without entropy= -0.665937609564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4400054E-01 (-0.4893422E-01) number of electron 560.0000008 magnetization augmentation part 34.6730558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8750 0.8750 free energy = -0.665981610103E+03 energy without entropy= -0.665981610103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2199416E-02 (-0.1084225E-02) number of electron 560.0000008 magnetization augmentation part 34.6698763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 1.0877 1.6920 free energy = -0.665979410687E+03 energy without entropy= -0.665979410687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5747143E-03 (-0.8613577E-03) number of electron 560.0000008 magnetization augmentation part 34.6668698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 1.9548 0.9771 0.9771 free energy = -0.665978835972E+03 energy without entropy= -0.665978835972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4949047E-04 (-0.1574714E-03) number of electron 560.0000008 magnetization augmentation part 34.6678797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.4198 1.0409 1.0409 0.8206 free energy = -0.665978786482E+03 energy without entropy= -0.665978786482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5784573E-04 (-0.4434374E-04) number of electron 560.0000008 magnetization augmentation part 34.6678797 magnetization free energy = -0.665978844327E+03 energy without entropy= -0.665978844327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.7286 3 -38.8365 4 -38.8365 5 -37.6379 6 -39.5151 7 -38.7761 8 -38.7761 9 -43.1955 10 -43.1955 11 -43.9410 12 -43.9410 13 -44.9269 14 -44.1371 15 -43.4910 16 -43.4910 17 -97.9698 18 -97.9698 19 -97.8883 20 -97.8883 21 -99.2808 22 -99.2808 23 -98.8572 24 -98.8572 25 -97.5585 26 -96.9345 27 -96.7443 28 -96.7443 29 -98.1920 30 -98.2640 31 -96.5864 32 -96.5864 33 -77.9126 34 -77.9126 35 -77.5780 36 -77.5780 37 -77.6293 38 -77.6293 39 -77.3336 40 -77.3336 41 -77.4254 42 -77.4254 43 -77.3595 44 -77.3595 45 -77.8286 46 -77.8286 47 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----------------------------------------------------------------------------------------------- -.681E+02 0.576E-10 0.660E+02 -.114E-11 -.181E-12 0.512E-12 0.683E+02 0.000E+00 -.661E+02 0.901E-02 0.421E-11 0.174E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.02165 8.02780 3.96945 -0.045819 0.000000 -0.036986 4.60228 8.02780 6.51566 -0.005561 0.000000 -0.097150 5.48427 13.26073 6.03761 0.062870 -0.019990 0.037981 5.48427 2.79487 6.03761 0.062870 0.019990 0.037981 1.49585 0.00000 8.08323 0.021857 0.000000 -0.012857 3.02121 0.00000 3.66621 0.158962 0.000000 -0.124624 3.05824 4.93564 4.26941 -0.015429 0.056687 0.145667 3.05824 11.11996 4.26941 -0.015429 -0.056687 0.145667 8.79455 11.89713 5.16020 0.055290 0.081406 -0.044050 8.79455 4.15847 5.16020 0.055290 -0.081406 -0.044050 1.69683 3.56587 1.57876 0.149267 0.098738 -0.202992 1.69683 12.48973 1.57876 0.149267 -0.098738 -0.202992 1.21451 8.02780 1.56378 0.256987 0.000000 0.069650 5.64957 0.00000 1.41394 0.055135 0.000000 -0.006464 6.54951 11.95405 9.04700 0.009029 -0.017350 -0.113475 6.54951 4.10155 9.04700 0.009029 0.017350 -0.113475 8.47864 13.30945 7.95965 0.076134 0.079290 0.025953 8.47864 2.74615 7.95965 0.076134 -0.079290 0.025953 3.76517 10.93753 7.99632 0.065361 -0.039974 -0.073412 3.76517 5.11807 7.99632 0.065361 0.039974 -0.073412 9.58660 5.48709 2.11247 -0.027596 -0.096206 0.121165 9.58660 10.56851 2.11247 -0.027596 0.096206 0.121165 4.67814 2.82329 2.01779 0.078911 -0.185055 0.068867 4.67814 13.23231 2.01779 0.078911 0.185055 0.068867 1.45456 8.02780 4.89773 -0.026364 0.000000 0.034293 7.71231 8.02780 7.21515 -0.068306 0.000000 0.105953 2.43746 14.04193 5.82554 -0.032046 -0.028279 0.065563 2.43746 2.01367 5.82554 -0.032046 0.028279 0.065563 6.41247 0.00000 3.64219 0.130224 0.000000 0.106436 0.02291 0.00000 2.30721 0.079663 0.000000 -0.117894 5.68476 6.16162 3.60256 -0.058739 0.005019 0.028964 5.68476 9.89398 3.60256 -0.058739 -0.005019 0.028964 4.64701 12.06415 8.56266 0.043037 0.075017 0.059031 4.64701 3.99145 8.56266 0.043037 -0.075017 0.059031 8.46173 11.85106 8.37495 -0.189658 0.072738 0.058915 8.46173 4.20454 8.37495 -0.189658 -0.072738 0.058915 7.06485 13.78414 8.29016 0.133494 -0.267038 0.092467 7.06485 2.27146 8.29016 0.133494 0.267038 0.092467 9.49803 14.06676 8.65199 -0.087847 0.015783 0.053517 9.49803 1.98884 8.65199 -0.087847 -0.015783 0.053517 4.06657 9.69539 8.75670 0.062779 -0.138467 0.145114 4.06657 6.36021 8.75670 0.062779 0.138467 0.145114 2.36095 11.33882 8.10396 -0.021292 0.006125 0.004481 2.36095 4.71678 8.10396 -0.021292 -0.006125 0.004481 8.64990 13.40251 6.46785 -0.070656 -0.077544 -0.145740 8.64990 2.65309 6.46785 -0.070656 0.077544 -0.145740 4.18819 10.74878 6.57743 -0.043545 0.051995 -0.066895 4.18819 5.30682 6.57743 -0.043545 -0.051995 -0.066895 0.57465 8.02780 9.47982 0.108975 0.000000 -0.083320 2.56948 8.02780 0.10451 0.061971 0.000000 0.203070 7.30354 10.77789 5.90705 -0.081942 0.013533 0.007786 7.30354 5.27771 5.90705 -0.081942 -0.013533 0.007786 2.79116 14.18376 9.55087 -0.027237 0.051924 0.135686 2.79116 1.87184 9.55087 -0.027237 -0.051924 0.135686 6.45391 10.09953 9.78728 -0.137220 -0.085258 -0.061582 6.45391 5.95607 9.78728 -0.137220 0.085258 -0.061582 0.80423 10.97001 5.96986 0.037062 0.075637 0.045629 0.80423 5.08559 5.96986 0.037062 -0.075637 0.045629 3.28039 8.02780 2.59846 -0.135975 0.000000 0.013648 3.68068 3.80843 1.49751 -0.155709 -0.007906 -0.032742 3.68068 12.24717 1.49751 -0.155709 0.007906 -0.032742 9.33220 4.26707 1.30237 0.008974 -0.176815 0.085140 9.33220 11.78853 1.30237 0.008974 0.176815 0.085140 1.50094 5.60494 2.15767 0.243777 -0.029385 0.094271 1.50094 10.45066 2.15767 0.243777 0.029385 0.094271 9.13567 6.74027 1.45795 -0.028550 0.165717 0.120262 9.13567 9.31533 1.45795 -0.028550 -0.165717 0.120262 4.37132 1.48436 1.27561 -0.012391 -0.117503 -0.062245 4.37132 14.57124 1.27561 -0.012391 0.117503 -0.062245 6.04995 3.20140 1.70315 0.078731 0.015217 -0.013247 6.04995 12.85420 1.70315 0.078731 -0.015217 -0.013247 9.03909 5.39310 3.48513 -0.001146 0.008225 -0.272752 9.03909 10.66250 3.48513 -0.001146 -0.008225 -0.272752 4.42468 2.57527 3.44748 0.029934 0.103606 -0.054292 4.42468 13.48033 3.44748 0.029934 -0.103606 -0.054292 7.34518 0.00000 0.41140 0.171713 0.000000 -0.015886 5.52661 0.00000 10.23175 0.079996 0.000000 -0.025975 1.20219 2.74479 3.35117 -0.089007 0.104487 0.122733 1.20219 13.31081 3.35117 -0.089007 -0.104487 0.122733 5.28935 6.32710 0.20910 0.001081 0.061188 -0.000342 5.28935 9.72850 0.20910 0.001081 -0.061188 -0.000342 1.80877 1.80450 0.58548 -0.002804 -0.006034 0.002561 1.80877 14.25110 0.58548 -0.002804 0.006034 0.002561 7.73919 2.93298 3.83868 0.007597 0.022613 -0.013699 7.73919 13.12262 3.83868 0.007597 -0.022613 -0.013699 5.13359 0.00000 6.49824 -0.133841 0.000000 -0.074180 1.54913 8.02780 9.55911 -0.188353 0.000000 -0.054290 0.39514 8.02780 8.51988 -0.012910 0.000000 0.170275 3.39962 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4.26418 8.02780 2.71572 -0.260700 0.000000 -0.206120 8.20706 0.00000 0.94557 -0.280063 0.000000 -0.049186 7.56278 0.00000 -0.53346 -0.031594 0.000000 0.019606 5.83217 0.00000 9.30623 0.016974 0.000000 0.042364 4.55512 0.00000 10.18128 -0.131598 0.000000 -0.045162 1.69074 2.47876 4.23676 -0.067532 -0.074384 -0.028717 1.69074 13.57684 4.23676 -0.067532 0.074384 -0.028717 0.43772 2.13491 3.25101 0.058336 0.038906 0.087449 0.43772 13.92069 3.25101 0.058336 -0.038906 0.087449 5.35838 5.88548 1.07948 -0.019541 -0.020071 -0.009942 5.35838 10.17012 1.07948 -0.019541 0.020071 -0.009942 6.21187 6.54978 -0.00785 -0.082800 0.004261 0.056717 6.21187 9.50582 -0.00785 -0.082800 -0.004261 0.056717 1.22264 1.13201 1.02933 0.123707 0.089715 -0.102865 1.22264 14.92359 1.02933 0.123707 -0.089715 -0.102865 2.76526 1.51520 0.70752 -0.179962 0.068600 -0.042611 2.76526 14.54040 0.70752 -0.179962 -0.068600 -0.042611 7.48978 1.99080 3.95583 0.060869 -0.023972 0.038637 7.48978 14.06480 3.95583 0.060869 0.023972 0.038637 7.25761 3.20960 3.01003 -0.002462 0.040382 0.108890 7.25761 12.84600 3.01003 -0.002462 -0.040382 0.108890 5.42207 0.00000 5.55721 -0.028757 0.000000 0.074458 4.15318 0.00000 6.46385 0.123062 0.000000 -0.026185 ----------------------------------------------------------------------------------- total drift: 0.167390 0.000000 0.053510 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3686298569 eV energy without entropy= -675.3686298569 energy(sigma->0) = -675.36862986 d Force = 0.5507766E-01[ 0.445E-01, 0.656E-01] d Energy = 0.5570900E-01-0.631E-03 d Force = 0.5808741E+01[ 0.604E+01, 0.558E+01] d Ewald = 0.5809210E+01-0.469E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055709 1 .order -0.055078 -0.065623 -0.044532 (g-gl).g = 0.209E+00 g.g = 0.251E+00 gl.gl = 0.246E+00 g(Force) = 0.251E+00 g(Stress)= 0.000E+00 ortho = 0.290E-01 gamma = 0.85025 trial = 0.23810 opt step = 0.58660 (harmonic = 0.74080) maximal distance =0.05790894 next E = -675.403200 (d E = -0.09028) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5091720E-01 (-0.4470611E+01) number of electron 560.0000005 magnetization augmentation part 34.6527761 magnetization free energy = -0.665927869277E+03 energy without entropy= -0.665927869277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9507204E-01 (-0.1056652E+00) number of electron 560.0000006 magnetization augmentation part 34.6633453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8748 0.8748 free energy = -0.666022941317E+03 energy without entropy= -0.666022941317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4749619E-02 (-0.2326930E-02) number of electron 560.0000006 magnetization augmentation part 34.6569749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 1.0879 1.6848 free energy = -0.666018191698E+03 energy without entropy= -0.666018191698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1263645E-02 (-0.1807722E-02) number of electron 560.0000005 magnetization augmentation part 34.6516567 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 1.9493 0.9875 0.9875 free energy = -0.666016928052E+03 energy without entropy= -0.666016928052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1198007E-03 (-0.3357770E-03) number of electron 560.0000006 magnetization augmentation part 34.6532711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 2.4206 1.0409 1.0409 0.8217 free energy = -0.666016808252E+03 energy without entropy= -0.666016808252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1035297E-03 (-0.8486524E-04) number of electron 560.0000006 magnetization augmentation part 34.6533631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 2.4867 0.9689 0.9689 1.0664 1.0664 free energy = -0.666016911781E+03 energy without entropy= -0.666016911781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2969977E-04 (-0.8098893E-05) number of electron 560.0000006 magnetization augmentation part 34.6533631 magnetization free energy = -0.666016941481E+03 energy without entropy= -0.666016941481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9074 2 -38.7567 3 -38.8315 4 -38.8315 5 -37.6187 6 -39.4910 7 -38.7854 8 -38.7854 9 -43.2033 10 -43.2033 11 -43.9169 12 -43.9169 13 -44.8930 14 -44.1160 15 -43.4741 16 -43.4741 17 -97.9564 18 -97.9564 19 -97.9216 20 -97.9216 21 -99.2783 22 -99.2783 23 -98.8624 24 -98.8624 25 -97.6245 26 -96.9660 27 -96.7321 28 -96.7321 29 -98.1682 30 -98.2068 31 -96.6004 32 -96.6004 33 -77.9228 34 -77.9228 35 -77.5953 36 -77.5953 37 -77.6056 38 -77.6056 39 -77.3198 40 -77.3198 41 -77.4693 42 -77.4693 43 -77.4166 44 -77.4166 45 -77.7961 46 -77.7961 47 -77.4411 48 -77.4411 49 -77.0206 50 -79.8300 51 -78.8415 52 -78.8415 53 -77.0851 54 -77.0851 55 -78.9755 56 -78.9755 57 -78.8562 58 -78.8562 59 -78.9154 60 -78.7005 61 -78.7005 62 -78.7786 63 -78.7786 64 -78.9026 65 -78.9026 66 -78.9036 67 -78.9036 68 -78.8836 69 -78.8836 70 -78.2639 71 -78.2639 72 -78.9687 73 -78.9687 74 -78.2348 75 -78.2348 76 -80.3546 77 -76.6166 78 -79.4962 79 -79.4962 80 -77.6830 81 -77.6830 82 -79.4980 83 -79.4980 84 -79.2310 85 -79.2310 86 -78.4076 87 -41.0304 88 -41.0954 89 -42.9908 90 -43.7483 91 -41.8141 92 -41.8141 93 -42.1256 94 -42.1256 95 -40.8379 96 -40.8379 97 -41.0309 98 -41.0309 99 -42.7113 100 -42.7113 101 -41.6638 102 -41.6638 103 -42.4935 104 -42.4935 105 -41.5477 106 -41.5477 107 -42.4249 108 -42.4490 109 -43.1957 110 -44.3835 111 -40.6069 112 -40.6024 113 -41.8678 114 -41.8678 115 -43.2559 116 -43.2559 117 -41.4119 118 -41.4119 119 -41.8137 120 -41.8137 121 -42.9754 122 -42.9754 123 -42.6569 124 -42.6569 125 -42.9073 126 -42.9073 127 -42.2505 128 -42.2505 129 -42.3619 130 -42.2708 E-fermi : -2.9657 XC(G=0): -4.2111 alpha+bet : -3.3226 Fermi energy: -2.9656608387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2249 2.00000 2 -31.6452 2.00000 3 -31.5648 2.00000 4 -31.5643 2.00000 5 -31.5392 2.00000 6 -31.5390 2.00000 7 -31.4810 2.00000 8 -30.3649 2.00000 9 -27.7361 2.00000 10 -27.7196 2.00000 11 -27.2551 2.00000 12 -27.2491 2.00000 13 -26.3442 2.00000 14 -26.3441 2.00000 15 -26.2772 2.00000 16 -26.2759 2.00000 17 -24.9213 2.00000 18 -24.4718 2.00000 19 -24.1802 2.00000 20 -24.1272 2.00000 21 -24.0014 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 101392.08226100196.27550************ 0.00000 -0.00000 628.37881 Hartree110279.89927109783.87032-99743.69869 -0.00000 -0.00000 402.02417 E(xc) -2503.88122 -2507.60797 -2505.12791 0.00000 -0.00000 2.46327 Local ************************205636.70017 0.00000 -0.00000 -983.52137 n-local -664.02315 -679.65478 -681.86545 0.00000 -0.00000 -4.77578 augment 148.74556 163.65215 159.80020 0.00000 -0.00000 -2.06792 Kinetic 10110.49491 10335.88539 10249.96706 0.00000 0.00000 -44.32338 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.78392 -10.00821 -8.29219 0.00000 -0.00000 0.73387 ------------------------------------------------------------------------------------- Total -2.68971 -1.04870 -1.94270 0.00000 0.00000 -1.08833 in kB -1.21537 -0.47386 -0.87783 0.00000 0.00000 -0.49177 external pressure = -0.86 kB Pullay stress = 0.00 kB 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1.12854 1.01823 0.107970 0.088777 -0.081581 1.22614 14.92706 1.01823 0.107970 -0.088777 -0.081581 2.77541 1.50897 0.71708 -0.299007 0.122576 -0.070749 2.77541 14.54663 0.71708 -0.299007 -0.122576 -0.070749 7.49196 1.99245 3.95924 0.032198 -0.144706 0.053559 7.49196 14.06315 3.95924 0.032198 0.144706 0.053559 7.26644 3.20981 3.00911 0.031362 0.000631 0.184125 7.26644 12.84579 3.00911 0.031362 -0.000631 0.184125 5.42219 0.00000 5.54951 -0.043616 0.000000 0.116246 4.14022 0.00000 6.44105 0.178752 0.000000 -0.016473 ----------------------------------------------------------------------------------- total drift: 0.093058 0.000000 0.144780 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4137734387 eV energy without entropy= -675.4137734387 energy(sigma->0) = -675.41377344 d Force = 0.4402346E-01[ 0.229E-01, 0.652E-01] d Energy = 0.4514358E-01-0.112E-02 d Force = 0.9331883E+01[ 0.982E+01, 0.884E+01] d Ewald = 0.9333715E+01-0.183E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4328927E+00 (-0.1786680E+02) number of electron 559.9999989 magnetization augmentation part 34.6262591 magnetization free energy = -0.665584019114E+03 energy without entropy= -0.665584019114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3913259E+00 (-0.4369148E+00) number of electron 559.9999988 magnetization augmentation part 34.6548267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 0.8480 free energy = -0.665975345010E+03 energy without entropy= -0.665975345010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2047421E-01 (-0.9761184E-02) number of electron 559.9999988 magnetization augmentation part 34.6316993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 1.1129 1.5876 free energy = -0.665954870797E+03 energy without entropy= -0.665954870797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6210753E-02 (-0.7582470E-02) number of electron 559.9999988 magnetization augmentation part 34.6155266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 1.8946 1.0328 0.9475 free energy = -0.665948660044E+03 energy without entropy= -0.665948660044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5851907E-03 (-0.1382907E-02) number of electron 559.9999988 magnetization augmentation part 34.6192453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.4061 1.0213 1.0213 0.8322 free energy = -0.665948074853E+03 energy without entropy= -0.665948074853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3218780E-03 (-0.3335669E-03) number of electron 559.9999988 magnetization augmentation part 34.6191010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 2.4836 0.9938 0.9938 1.0737 1.0737 free energy = -0.665948396731E+03 energy without entropy= -0.665948396731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3182353E-04 (-0.3985372E-04) number of electron 559.9999988 magnetization augmentation part 34.6191010 magnetization free energy = -0.665948428555E+03 energy without entropy= -0.665948428555E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9626 2 -38.8118 3 -38.8227 4 -38.8227 5 -37.5850 6 -39.4468 7 -38.8025 8 -38.8025 9 -43.2200 10 -43.2200 11 -43.8716 12 -43.8716 13 -44.8082 14 -44.0781 15 -43.4424 16 -43.4424 17 -97.9316 18 -97.9316 19 -97.9890 20 -97.9890 21 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1.12160 0.99604 0.088459 0.095498 -0.047587 1.23315 14.93400 0.99604 0.088459 -0.095498 -0.047587 2.79573 1.49649 0.73620 -0.531801 0.230972 -0.130766 2.79573 14.55911 0.73620 -0.531801 -0.230972 -0.130766 7.49634 1.99575 3.96606 -0.029293 -0.387952 0.086236 7.49634 14.05985 3.96606 -0.029293 0.387952 0.086236 7.28409 3.21021 3.00729 0.098103 -0.080001 0.335585 7.28409 12.84539 3.00729 0.098103 0.080001 0.335585 5.42244 0.00000 5.53412 -0.080371 0.000000 0.213774 4.11429 0.00000 6.39543 0.308813 0.000000 0.011428 ----------------------------------------------------------------------------------- total drift: -0.133798 0.000000 0.160666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3596212458 eV energy without entropy= -675.3596212458 energy(sigma->0) = -675.35962125 d Force =-0.5635735E-01[-0.158E+00, 0.457E-01] d Energy =-0.5415219E-01-0.221E-02 d Force = 0.2152195E+02[ 0.234E+02, 0.196E+02] d Ewald = 0.2154170E+02-0.197E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1457139E+00 (-0.1076198E+02) number of electron 560.0000007 magnetization augmentation part 34.6622621 magnetization free energy = -0.665802682784E+03 energy without entropy= -0.665802682784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2315310E+00 (-0.2545970E+00) number of electron 560.0000007 magnetization augmentation part 34.6618334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 0.9200 free energy = -0.666034213761E+03 energy without entropy= -0.666034213761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1170138E-01 (-0.5786756E-02) number of electron 560.0000007 magnetization augmentation part 34.6496803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 1.1122 1.5737 free energy = -0.666022512377E+03 energy without entropy= -0.666022512377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2597183E-02 (-0.3592844E-02) number of electron 560.0000007 magnetization augmentation part 34.6483387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 1.9135 1.0053 1.0053 free energy = -0.666019915194E+03 energy without entropy= -0.666019915194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7385418E-04 (-0.6330723E-03) number of electron 560.0000007 magnetization augmentation part 34.6468440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.3679 1.0680 1.0680 0.8229 free energy = -0.666019841340E+03 energy without entropy= -0.666019841340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1583730E-03 (-0.1251449E-03) number of electron 560.0000007 magnetization augmentation part 34.6459263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 2.4322 1.1562 1.1562 0.9228 0.9228 free energy = -0.666019999713E+03 energy without entropy= -0.666019999713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1704802E-04 (-0.1289559E-04) number of electron 560.0000007 magnetization augmentation part 34.6459263 magnetization free energy = -0.666019982665E+03 energy without entropy= -0.666019982665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9327 2 -38.7872 3 -38.8280 4 -38.8280 5 -37.6023 6 -39.4693 7 -38.7957 8 -38.7957 9 -43.2082 10 -43.2082 11 -43.8975 12 -43.8975 13 -44.8752 14 -44.0970 15 -43.4670 16 -43.4670 17 -97.9464 18 -97.9464 19 -97.9455 20 -97.9455 21 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1.01326 0.100595 0.087565 -0.071863 1.22771 14.92861 1.01326 0.100595 -0.087565 -0.071863 2.77996 1.50617 0.72137 -0.354994 0.146613 -0.083476 2.77996 14.54943 0.72137 -0.354994 -0.146613 -0.083476 7.49294 1.99319 3.96077 0.019786 -0.200184 0.060949 7.49294 14.06241 3.96077 0.019786 0.200184 0.060949 7.27039 3.20990 3.00870 0.047788 -0.018624 0.218303 7.27039 12.84570 3.00870 0.047788 0.018624 0.218303 5.42225 0.00000 5.54607 -0.050355 0.000000 0.134830 4.13441 0.00000 6.43083 0.207879 0.000000 -0.011711 ----------------------------------------------------------------------------------- total drift: 0.032296 0.000000 0.095574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4200409195 eV energy without entropy= -675.4200409195 energy(sigma->0) = -675.42004092 d Force = 0.5947751E-01[-0.400E-02, 0.123E+00] d Energy = 0.6041967E-01-0.942E-03 d Force =-0.1703585E+02[-0.159E+02,-0.182E+02] d Ewald =-0.1704543E+02 0.958E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3618573E-02 (-0.2143758E+01) number of electron 559.9999998 magnetization augmentation part 34.6481938 magnetization free energy = -0.666023618286E+03 energy without entropy= -0.666023618286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4454627E-01 (-0.4942966E-01) number of electron 559.9999998 magnetization augmentation part 34.6525146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8605 0.8605 free energy = -0.666068164560E+03 energy without entropy= -0.666068164560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2270475E-02 (-0.1014497E-02) number of electron 559.9999998 magnetization augmentation part 34.6494096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 1.0644 1.7611 free energy = -0.666065894085E+03 energy without entropy= -0.666065894085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6159746E-03 (-0.9585528E-03) number of electron 559.9999998 magnetization augmentation part 34.6468904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 1.9934 0.9432 0.9432 free energy = -0.666065278110E+03 energy without entropy= -0.666065278110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4803069E-04 (-0.1578467E-03) number of electron 559.9999998 magnetization augmentation part 34.6474975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.3793 1.0235 1.0235 0.8487 free energy = -0.666065230080E+03 energy without entropy= -0.666065230080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2358612E-04 (-0.5092831E-04) number of electron 559.9999998 magnetization augmentation part 34.6474975 magnetization free energy = -0.666065253666E+03 energy without entropy= -0.666065253666E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251787 Edisp (eV): -9.40476 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 101377.35125100208.23380************ 0.00000 -0.00000 638.79113 Hartree110267.19668109793.88706-99737.90298 -0.00000 -0.00000 403.01955 E(xc) -2503.82563 -2507.47857 -2505.07038 -0.00000 -0.00000 2.46678 Local ************************205624.27764 -0.00000 0.00000 -991.89582 n-local -664.06624 -679.54708 -681.57185 0.00000 0.00000 -4.76097 augment 148.59882 163.52715 159.87575 0.00000 -0.00000 -2.28792 Kinetic 10109.32349 10334.51467 10250.86049 -0.00000 0.00000 -46.91963 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.81391 -10.00243 -8.23866 0.00000 -0.00000 0.73253 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0.44626 13.92588 3.23229 -0.009674 0.005430 0.060922 5.33936 5.87161 1.07701 -0.056221 0.061747 -0.170330 5.33936 10.18399 1.07701 -0.056221 -0.061747 -0.170330 6.17687 6.58620 0.00874 -0.122125 -0.008904 0.044952 6.17687 9.46940 0.00874 -0.122125 0.008904 0.044952 1.23079 1.12539 1.00542 0.090865 0.082839 -0.058353 1.23079 14.93021 1.00542 0.090865 -0.082839 -0.058353 2.78388 1.50321 0.72699 -0.295696 0.135770 -0.087372 2.78388 14.55239 0.72699 -0.295696 -0.135770 -0.087372 7.49453 1.99272 3.96348 0.041883 -0.114694 0.047393 7.49453 14.06288 3.96348 0.041883 0.114694 0.047393 7.27655 3.20989 3.00979 0.020226 -0.004970 0.174859 7.27655 12.84571 3.00979 0.020226 0.004970 0.174859 5.42194 0.00000 5.54206 -0.045756 0.000000 0.104785 4.12751 0.00000 6.41577 0.114273 0.000000 -0.012600 ----------------------------------------------------------------------------------- total drift: -0.033178 0.000000 0.070284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4700131820 eV energy without entropy= -675.4700131820 energy(sigma->0) = -675.47001318 d Force = 0.4995183E-01[ 0.419E-01, 0.580E-01] d Energy = 0.4997226E-01-0.204E-04 d Force =-0.7485396E+01[-0.725E+01,-0.773E+01] d Ewald =-0.7484842E+01-0.554E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049972 1 .order -0.049952 -0.058008 -0.041896 (g-gl).g = 0.358E+00 g.g = 0.351E+00 gl.gl = 0.251E+00 g(Force) = 0.351E+00 g(Stress)= 0.000E+00 ortho = 0.740E-02 gamma = 1.42503 trial = 0.16047 opt step = 0.57774 (harmonic = 0.57774) maximal distance =0.08711970 next E = -675.524461 (d E = -0.10442) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2494034E+00 (-0.1452770E+02) number of electron 559.9999972 magnetization augmentation part 34.6554257 magnetization free energy = -0.665815826707E+03 energy without entropy= -0.665815826707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3107566E+00 (-0.3459728E+00) number of electron 559.9999972 magnetization augmentation part 34.6761942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 0.8353 free energy = -0.666126583301E+03 energy without entropy= -0.666126583301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1639457E-01 (-0.7258115E-02) number of electron 559.9999972 magnetization augmentation part 34.6574632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 1.0863 1.6703 free energy = -0.666110188733E+03 energy without entropy= -0.666110188733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5340645E-02 (-0.6691523E-02) number of electron 559.9999972 magnetization augmentation part 34.6443984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.9582 0.9658 0.9388 free energy = -0.666104848088E+03 energy without entropy= -0.666104848088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3304656E-03 (-0.1116816E-02) number of electron 559.9999972 magnetization augmentation part 34.6469245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 2.3727 1.0123 1.0123 0.8502 free energy = -0.666104517622E+03 energy without entropy= -0.666104517622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2051331E-03 (-0.3161590E-03) number of electron 559.9999972 magnetization augmentation part 34.6470147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 2.4473 1.0324 1.0324 1.0350 1.0350 free energy = -0.666104722756E+03 energy without entropy= -0.666104722756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1176437E-04 (-0.3191120E-04) number of electron 559.9999972 magnetization augmentation part 34.6470147 magnetization free energy = -0.666104734520E+03 energy without entropy= -0.666104734520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9307 2 -38.8031 3 -38.8525 4 -38.8525 5 -37.6121 6 -39.4728 7 -38.7812 8 -38.7812 9 -43.2050 10 -43.2050 11 -43.8729 12 -43.8729 13 -44.7126 14 -44.1113 15 -43.4018 16 -43.4018 17 -97.9351 18 -97.9351 19 -97.9561 20 -97.9561 21 -99.2301 22 -99.2301 23 -98.8892 24 -98.8892 25 -97.7039 26 -96.9795 27 -96.6976 28 -96.6976 29 -98.1715 30 -98.1310 31 -96.6229 32 -96.6229 33 -77.9727 34 -77.9727 35 -77.5101 36 -77.5101 37 -77.5929 38 -77.5929 39 -77.3472 40 -77.3472 41 -77.4742 42 -77.4742 43 -77.3778 44 -77.3778 45 -77.7730 46 -77.7730 47 -77.5364 48 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7.29257 3.20986 3.01263 -0.051622 0.029138 0.056738 7.29257 12.84574 3.01263 -0.051622 -0.029138 0.056738 5.42114 0.00000 5.53165 -0.039283 0.000000 0.041067 4.10958 0.00000 6.37662 -0.119354 0.000000 -0.022523 ----------------------------------------------------------------------------------- total drift: -0.094338 -0.000000 0.141654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5215258724 eV energy without entropy= -675.5215258724 energy(sigma->0) = -675.52152587 d Force = 0.4661961E-01[-0.157E-01, 0.109E+00] d Energy = 0.5151269E-01-0.489E-02 d Force =-0.1726551E+02[-0.157E+02,-0.188E+02] d Ewald =-0.1725151E+02-0.140E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3738485E-02 (-0.2584255E+01) number of electron 559.9999952 magnetization augmentation part 34.6736843 magnetization free energy = -0.666108461241E+03 energy without entropy= -0.666108461241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5377569E-01 (-0.6199871E-01) number of electron 559.9999952 magnetization augmentation part 34.6696597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 0.9615 free energy = -0.666162236927E+03 energy without entropy= -0.666162236927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3467719E-02 (-0.1412761E-02) number of electron 559.9999952 magnetization augmentation part 34.6692146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 1.0361 1.7974 free energy = -0.666158769208E+03 energy without entropy= -0.666158769208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7870245E-03 (-0.1051243E-02) number of electron 559.9999952 magnetization augmentation part 34.6702430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.0890 0.9493 0.9493 free energy = -0.666157982183E+03 energy without entropy= -0.666157982183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2221395E-04 (-0.1788973E-03) number of electron 559.9999952 magnetization augmentation part 34.6697288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.3251 1.0606 1.0606 0.8187 free energy = -0.666157959969E+03 energy without entropy= -0.666157959969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3151446E-04 (-0.4952851E-04) number of electron 559.9999952 magnetization augmentation part 34.6697288 magnetization free energy = -0.666157991484E+03 energy without entropy= -0.666157991484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9229 2 -38.7961 3 -38.8441 4 -38.8441 5 -37.6042 6 -39.4683 7 -38.7651 8 -38.7651 9 -43.1918 10 -43.1918 11 -43.8828 12 -43.8828 13 -44.6917 14 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0.026633 1.24272 1.12048 0.97675 0.058250 0.081725 -0.020985 1.24272 14.93512 0.97675 0.058250 -0.081725 -0.020985 2.79622 1.49377 0.74623 -0.037084 0.074675 -0.087925 2.79622 14.56183 0.74623 -0.037084 -0.074675 -0.087925 7.50145 1.99222 3.97340 0.095444 0.099966 0.009804 7.50145 14.06338 3.97340 0.095444 -0.099966 0.009804 7.29823 3.21019 3.01441 -0.056747 0.032655 0.049199 7.29823 12.84541 3.01441 -0.056747 -0.032655 0.049199 5.42036 0.00000 5.52805 -0.011160 0.000000 -0.042340 4.10116 0.00000 6.36104 -0.068304 0.000000 -0.011848 ----------------------------------------------------------------------------------- total drift: -0.025057 0.000000 -0.035008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5768571965 eV energy without entropy= -675.5768571965 energy(sigma->0) = -675.57685720 d Force = 0.5438226E-01[ 0.285E-01, 0.802E-01] d Energy = 0.5533132E-01-0.949E-03 d Force =-0.2293002E+02[-0.227E+02,-0.231E+02] d Ewald =-0.2293046E+02 0.441E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.055331 1 .order -0.054382 -0.080232 -0.028533 (g-gl).g = 0.235E+00 g.g = 0.354E+00 gl.gl = 0.351E+00 g(Force) = 0.354E+00 g(Stress)= 0.000E+00 ortho =-0.376E-01 gamma = 0.66924 trial = 0.24393 opt step = 0.35974 (harmonic = 0.37855) maximal distance =0.03405275 next E = -675.583732 (d E = -0.06221) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4163286E-02 (-0.5831128E+00) number of electron 559.9999947 magnetization augmentation part 34.6809913 magnetization free energy = -0.666153796683E+03 energy without entropy= -0.666153796683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1213861E-01 (-0.1397400E-01) number of electron 559.9999947 magnetization augmentation part 34.6785432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9641 0.9641 free energy = -0.666165935295E+03 energy without entropy= -0.666165935295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7495532E-03 (-0.3118542E-03) number of electron 559.9999947 magnetization augmentation part 34.6792027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 1.0283 1.8504 free energy = -0.666165185742E+03 energy without entropy= -0.666165185742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1516188E-03 (-0.2357873E-03) number of electron 559.9999947 magnetization augmentation part 34.6800333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.1250 0.9489 0.9489 free energy = -0.666165034123E+03 energy without entropy= -0.666165034123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2903253E-06 (-0.4134020E-04) number of electron 559.9999947 magnetization augmentation part 34.6800333 magnetization free energy = -0.666165033833E+03 energy without entropy= -0.666165033833E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9173 2 -38.7897 3 -38.8378 4 -38.8378 5 -37.5984 6 -39.4655 7 -38.7557 8 -38.7557 9 -43.1840 10 -43.1840 11 -43.8885 12 -43.8885 13 -44.6824 14 -44.1017 15 -43.3786 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0.97282 0.052761 0.085251 -0.017855 1.24458 14.93547 0.97282 0.052761 -0.085251 -0.017855 2.79725 1.49293 0.74842 0.018779 0.058922 -0.083943 2.79725 14.56267 0.74842 0.018779 -0.058922 -0.083943 7.50277 1.99256 3.97476 0.092580 0.098886 0.009660 7.50277 14.06304 3.97476 0.092580 -0.098886 0.009660 7.30092 3.21035 3.01525 -0.059902 0.034617 0.045106 7.30092 12.84525 3.01525 -0.059902 -0.034617 0.045106 5.41999 0.00000 5.52635 0.001283 0.000000 -0.080633 4.09716 0.00000 6.35364 -0.043626 0.000000 -0.006685 ----------------------------------------------------------------------------------- total drift: 0.086869 0.000000 -0.081432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5848322461 eV energy without entropy= -675.5848322461 energy(sigma->0) = -675.58483225 d Force = 0.7885257E-02[ 0.222E-02, 0.135E-01] d Energy = 0.7975050E-02-0.898E-04 d Force =-0.1075035E+02[-0.107E+02,-0.108E+02] d Ewald =-0.1075039E+02 0.385E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3295619E-01 (-0.2449436E+00) number of electron 559.9999949 magnetization augmentation part 34.6911364 magnetization free energy = -0.666197990312E+03 energy without entropy= -0.666197990312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5617164E-02 (-0.7255575E-02) number of electron 559.9999949 magnetization augmentation part 34.6852159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0019 1.0019 free energy = -0.666203607477E+03 energy without entropy= -0.666203607477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5464718E-03 (-0.2330985E-03) number of electron 559.9999949 magnetization augmentation part 34.6885727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 1.0594 1.8630 free energy = -0.666203061005E+03 energy without entropy= -0.666203061005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7594196E-04 (-0.1469432E-03) number of electron 559.9999949 magnetization augmentation part 34.6903158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.2434 0.9889 0.9889 free energy = -0.666202985063E+03 energy without entropy= -0.666202985063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1666042E-04 (-0.2439240E-04) number of electron 559.9999949 magnetization augmentation part 34.6903158 magnetization free energy = -0.666202968402E+03 energy without entropy= -0.666202968402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9154 2 -38.7877 3 -38.8319 4 -38.8319 5 -37.6054 6 -39.4731 7 -38.7507 8 -38.7507 9 -43.1803 10 -43.1803 11 -43.8889 12 -43.8889 13 -44.6680 14 -44.0955 15 -43.3761 16 -43.3761 17 -97.9274 18 -97.9274 19 -97.9210 20 -97.9210 21 -99.1824 22 -99.1824 23 -98.8844 24 -98.8844 25 -97.6960 26 -96.9659 27 -96.6695 28 -96.6695 29 -98.1579 30 -98.1525 31 -96.6020 32 -96.6020 33 -77.9508 34 -77.9508 35 -77.5090 36 -77.5090 37 -77.5719 38 -77.5719 39 -77.3178 40 -77.3178 41 -77.4676 42 -77.4676 43 -77.3721 44 -77.3721 45 -77.7863 46 -77.7863 47 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2.00000 141 -9.5733 2.00000 142 -9.5068 2.00000 143 -9.4917 2.00000 144 -9.4688 2.00000 145 -9.4288 2.00000 146 -9.2956 2.00000 147 -9.2516 2.00000 148 -9.2166 2.00000 149 -9.1276 2.00000 150 -9.0935 2.00000 151 -9.0899 2.00000 152 -8.9956 2.00000 153 -8.9896 2.00000 154 -8.9460 2.00000 155 -8.8917 2.00000 156 -8.8739 2.00000 157 -8.7684 2.00000 158 -8.6825 2.00000 159 -8.6379 2.00000 160 -8.4709 2.00000 161 -8.4290 2.00000 162 -8.3286 2.00000 163 -8.2961 2.00000 164 -8.2251 2.00000 165 -8.2062 2.00000 166 -7.8856 2.00000 167 -7.7383 2.00000 168 -7.7101 2.00000 169 -7.5189 2.00000 170 -7.5147 2.00000 171 -7.4498 2.00000 172 -7.3874 2.00000 173 -7.3802 2.00000 174 -7.3088 2.00000 175 -7.2598 2.00000 176 -7.2212 2.00000 177 -7.1962 2.00000 178 -7.1268 2.00000 179 -7.1210 2.00000 180 -7.0937 2.00000 181 -7.0805 2.00000 182 -7.0458 2.00000 183 -7.0214 2.00000 184 -6.9457 2.00000 185 -6.9079 2.00000 186 -6.8141 2.00000 187 -6.7920 2.00000 188 -6.7731 2.00000 189 -6.7222 2.00000 190 -6.7049 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0.840E+02 0.639E-12 0.149E-12 0.320E-11 0.741E+02 0.000E+00 -.840E+02 -.120E-01 -.115E-11 0.143E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01190 8.02780 3.97420 -0.032369 0.000000 -0.080697 4.54268 8.02780 6.51131 0.041428 0.000000 -0.072506 5.47500 13.27708 6.06401 0.042331 -0.015808 0.053512 5.47500 2.77852 6.06401 0.042331 0.015808 0.053512 1.54968 0.00000 8.21066 -0.024579 0.000000 -0.065156 3.03167 0.00000 3.65356 0.121243 0.000000 -0.149356 3.06948 4.87048 4.25975 -0.059199 0.031426 0.222545 3.06948 11.18512 4.25975 -0.059199 -0.031426 0.222545 8.77658 11.87206 5.17075 0.059380 0.098158 -0.002900 8.77658 4.18354 5.17075 0.059380 -0.098158 -0.002900 1.72409 3.56884 1.54930 0.035971 -0.001627 -0.119836 1.72409 12.48676 1.54930 0.035971 0.001627 -0.119836 1.38571 8.02780 1.71552 -0.366583 0.000000 -0.541836 5.68290 0.00000 1.43472 0.020490 0.000000 0.085725 6.54004 11.92258 9.01900 0.091757 -0.085948 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0.189130 2.81092 1.95111 9.53668 0.067798 -0.084339 0.189130 6.42005 10.07151 9.78610 0.005767 0.032632 -0.067858 6.42005 5.98409 9.78610 0.005767 -0.032632 -0.067858 0.81593 10.98352 5.97048 0.020019 0.033035 0.012327 0.81593 5.07208 5.97048 0.020019 -0.033035 0.012327 3.16278 8.02780 2.62902 -0.012877 0.000000 0.181492 3.69790 3.79467 1.57019 0.069504 -0.107053 -0.064475 3.69790 12.26093 1.57019 0.069504 0.107053 -0.064475 9.34941 4.27530 1.30172 0.104462 0.002249 0.009333 9.34941 11.78030 1.30172 0.104462 -0.002249 0.009333 1.54050 5.59012 2.16329 0.028710 -0.067405 0.081852 1.54050 10.46548 2.16329 0.028710 0.067405 0.081852 9.17627 6.77142 1.51138 0.155734 -0.057603 -0.007344 9.17627 9.28418 1.51138 0.155734 0.057603 -0.007344 4.39773 1.47270 1.32026 -0.024824 -0.036219 -0.007535 4.39773 14.58290 1.32026 -0.024824 0.036219 -0.007535 6.07762 3.19942 1.72165 -0.023892 -0.010424 -0.101120 6.07762 12.85618 1.72165 -0.023892 0.010424 -0.101120 9.06632 5.37538 3.48250 -0.051092 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0.00000 5.52447 -0.015814 0.000000 -0.007131 4.09463 0.00000 6.34991 0.029867 0.000000 0.008612 ----------------------------------------------------------------------------------- total drift: -0.004457 0.000000 -0.000734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6239273249 eV energy without entropy= -675.6239273249 energy(sigma->0) = -675.62392732 d Force = 0.3913463E-01[ 0.304E-01, 0.478E-01] d Energy = 0.3909508E-01 0.396E-04 d Force =-0.7292432E+01[-0.729E+01,-0.729E+01] d Ewald =-0.7292532E+01 0.100E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039095 1 .order -0.039135 -0.047835 -0.030435 (g-gl).g = 0.755E-01 g.g = 0.175E+00 gl.gl = 0.354E+00 g(Force) = 0.175E+00 g(Stress)= 0.000E+00 ortho = 0.192E-01 gamma = 0.21326 trial = 0.26709 opt step = 0.73426 (harmonic = 0.73426) maximal distance =0.01443039 next E = -675.650584 (d E = -0.06575) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9294882E-02 (-0.7495051E+00) number of electron 559.9999953 magnetization augmentation part 34.7098912 magnetization free energy = -0.666212279944E+03 energy without entropy= -0.666212279944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1699246E-01 (-0.2200649E-01) number of electron 559.9999953 magnetization augmentation part 34.6996432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 1.0243 free energy = -0.666229272407E+03 energy without entropy= -0.666229272407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1730152E-02 (-0.7181937E-03) number of electron 559.9999953 magnetization augmentation part 34.7051169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0679 1.8023 free energy = -0.666227542256E+03 energy without entropy= -0.666227542256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2977836E-03 (-0.4123664E-03) number of electron 559.9999953 magnetization augmentation part 34.7078082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3819 2.2516 0.9471 0.9471 free energy = -0.666227244472E+03 energy without entropy= -0.666227244472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5016651E-04 (-0.6034946E-04) number of electron 559.9999953 magnetization augmentation part 34.7078082 magnetization free energy = -0.666227194305E+03 energy without entropy= -0.666227194305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9138 2 -38.7876 3 -38.8243 4 -38.8243 5 -37.6231 6 -39.4896 7 -38.7450 8 -38.7450 9 -43.1772 10 -43.1772 11 -43.8888 12 -43.8888 13 -44.6404 14 -44.0857 15 -43.3761 16 -43.3761 17 -97.9334 18 -97.9334 19 -97.9120 20 -97.9120 21 -99.1602 22 -99.1602 23 -98.8752 24 -98.8752 25 -97.7019 26 -96.9721 27 -96.6732 28 -96.6732 29 -98.1591 30 -98.1521 31 -96.5878 32 -96.5878 33 -77.9414 34 -77.9414 35 -77.5349 36 -77.5349 37 -77.5411 38 -77.5411 39 -77.3675 40 -77.3675 41 -77.4841 42 -77.4841 43 -77.3829 44 -77.3829 45 -77.7686 46 -77.7686 47 -77.4426 48 -77.4426 49 -77.0383 50 -79.8392 51 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0.396E-12 -.139E-11 0.745E+02 0.000E+00 -.866E+02 -.278E-01 0.466E-11 0.357E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01039 8.02780 3.97240 -0.026735 0.000000 -0.087157 4.54049 8.02780 6.50909 0.043485 0.000000 -0.075345 5.47565 13.27758 6.06685 0.044605 -0.016242 0.058093 5.47565 2.77802 6.06685 0.044605 0.016242 0.058093 1.55188 0.00000 8.21590 -0.024292 0.000000 -0.062681 3.03569 0.00000 3.64871 0.110556 0.000000 -0.132740 3.06852 4.86783 4.26525 -0.053923 0.034590 0.206686 3.06852 11.18777 4.26525 -0.053923 -0.034590 0.206686 8.77721 11.87384 5.17138 0.050095 0.080590 -0.001867 8.77721 4.18176 5.17138 0.050095 -0.080590 -0.001867 1.72675 3.56895 1.54355 0.036972 0.005469 -0.084157 1.72675 12.48665 1.54355 0.036972 -0.005469 -0.084157 1.38652 8.02780 1.70999 -0.338863 0.000000 -0.502449 5.68541 0.00000 1.43812 0.021672 0.000000 0.062611 6.54317 11.91823 9.01883 0.019083 -0.049343 0.021170 6.54317 4.13737 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0.000000 0.122001 4.09021 0.00000 6.34340 0.157636 0.000000 0.038081 ----------------------------------------------------------------------------------- total drift: -0.053612 0.000000 0.046866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6500656779 eV energy without entropy= -675.6500656779 energy(sigma->0) = -675.65006568 d Force = 0.2633529E-01[-0.564E-03, 0.532E-01] d Energy = 0.2613835E-01 0.197E-03 d Force =-0.1276326E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1276381E+02 0.546E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2330143E-01 (-0.1237018E+00) number of electron 559.9999952 magnetization augmentation part 34.7077146 magnetization free energy = -0.666250545899E+03 energy without entropy= -0.666250545899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2689219E-02 (-0.3172046E-02) number of electron 559.9999952 magnetization augmentation part 34.7061927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9485 0.9485 free energy = -0.666253235118E+03 energy without entropy= -0.666253235118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1619030E-03 (-0.8673118E-04) number of electron 559.9999952 magnetization augmentation part 34.7067440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 1.0117 1.7517 free energy = -0.666253073215E+03 energy without entropy= -0.666253073215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2723670E-04 (-0.6559635E-04) number of electron 559.9999952 magnetization augmentation part 34.7067440 magnetization free energy = -0.666253045979E+03 energy without entropy= -0.666253045979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9091 2 -38.7836 3 -38.8224 4 -38.8224 5 -37.6236 6 -39.4956 7 -38.7384 8 -38.7384 9 -43.1715 10 -43.1715 11 -43.8891 12 -43.8891 13 -44.6271 14 -44.0873 15 -43.3770 16 -43.3770 17 -97.9339 18 -97.9339 19 -97.9110 20 -97.9110 21 -99.1605 22 -99.1605 23 -98.8753 24 -98.8753 25 -97.6878 26 -96.9660 27 -96.6706 28 -96.6706 29 -98.1630 30 -98.1513 31 -96.5839 32 -96.5839 33 -77.9422 34 -77.9422 35 -77.5347 36 -77.5347 37 -77.5468 38 -77.5468 39 -77.3563 40 -77.3563 41 -77.4781 42 -77.4781 43 -77.3740 44 -77.3740 45 -77.7748 46 -77.7748 47 -77.4484 48 -77.4484 49 -77.0387 50 -79.8502 51 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-.108E-11 -.159E-12 -.261E-11 0.744E+02 0.000E+00 -.866E+02 0.528E-01 -.712E-12 -.315E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.00973 8.02780 3.97135 -0.023583 0.000000 -0.082581 4.53991 8.02780 6.50795 0.041446 0.000000 -0.074727 5.47609 13.27768 6.06814 0.042983 -0.016364 0.059611 5.47609 2.77792 6.06814 0.042983 0.016364 0.059611 1.55255 0.00000 8.21748 -0.027043 0.000000 -0.061482 3.03764 0.00000 3.64636 0.106024 0.000000 -0.125772 3.06793 4.86705 4.26817 -0.054920 0.032361 0.198902 3.06793 11.18855 4.26817 -0.054920 -0.032361 0.198902 8.77767 11.87485 5.17160 0.052475 0.064197 -0.002782 8.77767 4.18075 5.17160 0.052475 -0.064197 -0.002782 1.72787 3.56902 1.54110 0.042381 0.009003 -0.057534 1.72787 12.48658 1.54110 0.042381 -0.009003 -0.057534 1.38523 8.02780 1.70568 -0.316846 0.000000 -0.465781 5.68641 0.00000 1.43963 0.029807 0.000000 0.053825 6.54438 11.91644 9.01886 -0.008202 -0.041656 0.019796 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0.002150 0.000000 0.009546 5.78501 0.00000 9.27235 0.020820 0.000000 -0.006020 4.54019 0.00000 10.19933 -0.035203 0.000000 -0.071216 1.69773 2.41699 4.20243 -0.020302 0.034431 0.011597 1.69773 13.63861 4.20243 -0.020302 -0.034431 0.011597 0.45799 2.12302 3.20831 -0.044586 0.015773 0.023039 0.45799 13.93258 3.20831 -0.044586 -0.015773 0.023039 5.30509 5.85032 1.06814 -0.072103 0.049183 -0.107823 5.30509 10.20528 1.06814 -0.072103 -0.049183 -0.107823 6.11678 6.64150 0.03747 -0.036023 -0.004565 0.024416 6.11678 9.41410 0.03747 -0.036023 0.004565 0.024416 1.24996 1.12362 0.96542 -0.009651 0.083949 -0.022198 1.24996 14.93198 0.96542 -0.009651 -0.083949 -0.022198 2.79937 1.49470 0.74781 -0.090651 0.133047 -0.133742 2.79937 14.56090 0.74781 -0.090651 -0.133047 -0.133742 7.50913 1.99672 3.97770 0.036079 -0.131040 0.053651 7.50913 14.05888 3.97770 0.036079 0.131040 0.053651 7.30283 3.21206 3.01933 0.010729 -0.004315 0.141181 7.30283 12.84354 3.01933 0.010729 0.004315 0.141181 5.41922 0.00000 5.52058 -0.046063 0.000000 0.133516 4.08936 0.00000 6.34125 0.149516 0.000000 0.042874 ----------------------------------------------------------------------------------- total drift: -0.091992 0.000000 -0.047945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6764248796 eV energy without entropy= -675.6764248796 energy(sigma->0) = -675.67642488 d Force = 0.2609623E-01[ 0.243E-01, 0.279E-01] d Energy = 0.2635920E-01-0.263E-03 d Force = 0.9590044E+00[ 0.976E+00, 0.942E+00] d Ewald = 0.9590148E+00-0.104E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026359 1 .order -0.026096 -0.027899 -0.024294 (g-gl).g = 0.304E+00 g.g = 0.292E+00 gl.gl = 0.175E+00 g(Force) = 0.292E+00 g(Stress)= 0.000E+00 ortho =-0.121E-02 gamma = 1.73637 trial = 0.09617 opt step = 0.38468 (harmonic = 0.74417) maximal distance =0.01883705 next E = -675.758008 (d E = -0.10794) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3676847E-01 (-0.1115357E+01) number of electron 559.9999955 magnetization augmentation part 34.7116266 magnetization free energy = -0.666289841687E+03 energy without entropy= -0.666289841687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2367533E-01 (-0.2816406E-01) number of electron 559.9999955 magnetization augmentation part 34.7088195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 0.9431 free energy = -0.666313517015E+03 energy without entropy= -0.666313517015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1625131E-02 (-0.7916884E-03) number of electron 559.9999955 magnetization augmentation part 34.7094245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 1.0170 1.7075 free energy = -0.666311891884E+03 energy without entropy= -0.666311891884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5361622E-03 (-0.5760794E-03) number of electron 559.9999955 magnetization augmentation part 34.7100985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 1.9895 0.9414 0.9414 free energy = -0.666311355722E+03 energy without entropy= -0.666311355722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9503385E-04 (-0.1104858E-03) number of electron 559.9999955 magnetization augmentation part 34.7102358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 2.3439 1.0232 1.0232 0.8127 free energy = -0.666311260688E+03 energy without entropy= -0.666311260688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1621706E-04 (-0.2778408E-04) number of electron 559.9999955 magnetization augmentation part 34.7102358 magnetization free energy = -0.666311244471E+03 energy without entropy= -0.666311244471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251822 Edisp (eV): -9.42454 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 101336.58839100235.76861************ 0.00000 -0.00000 647.67442 Hartree110239.90213109817.97727-99661.31022 -0.00000 -0.00000 400.87984 E(xc) -2505.05222 -2508.53520 -2506.35348 0.00000 -0.00000 2.43277 Local ************************205461.93448 -0.00000 -0.00000 -993.40002 n-local -665.11197 -680.14978 -682.29981 0.00000 0.00000 -4.42459 augment 148.90831 163.79026 160.68316 -0.00000 -0.00000 -2.68395 Kinetic 10113.66964 10337.65960 10261.10303 -0.00000 -0.00000 -51.71725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.97422 -9.93185 -8.20678 0.00000 -0.00000 0.70800 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3.20732 -0.026859 -0.034076 0.021000 5.30001 5.84779 1.06702 -0.079839 0.049156 -0.092272 5.30001 10.20781 1.06702 -0.079839 -0.049156 -0.092272 6.11057 6.64659 0.04093 -0.079466 -0.018589 0.031975 6.11057 9.40901 0.04093 -0.079466 0.018589 0.031975 1.25291 1.12648 0.96110 -0.030489 0.094587 -0.035089 1.25291 14.92912 0.96110 -0.030489 -0.094587 -0.035089 2.79956 1.49713 0.74601 -0.103922 0.153752 -0.154144 2.79956 14.55847 0.74601 -0.103922 -0.153752 -0.154144 7.51301 1.99730 3.97995 0.054238 -0.068171 0.047832 7.51301 14.05830 3.97995 0.054238 0.068171 0.047832 7.30404 3.21288 3.02334 0.004792 0.017564 0.102850 7.30404 12.84272 3.02334 0.004792 -0.017564 0.102850 5.41827 0.00000 5.51876 -0.047975 0.000000 0.163965 4.08681 0.00000 6.33479 0.121381 0.000000 0.054527 ----------------------------------------------------------------------------------- total drift: -0.044176 0.000000 -0.012581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7357857684 eV energy without entropy= -675.7357857684 energy(sigma->0) = -675.73578577 d Force = 0.5872041E-01[ 0.446E-01, 0.729E-01] d Energy = 0.5936089E-01-0.640E-03 d Force = 0.3085155E+01[ 0.324E+01, 0.293E+01] d Ewald = 0.3085551E+01-0.396E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5875222E-01 (-0.4457793E+01) number of electron 559.9999964 magnetization augmentation part 34.7183825 magnetization free energy = -0.666252508467E+03 energy without entropy= -0.666252508467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9520998E-01 (-0.1123617E+00) number of electron 559.9999964 magnetization augmentation part 34.7156602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.666347718451E+03 energy without entropy= -0.666347718451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6409928E-02 (-0.3179674E-02) number of electron 559.9999964 magnetization augmentation part 34.7135843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 1.0213 1.6809 free energy = -0.666341308523E+03 energy without entropy= -0.666341308523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2246080E-02 (-0.2128010E-02) number of electron 559.9999964 magnetization augmentation part 34.7135113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.9931 0.9445 0.9445 free energy = -0.666339062443E+03 energy without entropy= -0.666339062443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3382315E-03 (-0.3980704E-03) number of electron 559.9999964 magnetization augmentation part 34.7139374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 2.2746 1.0481 1.0481 0.8249 free energy = -0.666338724212E+03 energy without entropy= -0.666338724212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8345306E-04 (-0.1059641E-03) number of electron 559.9999964 magnetization augmentation part 34.7132700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 2.4712 1.0970 1.0970 0.8949 0.8949 free energy = -0.666338640758E+03 energy without entropy= -0.666338640758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.3356336E-04 (-0.7429606E-05) number of electron 559.9999964 magnetization augmentation part 34.7132700 magnetization free energy = -0.666338607195E+03 energy without entropy= -0.666338607195E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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0.009752 -0.070481 0.016989 5.28984 5.84272 1.06477 -0.095266 0.053658 -0.069302 5.28984 10.21288 1.06477 -0.095266 -0.053658 -0.069302 6.09814 6.65676 0.04787 -0.164218 -0.047663 0.047036 6.09814 9.39884 0.04787 -0.164218 0.047663 0.047036 1.25882 1.13219 0.95244 -0.074148 0.113957 -0.059960 1.25882 14.92341 0.95244 -0.074148 -0.113957 -0.059960 2.79994 1.50197 0.74241 -0.129313 0.194452 -0.196220 2.79994 14.55363 0.74241 -0.129313 -0.194452 -0.196220 7.52076 1.99848 3.98446 0.088999 0.053036 0.035847 7.52076 14.05712 3.98446 0.088999 -0.053036 0.035847 7.30646 3.21453 3.03138 -0.008367 0.061016 0.025268 7.30646 12.84107 3.03138 -0.008367 -0.061016 0.025268 5.41636 0.00000 5.51511 -0.051675 0.000000 0.225740 4.08171 0.00000 6.32188 0.068106 0.000000 0.077047 ----------------------------------------------------------------------------------- total drift: -0.059307 0.000000 0.131478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7637792707 eV energy without entropy= -675.7637792707 energy(sigma->0) = -675.76377927 d Force = 0.2690632E-01[-0.353E-01, 0.891E-01] d Energy = 0.2799350E-01-0.109E-02 d Force = 0.7087247E+01[ 0.769E+01, 0.648E+01] d Ewald = 0.7091713E+01-0.447E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2405271E-02 (-0.3580916E+00) number of electron 559.9999960 magnetization augmentation part 34.7127646 magnetization free energy = -0.666336235487E+03 energy without entropy= -0.666336235487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7788346E-02 (-0.9025393E-02) number of electron 559.9999960 magnetization augmentation part 34.7150863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9172 0.9172 free energy = -0.666344023833E+03 energy without entropy= -0.666344023833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4144616E-03 (-0.2407113E-03) number of electron 559.9999960 magnetization augmentation part 34.7135408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 1.0247 1.6706 free energy = -0.666343609371E+03 energy without entropy= -0.666343609371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3635512E-05 (-0.1809487E-03) number of electron 559.9999960 magnetization augmentation part 34.7126181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.0161 0.9649 0.9649 free energy = -0.666343613007E+03 energy without entropy= -0.666343613007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2187679E-04 (-0.3162222E-04) number of electron 559.9999960 magnetization augmentation part 34.7126181 magnetization free energy = -0.666343634884E+03 energy without entropy= -0.666343634884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8744 2 -38.7336 3 -38.8164 4 -38.8164 5 -37.5804 6 -39.5414 7 -38.6797 8 -38.6797 9 -43.1227 10 -43.1227 11 -43.9106 12 -43.9106 13 -44.5551 14 -44.1314 15 -43.3681 16 -43.3681 17 -97.9166 18 -97.9166 19 -97.8605 20 -97.8605 21 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= 0.5078173E-02-0.111E-03 d Force =-0.2134925E+01[-0.209E+01,-0.218E+01] d Ewald =-0.2135038E+01 0.113E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3185923E-01 (-0.7912687E+00) number of electron 559.9999960 magnetization augmentation part 34.7047904 magnetization free energy = -0.666375472241E+03 energy without entropy= -0.666375472241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1754294E-01 (-0.2077436E-01) number of electron 559.9999960 magnetization augmentation part 34.7137188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0605 1.0605 free energy = -0.666393015178E+03 energy without entropy= -0.666393015178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1466148E-02 (-0.6543104E-03) number of electron 559.9999960 magnetization augmentation part 34.7071718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 1.0459 1.9244 free energy = -0.666391549030E+03 energy without entropy= -0.666391549030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2300294E-03 (-0.3671582E-03) number of electron 559.9999960 magnetization augmentation part 34.7045379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 2.1464 1.0098 1.0098 free energy = -0.666391319000E+03 energy without entropy= -0.666391319000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4222146E-04 (-0.6924455E-04) number of electron 559.9999960 magnetization augmentation part 34.7045379 magnetization free energy = -0.666391276779E+03 energy without entropy= -0.666391276779E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.7204 3 -38.8112 4 -38.8112 5 -37.6034 6 -39.5506 7 -38.6620 8 -38.6620 9 -43.1173 10 -43.1173 11 -43.9038 12 -43.9038 13 -44.5241 14 -44.1316 15 -43.3531 16 -43.3531 17 -97.9193 18 -97.9193 19 -97.8731 20 -97.8731 21 -99.1800 22 -99.1800 23 -98.8947 24 -98.8947 25 -97.5457 26 -96.8823 27 -96.6446 28 -96.6446 29 -98.2075 30 -98.1737 31 -96.5380 32 -96.5380 33 -77.9029 34 -77.9029 35 -77.5171 36 -77.5171 37 -77.5664 38 -77.5664 39 -77.3024 40 -77.3024 41 -77.4001 42 -77.4001 43 -77.3334 44 -77.3334 45 -77.7791 46 -77.7791 47 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-0.019047 5.41565 0.00000 5.51713 0.007675 0.000000 0.049469 4.08223 0.00000 6.32166 0.000486 0.000000 0.059321 ----------------------------------------------------------------------------------- total drift: -0.101411 0.000000 0.065949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8199616379 eV energy without entropy= -675.8199616379 energy(sigma->0) = -675.81996164 d Force = 0.5108085E-01[ 0.371E-01, 0.650E-01] d Energy = 0.5110419E-01-0.233E-04 d Force = 0.2863287E+02[ 0.287E+02, 0.286E+02] d Ewald = 0.2863294E+02-0.750E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.051104 1 .order -0.051081 -0.065037 -0.037124 (g-gl).g = 0.269E+00 g.g = 0.286E+00 gl.gl = 0.292E+00 g(Force) = 0.286E+00 g(Stress)= 0.000E+00 ortho = 0.512E-03 gamma = 0.91976 trial = 0.22725 opt step = 0.52950 (harmonic = 0.52950) maximal distance =0.02892571 next E = -675.844626 (d E = -0.07577) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9235368E-02 (-0.1397244E+01) number of electron 559.9999953 magnetization augmentation part 34.6958095 magnetization free energy = -0.666382083632E+03 energy without entropy= -0.666382083632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3129939E-01 (-0.3692036E-01) number of electron 559.9999953 magnetization augmentation part 34.7078341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.666413383027E+03 energy without entropy= -0.666413383027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2521016E-02 (-0.1097325E-02) number of electron 559.9999953 magnetization augmentation part 34.6992216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 1.0284 1.9894 free energy = -0.666410862011E+03 energy without entropy= -0.666410862011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5256019E-03 (-0.7257548E-03) number of electron 559.9999953 magnetization augmentation part 34.6946648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.2093 0.9774 0.9774 free energy = -0.666410336409E+03 energy without entropy= -0.666410336409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1024580E-03 (-0.1438996E-03) number of electron 559.9999953 magnetization augmentation part 34.6970869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.4872 1.0927 1.0927 0.7990 free energy = -0.666410233951E+03 energy without entropy= -0.666410233951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2390378E-05 (-0.3860545E-04) number of electron 559.9999953 magnetization augmentation part 34.6970869 magnetization free energy = -0.666410236341E+03 energy without entropy= -0.666410236341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of 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3.20474 0.002209 -0.069169 0.017132 5.28180 5.84121 1.06172 -0.077758 -0.010398 0.054435 5.28180 10.21439 1.06172 -0.077758 0.010398 0.054435 6.08758 6.66146 0.05290 0.079676 0.022459 0.005523 6.08758 9.39414 0.05290 0.079676 -0.022459 0.005523 1.26051 1.13814 0.94630 -0.052224 0.104387 -0.073578 1.26051 14.91746 0.94630 -0.052224 -0.104387 -0.073578 2.79701 1.50938 0.73573 0.142233 0.056949 -0.147664 2.79701 14.54622 0.73573 0.142233 -0.056949 -0.147664 7.52713 1.99964 3.98804 0.071755 0.045139 0.021418 7.52713 14.05596 3.98804 0.071755 -0.045139 0.021418 7.30773 3.21670 3.03716 -0.088708 0.081595 -0.108266 7.30773 12.83890 3.03716 -0.088708 -0.081595 -0.108266 5.41398 0.00000 5.51845 0.090212 0.000000 -0.172903 4.08099 0.00000 6.31650 -0.114729 0.000000 0.041633 ----------------------------------------------------------------------------------- total drift: 0.006651 0.000000 0.073293 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8430383333 eV energy without entropy= -675.8430383333 energy(sigma->0) = -675.84303833 d Force = 0.2344592E-01[-0.248E-02, 0.494E-01] d Energy = 0.2307670E-01 0.369E-03 d Force = 0.3820819E+02[ 0.383E+02, 0.381E+02] d Ewald = 0.3820845E+02-0.258E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2116189E-01 (-0.8156105E+00) number of electron 559.9999930 magnetization augmentation part 34.6882813 magnetization free energy = -0.666431395839E+03 energy without entropy= -0.666431395839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1794910E-01 (-0.2118620E-01) number of electron 559.9999930 magnetization augmentation part 34.6957153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.666449344938E+03 energy without entropy= -0.666449344938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1435268E-02 (-0.5510158E-03) number of electron 559.9999930 magnetization augmentation part 34.6908024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 1.0644 1.9250 free energy = -0.666447909669E+03 energy without entropy= -0.666447909669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3812703E-03 (-0.3556636E-03) number of electron 559.9999930 magnetization augmentation part 34.6869808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 2.2037 1.0136 1.0136 free energy = -0.666447528399E+03 energy without entropy= -0.666447528399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3055027E-04 (-0.7147635E-04) number of electron 559.9999930 magnetization augmentation part 34.6869808 magnetization free energy = -0.666447497849E+03 energy without entropy= -0.666447497849E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8635 2 -38.6937 3 -38.7979 4 -38.7979 5 -37.6256 6 -39.5617 7 -38.6254 8 -38.6254 9 -43.1048 10 -43.1048 11 -43.8937 12 -43.8937 13 -44.4873 14 -44.1141 15 -43.3286 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3.05692 11.19864 4.31464 -0.032870 -0.003978 0.032446 8.78705 11.88518 5.17490 0.013077 -0.089221 0.032526 8.78705 4.17042 5.17490 0.013077 0.089221 0.032526 1.74610 3.57224 1.51276 -0.024640 0.009105 0.177760 1.74610 12.48336 1.51276 -0.024640 -0.009105 0.177760 1.36300 8.02780 1.63984 0.114900 0.000000 0.063264 5.70617 0.00000 1.45969 0.133750 0.000000 -0.019421 6.55463 11.89171 9.01885 -0.093581 0.037715 -0.010764 6.55463 4.16389 9.01885 -0.093581 -0.037715 -0.010764 8.47322 13.27724 7.97913 0.110657 -0.034842 0.027616 8.47322 2.77836 7.97913 0.110657 0.034842 0.027616 3.73566 10.94555 8.00442 0.095746 -0.017124 -0.004836 3.73566 5.11005 8.00442 0.095746 0.017124 -0.004836 0.04512 5.48024 2.14099 0.113836 -0.011218 -0.113170 0.04512 10.57536 2.14099 0.113836 0.011218 -0.113170 4.73345 2.79299 2.07288 -0.034779 0.078027 -0.041743 4.73345 13.26261 2.07288 -0.034779 -0.078027 -0.041743 1.42057 8.02780 4.97256 -0.038630 0.000000 0.204969 7.64077 8.02780 7.28041 -0.076653 0.000000 -0.036720 2.38018 14.07767 5.84279 0.032754 0.014600 -0.032033 2.38018 1.97793 5.84279 0.032754 -0.014600 -0.032033 6.53614 0.00000 3.67896 0.062064 0.000000 -0.022432 0.03049 0.00000 2.12845 0.086087 0.000000 -0.042340 5.62749 6.18567 3.62062 -0.014343 -0.001526 0.007535 5.62749 9.86993 3.62062 -0.014343 0.001526 0.007535 4.64747 12.05667 8.56545 -0.040466 -0.051933 -0.002313 4.64747 3.99893 8.56545 -0.040466 0.051933 -0.002313 8.45830 11.81341 8.38261 0.008520 0.090116 0.071101 8.45830 4.24219 8.38261 0.008520 -0.090116 0.071101 7.06757 13.73880 8.33193 -0.084929 -0.098658 0.087331 7.06757 2.31680 8.33193 -0.084929 0.098658 0.087331 9.49241 14.04083 8.66226 -0.003383 -0.042236 -0.050138 9.49241 2.01477 8.66226 -0.003383 0.042236 -0.050138 4.02467 9.69706 8.76598 -0.036553 -0.001578 -0.028641 4.02467 6.35854 8.76598 -0.036553 0.001578 -0.028641 2.33658 11.37276 8.12697 0.145449 -0.049418 0.013182 2.33658 4.68284 8.12697 0.145449 0.049418 0.013182 8.61083 13.36082 6.48345 -0.022626 0.105981 -0.032188 8.61083 2.69478 6.48345 -0.022626 -0.105981 -0.032188 4.14060 10.75988 6.57750 -0.045829 0.023244 0.158033 4.14060 5.29572 6.57750 -0.045829 -0.023244 0.158033 0.47480 8.02780 9.46254 0.074649 0.000000 -0.005598 2.60086 8.02780 0.06292 0.201096 0.000000 -0.161174 7.26803 10.75340 5.92367 0.057892 0.077467 -0.047365 7.26803 5.30220 5.92367 0.057892 -0.077467 -0.047365 2.83014 14.07508 9.57630 0.034189 -0.028961 0.061999 2.83014 1.98052 9.57630 0.034189 0.028961 0.061999 6.40624 10.06302 9.76738 0.039121 0.105180 0.125989 6.40624 5.99258 9.76738 0.039121 -0.105180 0.125989 0.82228 10.99289 5.97011 -0.056223 0.061890 0.001626 0.82228 5.06271 5.97011 -0.056223 -0.061890 0.001626 3.12596 8.02780 2.67610 -0.167217 0.000000 0.043453 3.71291 3.76904 1.57576 0.027925 0.041447 -0.075456 3.71291 12.28656 1.57576 0.027925 -0.041447 -0.075456 9.37868 4.27397 1.30180 0.005070 0.100701 0.103587 9.37868 11.78163 1.30180 0.005070 -0.100701 0.103587 1.56783 5.56234 2.19135 -0.027764 -0.124934 0.120307 1.56783 10.49326 2.19135 -0.027764 0.124934 0.120307 9.22772 6.76915 1.52864 0.068778 -0.166307 0.012586 9.22772 9.28645 1.52864 0.068778 0.166307 0.012586 4.40459 1.45423 1.33865 0.027714 -0.001216 0.096956 4.40459 14.60137 1.33865 0.027714 0.001216 0.096956 6.08975 3.19255 1.70581 -0.069861 -0.119075 0.104792 6.08975 12.86305 1.70581 -0.069861 0.119075 0.104792 9.06593 5.36686 3.49493 0.046284 0.021423 -0.121909 9.06593 10.68874 3.49493 0.046284 -0.021423 -0.121909 4.52500 2.55970 3.51213 0.078004 -0.021277 -0.176386 4.52500 13.49590 3.51213 0.078004 0.021277 -0.176386 7.30233 0.00000 0.31926 -0.096264 0.000000 0.030868 5.50641 0.00000 10.20956 -0.062880 0.000000 -0.041644 1.25076 2.69601 3.30294 0.002174 0.023566 -0.006555 1.25076 13.35959 3.30294 0.002174 -0.023566 -0.006555 5.17628 6.37741 0.24883 -0.097538 0.077843 -0.007471 5.17628 9.67819 0.24883 -0.097538 -0.077843 -0.007471 1.86822 1.81324 0.52847 -0.086656 0.048184 -0.077541 1.86822 14.24236 0.52847 -0.086656 -0.048184 -0.077541 7.79218 2.93745 3.85784 0.012563 0.025565 0.011940 7.79218 13.11815 3.85784 0.012563 -0.025565 0.011940 5.05032 0.00000 6.42674 0.040383 0.000000 0.121605 1.43710 8.02780 9.61829 -0.046714 0.000000 -0.014453 0.38060 8.02780 8.49255 -0.086523 0.000000 0.086639 3.57383 8.02780 0.25099 -0.060817 0.000000 0.049633 2.54328 8.02780 -0.90246 -0.203285 0.000000 -0.105266 6.61605 10.41760 5.23197 -0.035529 0.045447 -0.105367 6.61605 5.63800 5.23197 -0.035529 -0.045447 -0.105367 7.48199 9.96177 6.49092 -0.009962 0.045155 0.035839 7.48199 6.09383 6.49092 -0.009962 -0.045155 0.035839 3.53877 13.46551 9.28859 0.130113 0.026021 -0.027776 3.53877 2.59009 9.28859 0.130113 -0.026021 -0.027776 2.04262 13.50496 9.51265 -0.176962 0.014072 -0.032637 2.04262 2.55064 9.51265 -0.176962 -0.014072 -0.032637 7.10218 9.42820 9.50726 -0.111766 -0.063453 -0.068106 7.10218 6.62740 9.50726 -0.111766 0.063453 -0.068106 5.48769 9.73196 9.48169 0.093372 -0.099540 -0.065675 5.48769 6.32364 9.48169 0.093372 0.099540 -0.065675 0.92800 10.02123 5.85058 -0.039570 -0.037824 0.005384 0.92800 6.03437 5.85058 -0.039570 0.037824 0.005384 1.30710 11.23390 6.82367 -0.021498 -0.046584 0.025261 1.30710 4.82170 6.82367 -0.021498 0.046584 0.025261 2.91354 8.02780 3.65109 0.152452 0.000000 -0.329954 4.10025 8.02780 2.54785 -0.160171 0.000000 0.122066 8.16973 0.00000 0.83594 0.043730 0.000000 -0.135738 7.46885 0.00000 -0.63516 0.051066 0.000000 0.065356 5.77232 0.00000 9.27283 0.107659 0.000000 0.010983 4.53300 0.00000 10.18536 -0.071722 0.000000 0.029973 1.69629 2.40646 4.19953 -0.025487 0.072093 0.012069 1.69629 13.64914 4.19953 -0.025487 -0.072093 0.012069 0.45845 2.12679 3.20455 -0.021224 0.053226 0.015471 0.45845 13.92881 3.20455 -0.021224 -0.053226 0.015471 5.27671 5.83998 1.06111 -0.084447 0.013872 0.028550 5.27671 10.21562 1.06111 -0.084447 -0.013872 0.028550 6.08352 6.66456 0.05555 0.048528 0.011717 0.012229 6.08352 9.39104 0.05555 0.048528 -0.011717 0.012229 1.26102 1.14238 0.94212 -0.075836 0.049796 -0.052960 1.26102 14.91322 0.94212 -0.075836 -0.049796 -0.052960 2.79794 1.51339 0.73084 0.148534 0.028596 -0.140025 2.79794 14.54221 0.73084 0.148534 -0.028596 -0.140025 7.53128 2.00081 3.99012 0.036680 -0.050308 0.027142 7.53128 14.05479 3.99012 0.036680 0.050308 0.027142 7.30722 3.21880 3.03862 -0.038343 0.036432 -0.022522 7.30722 12.83680 3.03862 -0.038343 -0.036432 -0.022522 5.41416 0.00000 5.51689 0.067561 0.000000 -0.116932 4.07860 0.00000 6.31376 -0.079676 0.000000 0.045179 ----------------------------------------------------------------------------------- total drift: 0.073511 0.000000 0.103725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8826931914 eV energy without entropy= -675.8826931914 energy(sigma->0) = -675.88269319 d Force = 0.3956507E-01[ 0.245E-01, 0.546E-01] d Energy = 0.3965486E-01-0.898E-04 d Force = 0.3443949E+02[ 0.345E+02, 0.344E+02] d Ewald = 0.3443932E+02 0.169E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039655 1 .order -0.039565 -0.054585 -0.024545 (g-gl).g = 0.193E+00 g.g = 0.195E+00 gl.gl = 0.286E+00 g(Force) = 0.195E+00 g(Stress)= 0.000E+00 ortho =-0.822E-02 gamma = 0.67619 trial = 0.28770 opt step = 0.52278 (harmonic = 0.52278) maximal distance =0.01760992 next E = -675.892631 (d E = -0.04959) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2918047E-02 (-0.5432602E+00) number of electron 559.9999918 magnetization augmentation part 34.6809372 magnetization free energy = -0.666444610352E+03 energy without entropy= -0.666444610352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1200063E-01 (-0.1418384E-01) number of electron 559.9999917 magnetization augmentation part 34.6871531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0051 1.0051 free energy = -0.666456610978E+03 energy without entropy= -0.666456610978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1002143E-02 (-0.3646973E-03) number of electron 559.9999918 magnetization augmentation part 34.6832062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 1.0564 1.9325 free energy = -0.666455608835E+03 energy without entropy= -0.666455608835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2876155E-03 (-0.2307891E-03) number of electron 559.9999918 magnetization augmentation part 34.6800418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 2.2155 1.0135 1.0135 free energy = -0.666455321220E+03 energy without entropy= -0.666455321220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1380692E-04 (-0.4908942E-04) number of electron 559.9999918 magnetization augmentation part 34.6800418 magnetization free energy = -0.666455307413E+03 energy without entropy= -0.666455307413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8716 2 -38.6990 3 -38.7933 4 -38.7933 5 -37.6017 6 -39.5558 7 -38.6230 8 -38.6230 9 -43.1049 10 -43.1049 11 -43.8942 12 -43.8942 13 -44.5007 14 -44.0987 15 -43.3283 16 -43.3283 17 -97.9131 18 -97.9131 19 -97.9034 20 -97.9034 21 -99.2357 22 -99.2357 23 -98.9122 24 -98.9122 25 -97.5010 26 -96.8561 27 -96.6177 28 -96.6177 29 -98.1799 30 -98.1624 31 -96.5092 32 -96.5092 33 -77.8864 34 -77.8864 35 -77.5339 36 -77.5339 37 -77.5899 38 -77.5899 39 -77.2304 40 -77.2304 41 -77.4446 42 -77.4446 43 -77.3598 44 -77.3598 45 -77.7842 46 -77.7842 47 -77.4474 48 -77.4474 49 -76.9893 50 -79.9883 51 -78.7953 52 -78.7953 53 -76.9709 54 -76.9709 55 -78.8710 56 -78.8710 57 -78.7819 58 -78.7819 59 -79.0489 60 -78.7040 61 -78.7040 62 -78.7452 63 -78.7452 64 -78.8372 65 -78.8372 66 -78.8409 67 -78.8409 68 -78.9395 69 -78.9395 70 -78.3166 71 -78.3166 72 -78.9233 73 -78.9233 74 -78.2912 75 -78.2912 76 -80.3139 77 -76.6340 78 -79.3840 79 -79.3840 80 -78.0540 81 -78.0540 82 -79.5496 83 -79.5496 84 -79.2414 85 -79.2414 86 -78.3960 87 -41.0044 88 -41.0138 89 -43.0128 90 -43.9422 91 -41.7949 92 -41.7949 93 -42.0770 94 -42.0770 95 -40.7888 96 -40.7888 97 -40.9560 98 -40.9560 99 -42.6041 100 -42.6041 101 -41.6134 102 -41.6134 103 -42.4007 104 -42.4007 105 -41.5030 106 -41.5030 107 -42.3898 108 -42.6196 109 -43.0775 110 -44.3244 111 -40.6777 112 -40.6336 113 -41.8276 114 -41.8276 115 -43.1735 116 -43.1735 117 -41.7407 118 -41.7407 119 -42.2038 120 -42.2038 121 -42.9833 122 -42.9833 123 -42.8700 124 -42.8700 125 -42.8859 126 -42.8859 127 -42.3385 128 -42.3385 129 -42.4020 130 -42.2552 E-fermi : -2.9810 XC(G=0): -4.1985 alpha+bet : -3.3226 Fermi energy: -2.9809569046 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2867 2.00000 2 -31.6053 2.00000 3 -31.5257 2.00000 4 -31.5251 2.00000 5 -31.4228 2.00000 6 -31.3866 2.00000 7 -31.3862 2.00000 8 -30.3398 2.00000 9 -27.6603 2.00000 10 -27.6429 2.00000 11 -27.2660 2.00000 12 -27.2591 2.00000 13 -26.3292 2.00000 14 -26.3292 2.00000 15 -26.2009 2.00000 16 -26.1998 2.00000 17 -24.8361 2.00000 18 -24.5986 2.00000 19 -24.2858 2.00000 20 -24.2269 2.00000 21 -23.9469 2.00000 22 -23.9413 2.00000 23 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1.14583 0.93870 -0.093209 0.005866 -0.035965 1.26144 14.90977 0.93870 -0.093209 -0.005866 -0.035965 2.79871 1.51667 0.72685 0.153514 0.005863 -0.133920 2.79871 14.53893 0.72685 0.153514 -0.005863 -0.133920 7.53466 2.00177 3.99182 0.009650 -0.129462 0.032850 7.53466 14.05383 3.99182 0.009650 0.129462 0.032850 7.30680 3.22052 3.03981 0.004053 -0.001007 0.047225 7.30680 12.83508 3.03981 0.004053 0.001007 0.047225 5.41430 0.00000 5.51562 0.050892 0.000000 -0.071919 4.07664 0.00000 6.31152 -0.049761 0.000000 0.049119 ----------------------------------------------------------------------------------- total drift: -0.043696 0.000000 0.088905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8923395093 eV energy without entropy= -675.8923395093 energy(sigma->0) = -675.89233951 d Force = 0.9997790E-02[-0.596E-04, 0.201E-01] d Energy = 0.9646318E-02 0.351E-03 d Force = 0.2818501E+02[ 0.282E+02, 0.282E+02] d Ewald = 0.2818494E+02 0.641E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2012586E-01 (-0.1170527E+01) number of electron 559.9999922 magnetization augmentation part 34.6885133 magnetization free energy = -0.666475447075E+03 energy without entropy= -0.666475447075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2466540E-01 (-0.2842212E-01) number of electron 559.9999922 magnetization augmentation part 34.6861215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 0.9873 free energy = -0.666500112476E+03 energy without entropy= -0.666500112476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1727396E-02 (-0.6981467E-03) number of electron 559.9999922 magnetization augmentation part 34.6867558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 1.0580 1.7001 free energy = -0.666498385081E+03 energy without entropy= -0.666498385081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4879319E-03 (-0.4204081E-03) number of electron 559.9999922 magnetization augmentation part 34.6873462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.0395 0.9614 0.9614 free energy = -0.666497897149E+03 energy without entropy= -0.666497897149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5452530E-05 (-0.6849952E-04) number of electron 559.9999922 magnetization augmentation part 34.6873462 magnetization free energy = -0.666497891696E+03 energy without entropy= -0.666497891696E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8762 2 -38.6972 3 -38.7859 4 -38.7859 5 -37.6161 6 -39.5537 7 -38.6249 8 -38.6249 9 -43.0895 10 -43.0895 11 -43.8937 12 -43.8937 13 -44.5186 14 -44.0914 15 -43.3035 16 -43.3035 17 -97.9087 18 -97.9087 19 -97.8954 20 -97.8954 21 -99.2412 22 -99.2412 23 -98.9085 24 -98.9085 25 -97.4746 26 -96.8558 27 -96.6163 28 -96.6163 29 -98.1788 30 -98.1624 31 -96.5206 32 -96.5206 33 -77.8831 34 -77.8831 35 -77.5158 36 -77.5158 37 -77.5540 38 -77.5540 39 -77.2904 40 -77.2904 41 -77.4292 42 -77.4292 43 -77.3528 44 -77.3528 45 -77.7650 46 -77.7650 47 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----------------------------------------------------------------------------------------------- -.749E+02 0.587E-10 0.997E+02 -.568E-12 0.125E-12 -.143E-11 0.749E+02 0.000E+00 -.990E+02 -.761E-02 0.254E-11 -.774E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99827 8.02780 3.94887 0.012052 0.000000 -0.015185 4.53321 8.02780 6.48185 0.026698 0.000000 -0.047784 5.48654 13.27780 6.09675 0.010937 0.002771 0.029008 5.48654 2.77780 6.09675 0.010937 -0.002771 0.029008 1.56237 0.00000 8.24346 -0.007707 0.000000 0.010400 3.07682 0.00000 3.60369 0.017830 0.000000 0.044440 3.05247 4.85503 4.32822 -0.008009 -0.021197 0.010393 3.05247 11.20057 4.32822 -0.008009 0.021197 0.010393 8.79055 11.88356 5.17687 -0.023764 -0.042301 0.011711 8.79055 4.17204 5.17687 -0.023764 0.042301 0.011711 1.75046 3.57411 1.51382 -0.049358 -0.070548 0.155304 1.75046 12.48149 1.51382 -0.049358 0.070548 0.155304 1.36031 8.02780 1.62478 0.197186 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7.30634 3.22267 3.04208 0.006959 -0.020034 0.055438 7.30634 12.83293 3.04208 0.006959 0.020034 0.055438 5.41530 0.00000 5.51287 -0.009490 0.000000 0.078040 4.07338 0.00000 6.30949 0.047205 0.000000 0.058727 ----------------------------------------------------------------------------------- total drift: -0.012314 0.000000 -0.014154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9359461770 eV energy without entropy= -675.9359461770 energy(sigma->0) = -675.93594618 d Force = 0.4391879E-01[ 0.292E-01, 0.587E-01] d Energy = 0.4360667E-01 0.312E-03 d Force = 0.2616596E+02[ 0.263E+02, 0.261E+02] d Ewald = 0.2616602E+02-0.533E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043607 1 .order -0.043919 -0.058671 -0.029166 (g-gl).g = 0.172E+00 g.g = 0.176E+00 gl.gl = 0.195E+00 g(Force) = 0.176E+00 g(Stress)= 0.000E+00 ortho =-0.254E-03 gamma = 0.88261 trial = 0.33472 opt step = 0.66560 (harmonic = 0.66560) maximal distance =0.02338099 next E = -675.950674 (d E = -0.05833) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9085653E-02 (-0.1142777E+01) number of electron 559.9999934 magnetization augmentation part 34.6925861 magnetization free energy = -0.666488811496E+03 energy without entropy= -0.666488811496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2414952E-01 (-0.2781799E-01) number of electron 559.9999934 magnetization augmentation part 34.6903619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 0.9929 free energy = -0.666512961021E+03 energy without entropy= -0.666512961021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1735081E-02 (-0.6764778E-03) number of electron 559.9999934 magnetization augmentation part 34.6909520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 1.0465 1.7476 free energy = -0.666511225939E+03 energy without entropy= -0.666511225939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4960508E-03 (-0.4199716E-03) number of electron 559.9999934 magnetization augmentation part 34.6914897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.0695 0.9654 0.9654 free energy = -0.666510729889E+03 energy without entropy= -0.666510729889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9241136E-05 (-0.7131091E-04) number of electron 559.9999934 magnetization augmentation part 34.6914897 magnetization free energy = -0.666510720648E+03 energy without entropy= -0.666510720648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8802 2 -38.6921 3 -38.7775 4 -38.7775 5 -37.6413 6 -39.5526 7 -38.6269 8 -38.6269 9 -43.0723 10 -43.0723 11 -43.8932 12 -43.8932 13 -44.5379 14 -44.0843 15 -43.2752 16 -43.2752 17 -97.9069 18 -97.9069 19 -97.8877 20 -97.8877 21 -99.2487 22 -99.2487 23 -98.9062 24 -98.9062 25 -97.4489 26 -96.8522 27 -96.6166 28 -96.6166 29 -98.1763 30 -98.1618 31 -96.5313 32 -96.5313 33 -77.8787 34 -77.8787 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0.688E+00 -.235E-02 -.708E-13 0.918E-03 ----------------------------------------------------------------------------------------------- -.737E+02 0.252E-10 0.104E+03 0.227E-12 0.135E-12 0.128E-11 0.738E+02 0.000E+00 -.103E+03 -.157E-01 0.153E-11 -.781E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99707 8.02780 3.94568 0.025824 0.000000 -0.008742 4.53344 8.02780 6.47756 0.019158 0.000000 -0.038211 5.48819 13.27747 6.10110 0.015105 0.010498 0.022927 5.48819 2.77813 6.10110 0.015105 -0.010498 0.022927 1.56297 0.00000 8.24599 0.000931 0.000000 0.020649 3.08190 0.00000 3.59947 0.008692 0.000000 0.061421 3.04987 4.85391 4.33579 0.002985 -0.023369 -0.003387 3.04987 11.20169 4.33579 0.002985 0.023369 -0.003387 8.79246 11.88217 5.17814 -0.041414 -0.020423 -0.001313 8.79246 4.17343 5.17814 -0.041414 0.020423 -0.001313 1.75255 3.57491 1.51564 -0.053319 -0.114827 0.135921 1.75255 12.48069 1.51564 -0.053319 0.114827 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14.05559 3.99712 0.034056 -0.049236 -0.011838 7.30588 3.22478 3.04431 0.010351 -0.038864 0.064036 7.30588 12.83082 3.04431 0.010351 0.038864 0.064036 5.41630 0.00000 5.51014 -0.067556 0.000000 0.222243 4.07016 0.00000 6.30749 0.142208 0.000000 0.068338 ----------------------------------------------------------------------------------- total drift: 0.015871 0.000000 -0.120186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9496578706 eV energy without entropy= -675.9496578706 energy(sigma->0) = -675.94965787 d Force = 0.1365399E-01[-0.152E-02, 0.288E-01] d Energy = 0.1371169E-01-0.577E-04 d Force = 0.2606018E+02[ 0.262E+02, 0.260E+02] d Ewald = 0.2606029E+02-0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6632127E-02 (-0.1459470E+01) number of electron 559.9999941 magnetization augmentation part 34.7129180 magnetization free energy = -0.666517362015E+03 energy without entropy= -0.666517362015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3223850E-01 (-0.3715816E-01) number of electron 559.9999941 magnetization augmentation part 34.7069334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9369 0.9369 free energy = -0.666549600515E+03 energy without entropy= -0.666549600515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2206641E-02 (-0.9072346E-03) number of electron 559.9999941 magnetization augmentation part 34.7086437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 1.0615 1.8434 free energy = -0.666547393875E+03 energy without entropy= -0.666547393875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6779490E-03 (-0.6369231E-03) number of electron 559.9999941 magnetization augmentation part 34.7108624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 2.2042 0.9645 0.9645 free energy = -0.666546715926E+03 energy without entropy= -0.666546715926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2952878E-04 (-0.1211447E-03) number of electron 559.9999941 magnetization augmentation part 34.7095638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.5825 1.0626 1.0626 0.8031 free energy = -0.666546686397E+03 energy without entropy= -0.666546686397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2602475E-04 (-0.3201568E-04) number of electron 559.9999941 magnetization augmentation part 34.7095638 magnetization free energy = -0.666546712422E+03 energy without entropy= -0.666546712422E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8944 2 -38.6792 3 -38.7901 4 -38.7901 5 -37.6478 6 -39.5563 7 -38.6223 8 -38.6223 9 -43.0934 10 -43.0934 11 -43.8772 12 -43.8772 13 -44.5217 14 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0.028353 1.25784 1.15916 0.92315 0.065941 0.070436 -0.109451 1.25784 14.89644 0.92315 0.065941 -0.070436 -0.109451 2.80762 1.52992 0.70260 -0.100328 0.014367 -0.144023 2.80762 14.52568 0.70260 -0.100328 -0.014367 -0.144023 7.54855 1.99994 3.99966 0.029381 0.083223 -0.031310 7.54855 14.05566 3.99966 0.029381 -0.083223 -0.031310 7.30558 3.22633 3.04772 -0.029735 -0.036334 -0.000784 7.30558 12.82927 3.04772 -0.029735 0.036334 -0.000784 5.41619 0.00000 5.51106 -0.027147 0.000000 0.079255 4.06922 0.00000 6.30657 0.101880 0.000000 0.044546 ----------------------------------------------------------------------------------- total drift: -0.135697 -0.000000 -0.034816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9847908909 eV energy without entropy= -675.9847908909 energy(sigma->0) = -675.98479089 d Force = 0.3477077E-01[ 0.133E-01, 0.563E-01] d Energy = 0.3513302E-01-0.362E-03 d Force = 0.2733328E+02[ 0.274E+02, 0.272E+02] d Ewald = 0.2733317E+02 0.110E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.035133 1 .order -0.034771 -0.056260 -0.013282 (g-gl).g = 0.172E+00 g.g = 0.165E+00 gl.gl = 0.176E+00 g(Force) = 0.165E+00 g(Stress)= 0.000E+00 ortho =-0.461E-02 gamma = 0.98179 trial = 0.35025 opt step = 0.45848 (harmonic = 0.45848) maximal distance =0.02033199 next E = -675.986481 (d E = -0.03682) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3003047E-03 (-0.1399896E+00) number of electron 559.9999942 magnetization augmentation part 34.7157087 magnetization free energy = -0.666546386092E+03 energy without entropy= -0.666546386092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3122619E-02 (-0.3593200E-02) number of electron 559.9999942 magnetization augmentation part 34.7135718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.666549508711E+03 energy without entropy= -0.666549508711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1947868E-03 (-0.8680754E-04) number of electron 559.9999942 magnetization augmentation part 34.7145296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 1.0600 1.8639 free energy = -0.666549313924E+03 energy without entropy= -0.666549313924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4369672E-04 (-0.5934523E-04) number of electron 559.9999942 magnetization augmentation part 34.7145296 magnetization free energy = -0.666549270228E+03 energy without entropy= -0.666549270228E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8990 2 -38.6753 3 -38.7957 4 -38.7957 5 -37.6483 6 -39.5582 7 -38.6211 8 -38.6211 9 -43.1011 10 -43.1011 11 -43.8726 12 -43.8726 13 -44.5161 14 -44.1169 15 -43.2910 16 -43.2910 17 -97.9252 18 -97.9252 19 -97.8665 20 -97.8665 21 -99.2382 22 -99.2382 23 -98.8925 24 -98.8925 25 -97.4258 26 -96.8515 27 -96.6281 28 -96.6281 29 -98.1850 30 -98.1720 31 -96.5449 32 -96.5449 33 -77.9081 34 -77.9081 35 -77.5051 36 -77.5051 37 -77.5961 38 -77.5961 39 -77.2823 40 -77.2823 41 -77.3857 42 -77.3857 43 -77.3338 44 -77.3338 45 -77.7958 46 -77.7958 47 -77.4249 48 -77.4249 49 -76.9551 50 -79.9944 51 -78.8148 52 -78.8148 53 -76.9360 54 -76.9360 55 -78.8648 56 -78.8648 57 -78.8119 58 -78.8119 59 -79.1834 60 -78.7442 61 -78.7442 62 -78.7582 63 -78.7582 64 -78.8410 65 -78.8410 66 -78.8892 67 -78.8892 68 -78.9345 69 -78.9345 70 -78.2670 71 -78.2670 72 -78.9285 73 -78.9285 74 -78.2615 75 -78.2615 76 -80.3839 77 -76.6211 78 -79.4304 79 -79.4304 80 -78.1311 81 -78.1311 82 -79.5192 83 -79.5192 84 -79.2238 85 -79.2238 86 -78.3977 87 -40.9800 88 -41.0194 89 -42.8756 90 -43.9832 91 -41.7577 92 -41.7577 93 -42.1042 94 -42.1042 95 -40.7534 96 -40.7534 97 -40.8436 98 -40.8436 99 -42.5904 100 -42.5904 101 -41.5657 102 -41.5657 103 -42.4105 104 -42.4105 105 -41.5105 106 -41.5105 107 -42.6354 108 -42.6598 109 -43.1700 110 -44.4073 111 -40.6476 112 -40.6340 113 -41.8760 114 -41.8760 115 -43.2081 116 -43.2081 117 -41.8051 118 -41.8051 119 -42.2776 120 -42.2776 121 -42.8884 122 -42.8884 123 -42.8005 124 -42.8005 125 -42.8122 126 -42.8122 127 -42.3456 128 -42.3456 129 -42.3713 130 -42.2169 E-fermi : -2.9719 XC(G=0): -4.1997 alpha+bet : -3.3226 Fermi energy: -2.9718704086 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.0424 0.00000 302 3.0554 0.00000 303 3.1346 0.00000 304 3.1394 0.00000 305 3.2015 0.00000 306 3.2042 0.00000 307 3.2255 0.00000 308 3.2853 0.00000 309 3.3936 0.00000 310 3.4193 0.00000 311 3.4503 0.00000 312 3.4986 0.00000 313 3.5881 0.00000 314 3.6363 0.00000 315 3.6406 0.00000 316 3.6915 0.00000 317 3.7276 0.00000 318 3.7334 0.00000 319 3.7483 0.00000 320 3.7813 0.00000 321 3.7872 0.00000 322 3.8265 0.00000 323 3.8490 0.00000 324 3.8585 0.00000 325 3.8919 0.00000 326 3.9172 0.00000 327 3.9447 0.00000 328 3.9807 0.00000 329 3.9917 0.00000 330 4.0415 0.00000 331 4.0466 0.00000 332 4.0823 0.00000 333 4.1047 0.00000 334 4.1462 0.00000 335 4.1570 0.00000 336 4.1844 0.00000 337 4.2447 0.00000 338 4.2451 0.00000 339 4.3402 0.00000 340 4.3412 0.00000 341 4.3639 0.00000 342 4.4113 0.00000 343 4.4130 0.00000 344 4.4356 0.00000 345 4.4549 0.00000 346 4.4748 0.00000 347 4.4995 0.00000 348 4.5034 0.00000 349 4.5241 0.00000 350 4.5417 0.00000 351 4.6215 0.00000 352 4.6237 0.00000 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-22.3415 2.00000 49 -22.2415 2.00000 50 -22.2406 2.00000 51 -22.1560 2.00000 52 -22.1557 2.00000 53 -22.0875 2.00000 54 -22.0858 2.00000 55 -21.9849 2.00000 56 -21.9749 2.00000 57 -21.8302 2.00000 58 -21.8293 2.00000 59 -21.6484 2.00000 60 -21.6138 2.00000 61 -21.6110 2.00000 62 -21.3002 2.00000 63 -17.9103 2.00000 64 -17.7701 2.00000 65 -17.0216 2.00000 66 -16.4497 2.00000 67 -16.4217 2.00000 68 -16.3843 2.00000 69 -16.3095 2.00000 70 -16.2061 2.00000 71 -15.8543 2.00000 72 -15.7079 2.00000 73 -15.6860 2.00000 74 -15.1784 2.00000 75 -15.1377 2.00000 76 -15.1004 2.00000 77 -15.0998 2.00000 78 -15.0923 2.00000 79 -15.0886 2.00000 80 -15.0692 2.00000 81 -15.0411 2.00000 82 -15.0228 2.00000 83 -15.0181 2.00000 84 -15.0025 2.00000 85 -14.9224 2.00000 86 -14.9091 2.00000 87 -14.9040 2.00000 88 -14.8916 2.00000 89 -14.8721 2.00000 90 -14.8228 2.00000 91 -14.8184 2.00000 92 -13.9767 2.00000 93 -13.9036 2.00000 94 -13.8990 2.00000 95 -13.3865 2.00000 96 -13.2265 2.00000 97 -13.1249 2.00000 98 -12.9948 2.00000 99 -12.9670 2.00000 100 -12.5337 2.00000 101 -12.2074 2.00000 102 -12.1659 2.00000 103 -12.0772 2.00000 104 -12.0658 2.00000 105 -12.0338 2.00000 106 -12.0198 2.00000 107 -11.7227 2.00000 108 -11.7047 2.00000 109 -11.7041 2.00000 110 -11.6026 2.00000 111 -11.5788 2.00000 112 -11.3923 2.00000 113 -11.3860 2.00000 114 -11.2166 2.00000 115 -11.1629 2.00000 116 -11.1618 2.00000 117 -11.1433 2.00000 118 -11.1258 2.00000 119 -11.0087 2.00000 120 -10.9705 2.00000 121 -10.9111 2.00000 122 -10.8043 2.00000 123 -10.7761 2.00000 124 -10.6583 2.00000 125 -10.6205 2.00000 126 -10.6044 2.00000 127 -10.4480 2.00000 128 -10.3467 2.00000 129 -10.3396 2.00000 130 -10.1764 2.00000 131 -10.1757 2.00000 132 -9.9777 2.00000 133 -9.9445 2.00000 134 -9.9286 2.00000 135 -9.8483 2.00000 136 -9.8237 2.00000 137 -9.7471 2.00000 138 -9.7430 2.00000 139 -9.5451 2.00000 140 -9.5098 2.00000 141 -9.5031 2.00000 142 -9.4935 2.00000 143 -9.4664 2.00000 144 -9.4444 2.00000 145 -9.4099 2.00000 146 -9.2474 2.00000 147 -9.2088 2.00000 148 -9.1420 2.00000 149 -9.1142 2.00000 150 -9.0470 2.00000 151 -9.0373 2.00000 152 -9.0052 2.00000 153 -8.9498 2.00000 154 -8.8829 2.00000 155 -8.8792 2.00000 156 -8.8607 2.00000 157 -8.8105 2.00000 158 -8.6606 2.00000 159 -8.6042 2.00000 160 -8.4398 2.00000 161 -8.4144 2.00000 162 -8.2578 2.00000 163 -8.2485 2.00000 164 -8.2133 2.00000 165 -8.1451 2.00000 166 -7.9219 2.00000 167 -7.8021 2.00000 168 -7.7589 2.00000 169 -7.6147 2.00000 170 -7.5218 2.00000 171 -7.4992 2.00000 172 -7.4117 2.00000 173 -7.3970 2.00000 174 -7.3621 2.00000 175 -7.3032 2.00000 176 -7.2741 2.00000 177 -7.2306 2.00000 178 -7.1711 2.00000 179 -7.1676 2.00000 180 -7.1354 2.00000 181 -7.1223 2.00000 182 -7.0586 2.00000 183 -7.0294 2.00000 184 -7.0130 2.00000 185 -7.0071 2.00000 186 -6.9261 2.00000 187 -6.8446 2.00000 188 -6.8116 2.00000 189 -6.7684 2.00000 190 -6.7565 2.00000 191 -6.7326 2.00000 192 -6.7106 2.00000 193 -6.6207 2.00000 194 -6.5165 2.00000 195 -6.4735 2.00000 196 -6.4487 2.00000 197 -6.4145 2.00000 198 -6.4090 2.00000 199 -6.4042 2.00000 200 -6.3436 2.00000 201 -6.3032 2.00000 202 -6.2472 2.00000 203 -6.2382 2.00000 204 -6.1922 2.00000 205 -6.1723 2.00000 206 -6.1566 2.00000 207 -6.1132 2.00000 208 -6.0684 2.00000 209 -6.0296 2.00000 210 -6.0064 2.00000 211 -5.9909 2.00000 212 -5.9824 2.00000 213 -5.9205 2.00000 214 -5.8988 2.00000 215 -5.8645 2.00000 216 -5.8621 2.00000 217 -5.8313 2.00000 218 -5.8109 2.00000 219 -5.7857 2.00000 220 -5.7807 2.00000 221 -5.7383 2.00000 222 -5.7348 2.00000 223 -5.6305 2.00000 224 -5.6257 2.00000 225 -5.5656 2.00000 226 -5.5344 2.00000 227 -5.5156 2.00000 228 -5.4868 2.00000 229 -5.4767 2.00000 230 -5.4424 2.00000 231 -5.4316 2.00000 232 -5.4185 2.00000 233 -5.4017 2.00000 234 -5.3906 2.00000 235 -5.3507 2.00000 236 -5.3431 2.00000 237 -5.3066 2.00000 238 -5.2534 2.00000 239 -5.2368 2.00000 240 -5.2138 2.00000 241 -5.1942 2.00000 242 -5.1711 2.00000 243 -5.0955 2.00000 244 -5.0906 2.00000 245 -4.9850 2.00000 246 -4.9097 2.00000 247 -4.8673 2.00000 248 -4.8228 2.00000 249 -4.7350 2.00000 250 -4.7124 2.00000 251 -4.6880 2.00000 252 -4.6570 2.00000 253 -4.5803 2.00000 254 -4.5738 2.00000 255 -4.5528 2.00000 256 -4.4620 2.00000 257 -4.4487 2.00000 258 -4.3307 2.00000 259 -4.3284 2.00000 260 -4.3044 2.00000 261 -4.2704 2.00000 262 -4.2349 2.00000 263 -4.2064 2.00000 264 -4.1952 2.00000 265 -4.1557 2.00000 266 -4.1541 2.00000 267 -4.1155 2.00000 268 -4.1110 2.00000 269 -4.0482 2.00000 270 -3.9519 2.00000 271 -3.9422 2.00000 272 -3.9097 2.00000 273 -3.8972 2.00000 274 -3.8898 2.00000 275 -3.7435 2.00000 276 -3.7315 2.00000 277 -3.7095 2.00000 278 -3.6737 2.00000 279 -3.6013 2.00000 280 -3.2957 2.00000 281 0.6642 0.00000 282 0.7298 0.00000 283 1.2498 0.00000 284 1.3057 0.00000 285 1.5285 0.00000 286 1.5919 0.00000 287 1.8176 0.00000 288 1.9733 0.00000 289 1.9811 0.00000 290 2.2339 0.00000 291 2.2572 0.00000 292 2.4144 0.00000 293 2.4775 0.00000 294 2.4927 0.00000 295 2.6734 0.00000 296 2.8022 0.00000 297 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----------------------------------------------------------------------------------- total drift: -0.227084 0.000000 0.078932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9870762888 eV energy without entropy= -675.9870762888 energy(sigma->0) = -675.98707629 d Force = 0.1869964E-02[-0.364E-03, 0.410E-02] d Energy = 0.2285398E-02-0.415E-03 d Force = 0.8483377E+01[ 0.849E+01, 0.847E+01] d Ewald = 0.8483373E+01 0.366E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1486247E-01 (-0.4792179E+00) number of electron 559.9999941 magnetization augmentation part 34.7224535 magnetization free energy = -0.666564176393E+03 energy without entropy= -0.666564176393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1062057E-01 (-0.1233298E-01) number of electron 559.9999941 magnetization augmentation part 34.7234172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 0.9383 free energy = -0.666574796966E+03 energy without entropy= -0.666574796966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6829681E-03 (-0.2890838E-03) number of electron 559.9999941 magnetization augmentation part 34.7215115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 1.1286 1.4873 free energy = -0.666574113998E+03 energy without entropy= -0.666574113998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1862093E-03 (-0.1629434E-03) number of electron 559.9999941 magnetization augmentation part 34.7207423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 1.9578 1.0175 1.0175 free energy = -0.666573927789E+03 energy without entropy= -0.666573927789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6791983E-05 (-0.2747771E-04) number of electron 559.9999941 magnetization augmentation part 34.7207423 magnetization free energy = -0.666573934581E+03 energy without entropy= -0.666573934581E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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pair interactions contributing to vdW energy: 1251849 Edisp (eV): -9.43737 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 101072.55690 99869.06286************ 0.00000 0.00000 671.30588 Hartree109954.07297109484.96297-99295.41169 0.00000 -0.00000 410.65324 E(xc) -2505.09533 -2508.70845 -2506.52944 -0.00000 -0.00000 2.50531 Local ************************204715.79550 0.00000 0.00000 -1022.05935 n-local -664.39399 -680.07962 -682.32889 0.00000 0.00000 -4.47787 augment 148.63500 164.18999 160.71884 -0.00000 0.00000 -3.00315 Kinetic 10105.90338 10342.51669 10262.44371 -0.00000 -0.00001 -56.43967 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.99114 -9.76628 -8.45326 0.00000 -0.00000 0.67069 ------------------------------------------------------------------------------------- Total 0.41341 4.58201 1.45239 0.00000 0.00000 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6.06176 6.67817 0.07119 0.033036 0.002858 0.019813 6.06176 9.37743 0.07119 0.033036 -0.002858 0.019813 1.25825 1.16447 0.91610 0.080781 0.055740 -0.111582 1.25825 14.89113 0.91610 0.080781 -0.055740 -0.111582 2.80745 1.53402 0.69195 -0.022083 -0.022724 -0.114255 2.80745 14.52158 0.69195 -0.022083 0.022724 -0.114255 7.55321 2.00155 4.00105 -0.002020 -0.017231 -0.017092 7.55321 14.05405 4.00105 -0.002020 0.017231 -0.017092 7.30459 3.22695 3.05009 -0.013067 -0.050646 0.017041 7.30459 12.82865 3.05009 -0.013067 0.050646 0.017041 5.41585 0.00000 5.51243 0.019568 0.000000 -0.075406 4.07006 0.00000 6.30647 -0.022711 0.000000 0.011806 ----------------------------------------------------------------------------------- total drift: -0.131221 0.000000 0.083098 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0113021264 eV energy without entropy= -676.0113021264 energy(sigma->0) = -676.01130213 d Force = 0.2372953E-01[ 0.165E-01, 0.310E-01] d Energy = 0.2422584E-01-0.496E-03 d Force = 0.2956232E+02[ 0.296E+02, 0.295E+02] d Ewald = 0.2956230E+02 0.203E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024226 1 .order -0.023730 -0.030996 -0.016463 (g-gl).g = 0.784E-01 g.g = 0.849E-01 gl.gl = 0.165E+00 g(Force) = 0.849E-01 g(Stress)= 0.000E+00 ortho =-0.337E-02 gamma = 0.47446 trial = 0.37189 opt step = 0.67851 (harmonic = 0.79314) maximal distance =0.01990779 next E = -676.018367 (d E = -0.03129) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2069922E-02 (-0.3249113E+00) number of electron 559.9999936 magnetization augmentation part 34.7269785 magnetization free energy = -0.666575997711E+03 energy without entropy= -0.666575997711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7236487E-02 (-0.8324007E-02) number of electron 559.9999936 magnetization augmentation part 34.7279201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 0.9474 free energy = -0.666583234198E+03 energy without entropy= -0.666583234198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4604446E-03 (-0.1898500E-03) number of electron 559.9999936 magnetization augmentation part 34.7263935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 1.1013 1.5609 free energy = -0.666582773753E+03 energy without entropy= -0.666582773753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1212864E-03 (-0.1078267E-03) number of electron 559.9999936 magnetization augmentation part 34.7257638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 2.0218 1.0178 1.0178 free energy = -0.666582652467E+03 energy without entropy= -0.666582652467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6415044E-05 (-0.1807610E-04) number of electron 559.9999936 magnetization augmentation part 34.7257638 magnetization free energy = -0.666582658882E+03 energy without entropy= -0.666582658882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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of pair interactions contributing to vdW energy: 1251881 Edisp (eV): -9.43700 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 101045.96680 99840.10852************ -0.00000 0.00000 675.27015 Hartree109924.93404109456.33734-99262.36675 0.00000 -0.00000 411.96456 E(xc) -2505.17234 -2508.79181 -2506.62083 -0.00000 -0.00000 2.50549 Local ************************204650.98839 0.00000 -0.00000 -1027.06634 n-local -664.64610 -680.14016 -682.61029 0.00000 0.00000 -4.40039 augment 148.62993 164.25229 160.73089 -0.00000 0.00000 -2.99090 Kinetic 10105.80434 10343.26415 10262.93008 -0.00000 -0.00001 -56.38635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.99067 -9.75366 -8.45982 0.00000 -0.00000 0.67029 ------------------------------------------------------------------------------------- Total 1.28320 5.23630 0.91454 0.00000 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-0.000850 0.072781 6.05947 6.67923 0.07313 0.044538 0.005895 0.019204 6.05947 9.37637 0.07313 0.044538 -0.005895 0.019204 1.25900 1.16769 0.91178 0.068112 0.026385 -0.098852 1.25900 14.88791 0.91178 0.068112 -0.026385 -0.098852 2.80678 1.53617 0.68572 0.047975 -0.049316 -0.092147 2.80678 14.51943 0.68572 0.047975 0.049316 -0.092147 7.55574 2.00290 4.00154 -0.025885 -0.109612 -0.000007 7.55574 14.05270 4.00154 -0.025885 0.109612 -0.000007 7.30384 3.22707 3.05119 0.011455 -0.063508 0.048938 7.30384 12.82853 3.05119 0.011455 0.063508 0.048938 5.41559 0.00000 5.51332 0.049250 0.000000 -0.167867 4.07100 0.00000 6.30663 -0.116678 0.000000 -0.009072 ----------------------------------------------------------------------------------- total drift: -0.156423 0.000000 0.119534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0196578493 eV energy without entropy= -676.0196578493 energy(sigma->0) = -676.01965785 d Force = 0.8334388E-02[ 0.310E-02, 0.136E-01] d Energy = 0.8355723E-02-0.213E-04 d Force = 0.2443907E+02[ 0.245E+02, 0.244E+02] d Ewald = 0.2443906E+02 0.807E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1673387E-01 (-0.3744051E+00) number of electron 559.9999925 magnetization augmentation part 34.7197974 magnetization free energy = -0.666599386334E+03 energy without entropy= -0.666599386334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7803715E-02 (-0.9109817E-02) number of electron 559.9999925 magnetization augmentation part 34.7244611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 0.8845 free energy = -0.666607190049E+03 energy without entropy= -0.666607190049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5286270E-03 (-0.2133576E-03) number of electron 559.9999925 magnetization augmentation part 34.7218690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 1.0284 1.7902 free energy = -0.666606661422E+03 energy without entropy= -0.666606661422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1925577E-03 (-0.1675371E-03) number of electron 559.9999925 magnetization augmentation part 34.7192851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.1161 0.9380 0.8638 free energy = -0.666606468864E+03 energy without entropy= -0.666606468864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1048429E-05 (-0.2927215E-04) number of electron 559.9999925 magnetization augmentation part 34.7192851 magnetization free energy = -0.666606467816E+03 energy without entropy= -0.666606467816E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9073 2 -38.6598 3 -38.7995 4 -38.7995 5 -37.6843 6 -39.5542 7 -38.6140 8 -38.6140 9 -43.0975 10 -43.0975 11 -43.8499 12 -43.8499 13 -44.4855 14 -44.1378 15 -43.2995 16 -43.2995 17 -97.9386 18 -97.9386 19 -97.8578 20 -97.8578 21 -99.2521 22 -99.2521 23 -98.8869 24 -98.8869 25 -97.4190 26 -96.8540 27 -96.6452 28 -96.6452 29 -98.2027 30 -98.1531 31 -96.5402 32 -96.5402 33 -77.8833 34 -77.8833 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-.814E+02 0.114E-13 0.491E+02 0.816E+01 0.000E+00 0.639E+00 0.926E-04 -.658E-13 -.548E-03 ----------------------------------------------------------------------------------------------- -.730E+02 0.489E-10 0.109E+03 -.441E-12 -.543E-13 -.335E-11 0.728E+02 0.000E+00 -.109E+03 0.429E-01 0.255E-11 -.417E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99735 8.02780 3.93645 0.037250 0.000000 -0.005127 4.53523 8.02780 6.46308 -0.001986 0.000000 -0.020866 5.49320 13.27745 6.11347 -0.001805 0.004752 -0.008846 5.49320 2.77815 6.11347 -0.001805 -0.004752 -0.008846 1.56502 0.00000 8.25562 0.017078 0.000000 0.034134 3.09599 0.00000 3.59471 -0.014538 0.000000 0.063868 3.04470 4.84788 4.35560 0.041094 -0.033487 -0.008434 3.04470 11.20772 4.35560 0.041094 0.033487 -0.008434 8.79280 11.87848 5.18039 -0.033226 0.050192 0.008754 8.79280 4.17712 5.18039 -0.033226 -0.050192 0.008754 1.75613 3.56637 1.53104 0.092933 -0.047500 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-0.009451 -0.057624 -0.002188 7.55775 14.05271 4.00199 -0.009451 0.057624 -0.002188 7.30330 3.22646 3.05272 -0.000074 -0.045565 0.016270 7.30330 12.82914 3.05272 -0.000074 0.045565 0.016270 5.41592 0.00000 5.51223 0.025664 0.000000 -0.102609 4.07053 0.00000 6.30667 -0.076735 0.000000 -0.003017 ----------------------------------------------------------------------------------- total drift: -0.123019 0.000000 0.100239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0438285905 eV energy without entropy= -676.0438285905 energy(sigma->0) = -676.04382859 d Force = 0.2409829E-01[ 0.196E-01, 0.286E-01] d Energy = 0.2417074E-01-0.724E-04 d Force = 0.3586060E+02[ 0.359E+02, 0.358E+02] d Ewald = 0.3586063E+02-0.222E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024171 1 .order -0.024098 -0.028574 -0.019622 (g-gl).g = 0.101E+00 g.g = 0.110E+00 gl.gl = 0.849E-01 g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho = 0.101E-01 gamma = 1.18910 trial = 0.23348 opt step = 0.74522 (harmonic = 0.74522) maximal distance =0.03056274 next E = -676.065260 (d E = -0.04560) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1438547E-01 (-0.1799572E+01) number of electron 559.9999903 magnetization augmentation part 34.7071815 magnetization free energy = -0.666592083392E+03 energy without entropy= -0.666592083392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3786844E-01 (-0.4433188E-01) number of electron 559.9999903 magnetization augmentation part 34.7184383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 0.8740 free energy = -0.666629951833E+03 energy without entropy= -0.666629951833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2628072E-02 (-0.1048221E-02) number of electron 559.9999903 magnetization augmentation part 34.7114694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 1.0305 1.7703 free energy = -0.666627323762E+03 energy without entropy= -0.666627323762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1077881E-02 (-0.8332147E-03) number of electron 559.9999903 magnetization augmentation part 34.7051283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.1169 0.9299 0.8679 free energy = -0.666626245881E+03 energy without entropy= -0.666626245881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5062702E-04 (-0.1463838E-03) number of electron 559.9999903 magnetization augmentation part 34.7066046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 2.4296 0.9728 0.9728 0.8337 free energy = -0.666626195254E+03 energy without entropy= -0.666626195254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4892929E-05 (-0.5095788E-04) number of electron 559.9999903 magnetization augmentation part 34.7066046 magnetization free energy = -0.666626200147E+03 energy without entropy= -0.666626200147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9255 2 -38.6482 3 -38.8123 4 -38.8123 5 -37.6943 6 -39.5645 7 -38.6250 8 -38.6250 9 -43.1126 10 -43.1126 11 -43.8386 12 -43.8386 13 -44.4610 14 -44.1348 15 -43.3059 16 -43.3059 17 -97.9495 18 -97.9495 19 -97.8654 20 -97.8654 21 -99.2641 22 -99.2641 23 -98.8928 24 -98.8928 25 -97.4104 26 -96.8585 27 -96.6704 28 -96.6704 29 -98.2390 30 -98.1492 31 -96.5551 32 -96.5551 33 -77.8481 34 -77.8481 35 -77.5589 36 -77.5589 37 -77.5952 38 -77.5952 39 -77.3278 40 -77.3278 41 -77.3718 42 -77.3718 43 -77.3684 44 -77.3684 45 -77.7992 46 -77.7992 47 -77.4280 48 -77.4280 49 -76.9405 50 -80.0361 51 -78.8563 52 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-.300E-12 -.192E-11 0.734E+02 0.000E+00 -.110E+03 0.921E-01 0.145E-11 -.206E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99888 8.02780 3.93340 0.036549 0.000000 -0.002918 4.53593 8.02780 6.45771 -0.016030 0.000000 -0.006181 5.49470 13.27769 6.11701 -0.003207 0.001105 0.001566 5.49470 2.77791 6.11701 -0.003207 -0.001105 0.001566 1.56608 0.00000 8.25990 0.020669 0.000000 0.039588 3.10027 0.00000 3.59569 -0.032001 0.000000 0.049395 3.04433 4.84473 4.36156 0.043240 -0.024605 -0.009856 3.04433 11.21087 4.36156 0.043240 0.024605 -0.009856 8.79116 11.87835 5.18073 -0.012492 0.064517 0.030743 8.79116 4.17725 5.18073 -0.012492 -0.064517 0.030743 1.75857 3.56047 1.53833 0.143638 0.016567 0.022329 1.75857 12.49513 1.53833 0.143638 -0.016567 0.022329 1.38591 8.02780 1.60464 -0.044036 0.000000 -0.027229 5.74177 0.00000 1.48562 -0.013665 0.000000 -0.078967 6.54673 11.88508 9.02318 -0.018943 -0.059644 0.098942 6.54673 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0.00000 5.50985 -0.025061 0.000000 0.041151 4.06950 0.00000 6.30676 0.011824 0.000000 0.012418 ----------------------------------------------------------------------------------- total drift: -0.069458 0.000000 -0.084408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0643126467 eV energy without entropy= -676.0643126467 energy(sigma->0) = -676.06431265 d Force = 0.2050846E-01[-0.199E-02, 0.430E-01] d Energy = 0.2048406E-01 0.244E-04 d Force = 0.7884270E+02[ 0.790E+02, 0.787E+02] d Ewald = 0.7884290E+02-0.204E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8916638E-02 (-0.4694649E+00) number of electron 559.9999900 magnetization augmentation part 34.7031983 magnetization free energy = -0.666635111892E+03 energy without entropy= -0.666635111892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1028250E-01 (-0.1153163E-01) number of electron 559.9999900 magnetization augmentation part 34.7062404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 0.8963 free energy = -0.666645394388E+03 energy without entropy= -0.666645394388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5109896E-03 (-0.2421449E-03) number of electron 559.9999900 magnetization augmentation part 34.7041108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 1.0658 1.6783 free energy = -0.666644883398E+03 energy without entropy= -0.666644883398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1600291E-03 (-0.1674843E-03) number of electron 559.9999900 magnetization augmentation part 34.7023123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 2.0132 1.0110 0.8593 free energy = -0.666644723369E+03 energy without entropy= -0.666644723369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2547320E-04 (-0.2782887E-04) number of electron 559.9999900 magnetization augmentation part 34.7023123 magnetization free energy = -0.666644748842E+03 energy without entropy= -0.666644748842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9352 2 -38.6438 3 -38.8168 4 -38.8168 5 -37.7002 6 -39.5622 7 -38.6239 8 -38.6239 9 -43.1139 10 -43.1139 11 -43.8279 12 -43.8279 13 -44.4466 14 -44.1323 15 -43.3140 16 -43.3140 17 -97.9516 18 -97.9516 19 -97.8708 20 -97.8708 21 -99.2620 22 -99.2620 23 -98.8953 24 -98.8953 25 -97.4105 26 -96.8602 27 -96.6779 28 -96.6779 29 -98.2468 30 -98.1541 31 -96.5619 32 -96.5619 33 -77.8597 34 -77.8597 35 -77.5549 36 -77.5549 37 -77.5998 38 -77.5998 39 -77.3349 40 -77.3349 41 -77.3854 42 -77.3854 43 -77.3582 44 -77.3582 45 -77.8021 46 -77.8021 47 -77.4313 48 -77.4313 49 -76.9381 50 -80.0451 51 -78.8578 52 -78.8578 53 -76.9310 54 -76.9310 55 -78.8487 56 -78.8487 57 -78.8168 58 -78.8168 59 -79.3458 60 -78.6865 61 -78.6865 62 -78.7681 63 -78.7681 64 -78.8332 65 -78.8332 66 -78.9084 67 -78.9084 68 -78.9177 69 -78.9177 70 -78.2934 71 -78.2934 72 -78.9401 73 -78.9401 74 -78.3113 75 -78.3113 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0.00000 0.00000 0.00000 vdW -9.98210 -9.68928 -8.47545 0.00000 -0.00000 0.67210 ------------------------------------------------------------------------------------- Total -0.27789 3.39882 0.44391 0.00000 0.00000 0.08485 in kB -0.12557 1.53579 0.20058 0.00000 0.00000 0.03834 external pressure = 0.54 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.008862 0.000000 -0.040257 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0815448861 eV energy without entropy= -676.0815448861 energy(sigma->0) = -676.08154489 d Force = 0.1698640E-01[ 0.137E-01, 0.203E-01] d Energy = 0.1723224E-01-0.246E-03 d Force = 0.3980695E+02[ 0.399E+02, 0.398E+02] d Ewald = 0.3980696E+02-0.564E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017232 1 .order -0.016986 -0.020290 -0.013683 (g-gl).g = 0.132E+00 g.g = 0.100E+00 gl.gl = 0.110E+00 g(Force) = 0.100E+00 g(Stress)= 0.000E+00 ortho =-0.389E-02 gamma = 1.19246 trial = 0.21213 opt step = 0.65150 (harmonic = 0.65150) maximal distance =0.03446728 next E = -676.095470 (d E = -0.03116) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2582378E-01 (-0.2008506E+01) number of electron 559.9999905 magnetization augmentation part 34.6939832 magnetization free energy = -0.666618899587E+03 energy without entropy= -0.666618899587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4416394E-01 (-0.4957024E-01) number of electron 559.9999905 magnetization augmentation part 34.7008723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8865 0.8865 free energy = -0.666663063527E+03 energy without entropy= -0.666663063527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2347335E-02 (-0.1042702E-02) number of electron 559.9999905 magnetization augmentation part 34.6953175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 1.0695 1.6499 free energy = -0.666660716192E+03 energy without entropy= -0.666660716192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8620394E-03 (-0.7428400E-03) number of electron 559.9999905 magnetization augmentation part 34.6911396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 1.9941 1.0060 0.8560 free energy = -0.666659854152E+03 energy without entropy= -0.666659854152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1126470E-04 (-0.1203220E-03) number of electron 559.9999905 magnetization augmentation part 34.6921181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.4000 1.0320 1.0320 0.8302 free energy = -0.666659865417E+03 energy without entropy= -0.666659865417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4380875E-04 (-0.3924729E-04) number of electron 559.9999905 magnetization augmentation part 34.6921181 magnetization free energy = -0.666659909226E+03 energy without entropy= -0.666659909226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9508 2 -38.6352 3 -38.8216 4 -38.8216 5 -37.7109 6 -39.5504 7 -38.6149 8 -38.6149 9 -43.1097 10 -43.1097 11 -43.8008 12 -43.8008 13 -44.4089 14 -44.1252 15 -43.3321 16 -43.3321 17 -97.9540 18 -97.9540 19 -97.8835 20 -97.8835 21 -99.2550 22 -99.2550 23 -98.8982 24 -98.8982 25 -97.4036 26 -96.8612 27 -96.6867 28 -96.6867 29 -98.2594 30 -98.1591 31 -96.5706 32 -96.5706 33 -77.8777 34 -77.8777 35 -77.5493 36 -77.5493 37 -77.6058 38 -77.6058 39 -77.3502 40 -77.3502 41 -77.4228 42 -77.4228 43 -77.3417 44 -77.3417 45 -77.7966 46 -77.7966 47 -77.4328 48 -77.4328 49 -76.9330 50 -80.0593 51 -78.8584 52 -78.8584 53 -76.9336 54 -76.9336 55 -78.8431 56 -78.8431 57 -78.7970 58 -78.7970 59 -79.3810 60 -78.6774 61 -78.6774 62 -78.7650 63 -78.7650 64 -78.7970 65 -78.7970 66 -78.9037 67 -78.9037 68 -78.9022 69 -78.9022 70 -78.3412 71 -78.3412 72 -78.9480 73 -78.9480 74 -78.2950 75 -78.2950 76 -80.3036 77 -76.6436 78 -79.4874 79 -79.4874 80 -78.1676 81 -78.1676 82 -79.5761 83 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0939431794 eV energy without entropy= -676.0939431794 energy(sigma->0) = -676.09394318 d Force = 0.1222073E-01[-0.390E-02, 0.283E-01] d Energy = 0.1239829E-01-0.178E-03 d Force = 0.8275214E+02[ 0.830E+02, 0.825E+02] d Ewald = 0.8275221E+02-0.730E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1171884E-01 (-0.8759570E+00) number of electron 559.9999920 magnetization augmentation part 34.7043077 magnetization free energy = -0.666671584257E+03 energy without entropy= -0.666671584257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1967668E-01 (-0.2206498E-01) number of electron 559.9999920 magnetization augmentation part 34.7028070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 0.9002 free energy = -0.666691260936E+03 energy without entropy= -0.666691260936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1010976E-02 (-0.4557102E-03) number of electron 559.9999920 magnetization augmentation part 34.7021381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 1.0848 1.6447 free energy = -0.666690249960E+03 energy without entropy= -0.666690249960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3261189E-03 (-0.3137101E-03) number of electron 559.9999920 magnetization augmentation part 34.7023352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.9813 1.0230 0.8661 free energy = -0.666689923841E+03 energy without entropy= -0.666689923841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8721930E-05 (-0.5379665E-04) number of electron 559.9999920 magnetization augmentation part 34.7023352 magnetization free energy = -0.666689932563E+03 energy without entropy= -0.666689932563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9520 2 -38.6210 3 -38.8305 4 -38.8305 5 -37.7227 6 -39.5509 7 -38.6154 8 -38.6154 9 -43.1031 10 -43.1031 11 -43.7919 12 -43.7919 13 -44.3861 14 -44.1315 15 -43.3465 16 -43.3465 17 -97.9593 18 -97.9593 19 -97.8768 20 -97.8768 21 -99.2416 22 -99.2416 23 -98.8969 24 -98.8969 25 -97.4062 26 -96.8627 27 -96.6992 28 -96.6992 29 -98.2555 30 -98.1518 31 -96.5649 32 -96.5649 33 -77.8849 34 -77.8849 35 -77.5459 36 -77.5459 37 -77.6226 38 -77.6226 39 -77.3572 40 -77.3572 41 -77.4031 42 -77.4031 43 -77.3496 44 -77.3496 45 -77.7974 46 -77.7974 47 -77.4257 48 -77.4257 49 -76.9284 50 -80.0597 51 -78.8560 52 -78.8560 53 -76.9490 54 -76.9490 55 -78.8358 56 -78.8358 57 -78.7952 58 -78.7952 59 -79.3831 60 -78.6836 61 -78.6836 62 -78.7543 63 -78.7543 64 -78.8008 65 -78.8008 66 -78.9011 67 -78.9011 68 -78.9135 69 -78.9135 70 -78.3109 71 -78.3109 72 -78.9174 73 -78.9174 74 -78.3064 75 -78.3064 76 -80.2998 77 -76.6561 78 -79.4909 79 -79.4909 80 -78.1736 81 -78.1736 82 -79.5823 83 -79.5823 84 -79.2997 85 -79.2997 86 -78.4726 87 -40.9529 88 -40.9746 89 -42.9692 90 -44.0322 91 -41.7744 92 -41.7744 93 -42.1694 94 -42.1694 95 -40.7529 96 -40.7529 97 -40.8758 98 -40.8758 99 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-3.9796 2.00000 272 -3.9755 2.00000 273 -3.9557 2.00000 274 -3.9181 2.00000 275 -3.7691 2.00000 276 -3.7561 2.00000 277 -3.7255 2.00000 278 -3.6909 2.00000 279 -3.5750 2.00000 280 -3.3290 2.00000 281 0.2625 0.00000 282 0.7108 0.00000 283 1.1607 0.00000 284 1.4483 0.00000 285 1.5351 0.00000 286 1.8307 0.00000 287 1.8335 0.00000 288 1.9057 0.00000 289 1.9761 0.00000 290 2.2126 0.00000 291 2.3351 0.00000 292 2.4181 0.00000 293 2.5601 0.00000 294 2.6446 0.00000 295 2.7512 0.00000 296 2.7882 0.00000 297 2.8324 0.00000 298 2.8510 0.00000 299 2.9305 0.00000 300 2.9676 0.00000 301 3.0203 0.00000 302 3.0485 0.00000 303 3.1331 0.00000 304 3.1338 0.00000 305 3.1506 0.00000 306 3.1881 0.00000 307 3.2147 0.00000 308 3.2794 0.00000 309 3.3684 0.00000 310 3.3978 0.00000 311 3.4541 0.00000 312 3.4976 0.00000 313 3.6010 0.00000 314 3.6182 0.00000 315 3.6305 0.00000 316 3.6628 0.00000 317 3.7341 0.00000 318 3.7412 0.00000 319 3.7421 0.00000 320 3.7452 0.00000 321 3.7684 0.00000 322 3.8240 0.00000 323 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8.57414 2.68287 6.49254 0.026657 0.032703 -0.016040 4.15055 10.76027 6.59663 -0.063702 0.000908 0.097946 4.15055 5.29533 6.59663 -0.063702 -0.000908 0.097946 0.45125 8.02780 9.48811 -0.033881 0.000000 0.041009 2.60648 8.02780 0.01052 -0.003304 0.000000 -0.234177 7.26802 10.77555 5.89019 -0.070600 -0.030736 -0.046191 7.26802 5.28005 5.89019 -0.070600 0.030736 -0.046191 2.83719 14.03301 9.62186 0.049242 0.022057 -0.087134 2.83719 2.02259 9.62186 0.049242 -0.022057 -0.087134 6.40431 10.04811 9.79440 -0.027007 -0.056757 -0.098681 6.40431 6.00749 9.79440 -0.027007 0.056757 -0.098681 0.80334 10.99663 5.98893 0.005007 -0.006666 0.061754 0.80334 5.05897 5.98893 0.005007 0.006666 0.061754 3.05947 8.02780 2.67228 -0.088911 0.000000 0.095614 3.75115 3.75781 1.54475 -0.104711 0.086716 -0.046772 3.75115 12.29779 1.54475 -0.104711 -0.086716 -0.046772 9.40765 4.26771 1.30252 -0.019855 0.031951 0.078854 9.40765 11.78789 1.30252 -0.019855 -0.031951 0.078854 1.60453 5.49445 2.26029 0.091922 -0.065732 0.006732 1.60453 10.56115 2.26029 0.091922 0.065732 0.006732 9.32880 6.75464 1.51508 -0.013275 -0.046260 0.024877 9.32880 9.30096 1.51508 -0.013275 0.046260 0.024877 4.40986 1.43225 1.35684 0.130059 0.050423 0.115307 4.40986 14.62335 1.35684 0.130059 -0.050423 0.115307 6.11531 3.15807 1.70156 0.036727 -0.127983 0.132740 6.11531 12.89753 1.70156 0.036727 0.127983 0.132740 9.07608 5.37331 3.49093 -0.076065 0.025334 -0.117121 9.07608 10.68229 3.49093 -0.076065 -0.025334 -0.117121 4.53453 2.57663 3.51269 0.114187 -0.044459 -0.188292 4.53453 13.47897 3.51269 0.114187 0.044459 -0.188292 7.30515 0.00000 0.29053 0.033970 0.000000 0.046442 5.47301 0.00000 10.20817 -0.037625 0.000000 0.031107 1.25057 2.70177 3.31077 -0.027702 -0.014607 0.017250 1.25057 13.35383 3.31077 -0.027702 0.014607 0.017250 5.11954 6.44918 0.27711 -0.051078 0.018180 -0.014909 5.11954 9.60642 0.27711 -0.051078 -0.018180 -0.014909 1.87555 1.87280 0.47162 0.047790 -0.141880 -0.056297 1.87555 14.18280 0.47162 0.047790 0.141880 -0.056297 7.81059 2.94680 3.86694 -0.016563 -0.012985 -0.051577 7.81059 13.10880 3.86694 -0.016563 0.012985 -0.051577 5.04675 0.00000 6.41993 -0.022205 0.000000 -0.045595 1.41697 8.02780 9.61203 0.002287 0.000000 -0.021658 0.32091 8.02780 8.52304 -0.046215 0.000000 0.043172 3.59654 8.02780 0.08960 -0.080716 0.000000 0.166214 2.41006 8.02780 -0.93705 -0.047549 0.000000 -0.071714 6.61251 10.44193 5.19327 0.029091 0.006946 0.021493 6.61251 5.61367 5.19327 0.029091 -0.006946 0.021493 7.45411 10.00293 6.49055 -0.044294 0.010264 -0.052998 7.45411 6.05267 6.49055 -0.044294 -0.010264 -0.052998 3.57176 13.46974 9.29586 -0.086656 0.028238 0.076214 3.57176 2.58586 9.29586 -0.086656 -0.028238 0.076214 2.05124 13.48146 9.44340 -0.019652 -0.022881 0.017835 2.05124 2.57414 9.44340 -0.019652 0.022881 0.017835 7.07527 9.41443 9.47167 0.081067 -0.025039 0.013402 7.07527 6.64117 9.47167 0.081067 0.025039 0.013402 5.49815 9.71256 9.47634 -0.031897 0.043590 0.067257 5.49815 6.34304 9.47634 -0.031897 -0.043590 0.067257 0.90518 10.02288 5.85272 -0.024060 -0.006300 0.047678 0.90518 6.03272 5.85272 -0.024060 0.006300 0.047678 1.28846 11.21814 6.84911 -0.046455 -0.035979 -0.018715 1.28846 4.83746 6.84911 -0.046455 0.035979 -0.018715 2.91068 8.02780 3.64794 -0.091006 0.000000 0.019549 4.02059 8.02780 2.50532 0.194869 0.000000 -0.007074 8.19346 0.00000 0.77187 -0.044379 0.000000 -0.082277 7.45262 0.00000 -0.66796 -0.034839 0.000000 0.087399 5.78838 0.00000 9.28740 -0.011066 0.000000 0.001701 4.49980 0.00000 10.15859 0.015880 0.000000 -0.054441 1.68725 2.42626 4.21308 -0.004983 -0.072891 0.049642 1.68725 13.62934 4.21308 -0.004983 0.072891 0.049642 0.44076 2.16044 3.21345 -0.036298 0.002038 0.060885 0.44076 13.89516 3.21345 -0.036298 -0.002038 0.060885 5.18654 5.85529 1.05331 -0.090613 0.042685 0.006155 5.18654 10.20031 1.05331 -0.090613 -0.042685 0.006155 6.04333 6.68629 0.09121 0.000748 0.000816 0.034778 6.04333 9.36931 0.09121 0.000748 -0.000816 0.034778 1.26775 1.18848 0.86954 0.007755 0.028074 -0.092037 1.26775 14.86712 0.86954 0.007755 -0.028074 -0.092037 2.80734 1.54709 0.62819 -0.038226 0.065569 -0.069402 2.80734 14.50851 0.62819 -0.038226 -0.065569 -0.069402 7.57308 2.00528 4.00515 -0.006185 -0.067934 0.029852 7.57308 14.05032 4.00515 -0.006185 0.067934 0.029852 7.29869 3.22194 3.06071 0.009944 0.001652 -0.040335 7.29869 12.83366 3.06071 0.009944 -0.001652 -0.040335 5.41639 0.00000 5.50846 -0.008116 0.000000 0.041065 4.07088 0.00000 6.30814 0.105407 0.000000 0.029218 ----------------------------------------------------------------------------------- total drift: 0.170523 0.000000 -0.225482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1205149694 eV energy without entropy= -676.1205149694 energy(sigma->0) = -676.12051497 d Force = 0.2638632E-01[ 0.210E-01, 0.318E-01] d Energy = 0.2657179E-01-0.185E-03 d Force = 0.4091814E+02[ 0.410E+02, 0.408E+02] d Ewald = 0.4091808E+02 0.583E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026572 1 .order -0.026386 -0.031761 -0.021011 (g-gl).g = 0.959E-01 g.g = 0.117E+00 gl.gl = 0.100E+00 g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho =-0.888E-02 gamma = 0.95655 trial = 0.29208 opt step = 0.86298 (harmonic = 0.86298) maximal distance =0.04413963 next E = -676.140864 (d E = -0.04692) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4910691E-01 (-0.3339328E+01) number of electron 559.9999943 magnetization augmentation part 34.7254412 magnetization free energy = -0.666640816928E+03 energy without entropy= -0.666640816928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7574482E-01 (-0.8478785E-01) number of electron 559.9999943 magnetization augmentation part 34.7233818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 free energy = -0.666716561749E+03 energy without entropy= -0.666716561749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4153274E-02 (-0.1770688E-02) number of electron 559.9999943 magnetization augmentation part 34.7199158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3641 1.0807 1.6476 free energy = -0.666712408475E+03 energy without entropy= -0.666712408475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1393434E-02 (-0.1233640E-02) number of electron 559.9999943 magnetization augmentation part 34.7195966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 1.9625 1.0119 0.8848 free energy = -0.666711015041E+03 energy without entropy= -0.666711015041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4111593E-04 (-0.2106790E-03) number of electron 559.9999943 magnetization augmentation part 34.7192717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.3400 1.0653 1.0653 0.8032 free energy = -0.666710973925E+03 energy without entropy= -0.666710973925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4044518E-04 (-0.6502045E-04) number of electron 559.9999943 magnetization augmentation part 34.7192717 magnetization free energy = -0.666711014370E+03 energy without entropy= -0.666711014370E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9495 2 -38.5862 3 -38.8480 4 -38.8480 5 -37.7495 6 -39.5540 7 -38.6158 8 -38.6158 9 -43.0866 10 -43.0866 11 -43.7734 12 -43.7734 13 -44.3351 14 -44.1438 15 -43.3755 16 -43.3755 17 -97.9703 18 -97.9703 19 -97.8664 20 -97.8664 21 -99.2134 22 -99.2134 23 -98.8936 24 -98.8936 25 -97.4094 26 -96.8613 27 -96.7240 28 -96.7240 29 -98.2451 30 -98.1353 31 -96.5488 32 -96.5488 33 -77.8989 34 -77.8989 35 -77.5395 36 -77.5395 37 -77.6578 38 -77.6578 39 -77.3746 40 -77.3746 41 -77.3741 42 -77.3741 43 -77.3617 44 -77.3617 45 -77.7935 46 -77.7935 47 -77.4035 48 -77.4035 49 -76.9222 50 -80.0613 51 -78.8514 52 -78.8514 53 -76.9801 54 -76.9801 55 -78.8216 56 -78.8216 57 -78.7877 58 -78.7877 59 -79.3836 60 -78.6892 61 -78.6892 62 -78.7303 63 -78.7303 64 -78.8172 65 -78.8172 66 -78.8789 67 -78.8789 68 -78.9317 69 -78.9317 70 -78.2550 71 -78.2550 72 -78.8512 73 -78.8512 74 -78.3220 75 -78.3220 76 -80.2893 77 -76.6827 78 -79.4934 79 -79.4934 80 -78.1814 81 -78.1814 82 -79.6042 83 -79.6042 84 -79.2893 85 -79.2893 86 -78.5076 87 -40.9115 88 -40.9167 89 -42.9245 90 -43.9914 91 -41.7631 92 -41.7631 93 -42.1641 94 -42.1641 95 -40.8314 96 -40.8314 97 -40.9422 98 -40.9422 99 -42.4819 100 -42.4819 101 -41.5295 102 -41.5295 103 -42.3303 104 -42.3303 105 -41.5080 106 -41.5080 107 -42.6529 108 -42.8982 109 -43.0977 110 -44.2961 111 -40.7111 112 -40.7035 113 -41.9295 114 -41.9295 115 -43.3200 116 -43.3200 117 -41.9138 118 -41.9138 119 -42.3408 120 -42.3408 121 -42.9193 122 -42.9193 123 -42.9595 124 -42.9595 125 -42.9516 126 -42.9516 127 -42.3691 128 -42.3691 129 -42.5363 130 -42.3817 E-fermi : -3.0964 XC(G=0): -4.2053 alpha+bet : -3.3226 Fermi energy: -3.0964469511 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2858 2.00000 2 -31.6775 2.00000 3 -31.5793 2.00000 4 -31.5787 2.00000 5 -31.3847 2.00000 6 -31.3845 2.00000 7 -31.3126 2.00000 8 -30.4842 2.00000 9 -27.7392 2.00000 10 -27.7234 2.00000 11 -27.2866 2.00000 12 -27.2791 2.00000 13 -26.3710 2.00000 14 -26.3709 2.00000 15 -26.2484 2.00000 16 -26.2476 2.00000 17 -24.8218 2.00000 18 -24.6234 2.00000 19 -24.3020 2.00000 20 -24.2573 2.00000 21 -24.0567 2.00000 22 -24.0515 2.00000 23 -23.9536 2.00000 24 -23.9239 2.00000 25 -23.9223 2.00000 26 -23.6890 2.00000 27 -23.6424 2.00000 28 -23.5829 2.00000 29 -23.5236 2.00000 30 -23.4096 2.00000 31 -23.3997 2.00000 32 -23.3970 2.00000 33 -23.3920 2.00000 34 -23.3216 2.00000 35 -23.3184 2.00000 36 -23.2862 2.00000 37 -23.2436 2.00000 38 -23.2284 2.00000 39 -23.1873 2.00000 40 -23.1696 2.00000 41 -23.0875 2.00000 42 -23.0803 2.00000 43 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-9.5560 2.00000 142 -9.4963 2.00000 143 -9.4859 2.00000 144 -9.4693 2.00000 145 -9.4133 2.00000 146 -9.2465 2.00000 147 -9.2215 2.00000 148 -9.2066 2.00000 149 -9.1967 2.00000 150 -9.1186 2.00000 151 -9.1059 2.00000 152 -9.0393 2.00000 153 -9.0317 2.00000 154 -9.0011 2.00000 155 -8.9356 2.00000 156 -8.8677 2.00000 157 -8.8601 2.00000 158 -8.6906 2.00000 159 -8.6420 2.00000 160 -8.4696 2.00000 161 -8.4304 2.00000 162 -8.2382 2.00000 163 -8.2304 2.00000 164 -8.2076 2.00000 165 -8.1263 2.00000 166 -7.9553 2.00000 167 -7.8262 2.00000 168 -7.7564 2.00000 169 -7.6020 2.00000 170 -7.5737 2.00000 171 -7.4885 2.00000 172 -7.4172 2.00000 173 -7.3947 2.00000 174 -7.3492 2.00000 175 -7.2869 2.00000 176 -7.2543 2.00000 177 -7.2508 2.00000 178 -7.1952 2.00000 179 -7.1685 2.00000 180 -7.1662 2.00000 181 -7.1327 2.00000 182 -7.1203 2.00000 183 -7.1080 2.00000 184 -7.0576 2.00000 185 -6.9917 2.00000 186 -6.9135 2.00000 187 -6.8351 2.00000 188 -6.8250 2.00000 189 -6.7489 2.00000 190 -6.7391 2.00000 191 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0.119E+03 -.711E-13 0.117E-12 0.120E-10 0.728E+02 0.000E+00 -.119E+03 0.720E-01 0.276E-11 0.291E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.00812 8.02780 3.92294 0.027849 0.000000 -0.001764 4.53573 8.02780 6.43818 -0.046270 0.000000 -0.000131 5.49924 13.27867 6.12926 -0.003093 -0.011513 -0.010786 5.49924 2.77693 6.12926 -0.003093 0.011513 -0.010786 1.57244 0.00000 8.27843 0.026230 0.000000 0.007054 3.11164 0.00000 3.60371 -0.034106 0.000000 0.000524 3.04757 4.83125 4.38136 0.028985 -0.004311 0.024288 3.04757 11.22435 4.38136 0.028985 0.004311 0.024288 8.78624 11.88463 5.18624 0.077341 -0.008406 -0.026548 8.78624 4.17097 5.18624 0.077341 0.008406 -0.026548 1.78316 3.54675 1.56529 0.037803 0.139465 -0.036954 1.78316 12.50885 1.56529 0.037803 -0.139465 -0.036954 1.40760 8.02780 1.59655 -0.275050 0.000000 -0.129807 5.75134 0.00000 1.49688 0.167474 0.000000 -0.162852 6.54613 11.87829 9.04425 0.064178 -0.051283 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5.41535 0.00000 5.51028 0.075108 0.000000 -0.155874 4.07589 0.00000 6.30981 -0.117961 0.000000 -0.001965 ----------------------------------------------------------------------------------- total drift: -0.007115 0.000000 -0.190471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1348324069 eV energy without entropy= -676.1348324069 energy(sigma->0) = -676.13483241 d Force = 0.1385706E-01[-0.134E-01, 0.411E-01] d Energy = 0.1431744E-01-0.460E-03 d Force = 0.8044519E+02[ 0.808E+02, 0.801E+02] d Ewald = 0.8044479E+02 0.398E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4261874E-02 (-0.2005728E+00) number of electron 559.9999939 magnetization augmentation part 34.7144486 magnetization free energy = -0.666706712051E+03 energy without entropy= -0.666706712051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4481887E-02 (-0.4981630E-02) number of electron 559.9999939 magnetization augmentation part 34.7154994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8729 0.8729 free energy = -0.666711193939E+03 energy without entropy= -0.666711193939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2105240E-03 (-0.1024654E-03) number of electron 559.9999939 magnetization augmentation part 34.7151049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 1.1012 1.6219 free energy = -0.666710983415E+03 energy without entropy= -0.666710983415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1862256E-04 (-0.8006739E-04) number of electron 559.9999939 magnetization augmentation part 34.7151049 magnetization free energy = -0.666710964792E+03 energy without entropy= -0.666710964792E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9474 2 -38.5870 3 -38.8470 4 -38.8470 5 -37.7507 6 -39.5547 7 -38.6150 8 -38.6150 9 -43.0887 10 -43.0887 11 -43.7757 12 -43.7757 13 -44.3418 14 -44.1404 15 -43.3704 16 -43.3704 17 -97.9708 18 -97.9708 19 -97.8697 20 -97.8697 21 -99.2181 22 -99.2181 23 -98.8944 24 -98.8944 25 -97.4060 26 -96.8578 27 -96.7208 28 -96.7208 29 -98.2474 30 -98.1376 31 -96.5503 32 -96.5503 33 -77.8961 34 -77.8961 35 -77.5430 36 -77.5430 37 -77.6541 38 -77.6541 39 -77.3751 40 -77.3751 41 -77.3819 42 -77.3819 43 -77.3569 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----------------------------------------------------------------------------------------------- -.724E+02 0.191E-10 0.118E+03 -.824E-12 0.552E-13 0.257E-11 0.725E+02 0.000E+00 -.118E+03 -.456E-01 0.552E-11 -.855E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.00718 8.02780 3.92387 0.028744 0.000000 -0.000568 4.53586 8.02780 6.43999 -0.044550 0.000000 -0.004702 5.49886 13.27857 6.12815 -0.004401 -0.011042 -0.010218 5.49886 2.77703 6.12815 -0.004401 0.011042 -0.010218 1.57177 0.00000 8.27668 0.025609 0.000000 0.006086 3.11069 0.00000 3.60291 -0.033210 0.000000 0.003794 3.04718 4.83254 4.37956 0.025863 -0.006749 0.017544 3.04718 11.22306 4.37956 0.025863 0.006749 0.017544 8.78657 11.88391 5.18559 0.070976 -0.001568 -0.016520 8.78657 4.17169 5.18559 0.070976 0.001568 -0.016520 1.78051 3.54761 1.56282 0.049315 0.141961 -0.028144 1.78051 12.50799 1.56282 0.049315 -0.141961 -0.028144 1.40609 8.02780 1.59747 -0.258381 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3.22053 3.06244 -0.001466 0.003410 -0.068697 7.29746 12.83507 3.06244 -0.001466 -0.003410 -0.068697 5.41560 0.00000 5.50983 0.055200 0.000000 -0.109193 4.07466 0.00000 6.30940 -0.062728 0.000000 0.004463 ----------------------------------------------------------------------------------- total drift: 0.063602 0.000000 -0.112289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1364458536 eV energy without entropy= -676.1364458536 energy(sigma->0) = -676.13644585 d Force = 0.1153210E-02[-0.971E-03, 0.328E-02] d Energy = 0.1613447E-02-0.460E-03 d Force =-0.1979715E+02[-0.198E+02,-0.198E+02] d Ewald =-0.1979715E+02-0.334E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8826654E-02 (-0.1187890E+01) number of electron 559.9999937 magnetization augmentation part 34.7278204 magnetization free energy = -0.666719810068E+03 energy without entropy= -0.666719810068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2633151E-01 (-0.2963170E-01) number of electron 559.9999937 magnetization augmentation part 34.7262643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 0.8880 free energy = -0.666746141580E+03 energy without entropy= -0.666746141580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1485051E-02 (-0.6452563E-03) number of electron 559.9999937 magnetization augmentation part 34.7255398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 1.0597 1.6118 free energy = -0.666744656529E+03 energy without entropy= -0.666744656529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4924545E-03 (-0.4792801E-03) number of electron 559.9999937 magnetization augmentation part 34.7256513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 1.9902 0.9272 0.9272 free energy = -0.666744164074E+03 energy without entropy= -0.666744164074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9451418E-05 (-0.7893077E-04) number of electron 559.9999937 magnetization augmentation part 34.7256513 magnetization free energy = -0.666744154623E+03 energy without entropy= -0.666744154623E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9593 2 -38.5819 3 -38.8478 4 -38.8478 5 -37.7476 6 -39.5431 7 -38.6148 8 -38.6148 9 -43.1016 10 -43.1016 11 -43.7629 12 -43.7629 13 -44.3305 14 -44.1412 15 -43.3774 16 -43.3774 17 -97.9698 18 -97.9698 19 -97.8589 20 -97.8589 21 -99.2168 22 -99.2168 23 -98.8917 24 -98.8917 25 -97.4015 26 -96.8554 27 -96.7276 28 -96.7276 29 -98.2449 30 -98.1224 31 -96.5532 32 -96.5532 33 -77.8840 34 -77.8840 35 -77.5578 36 -77.5578 37 -77.6348 38 -77.6348 39 -77.3580 40 -77.3580 41 -77.3679 42 -77.3679 43 -77.3471 44 -77.3471 45 -77.8162 46 -77.8162 47 -77.4178 48 -77.4178 49 -76.9200 50 -80.0648 51 -78.8609 52 -78.8609 53 -76.9781 54 -76.9781 55 -78.8244 56 -78.8244 57 -78.7985 58 -78.7985 59 -79.3889 60 -78.6866 61 -78.6866 62 -78.7153 63 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----------------------------------------------------------------------------------- 8.00968 8.02780 3.92178 0.022442 0.000000 0.002828 4.53495 8.02780 6.43588 -0.049819 0.000000 0.002776 5.49965 13.27862 6.13048 -0.005588 -0.007797 -0.008968 5.49965 2.77698 6.13048 -0.005588 0.007797 -0.008968 1.57362 0.00000 8.28067 0.019341 0.000000 0.009808 3.11235 0.00000 3.60476 -0.031518 0.000000 -0.011477 3.04843 4.82957 4.38381 0.028930 -0.006686 0.031402 3.04843 11.22603 4.38381 0.028930 0.006686 0.031402 8.78684 11.88550 5.18681 0.073310 -0.021593 -0.032361 8.78684 4.17010 5.18681 0.073310 0.021593 -0.032361 1.78713 3.54771 1.56792 0.008159 0.103977 -0.052761 1.78713 12.50789 1.56792 0.008159 -0.103977 -0.052761 1.40580 8.02780 1.59375 -0.226394 0.000000 -0.158416 5.75467 0.00000 1.49527 0.138089 0.000000 -0.128755 6.54697 11.87645 9.04809 0.063380 -0.018088 0.062879 6.54697 4.17915 9.04809 0.063380 0.018088 0.062879 8.47055 13.27041 7.99423 0.026596 0.013354 -0.004299 8.47055 2.78519 7.99423 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-0.026459 1.68521 2.42879 4.22046 -0.020084 -0.101595 0.021697 1.68521 13.62681 4.22046 -0.020084 0.101595 0.021697 0.43290 2.16973 3.22006 -0.047698 -0.015504 0.059723 0.43290 13.88587 3.22006 -0.047698 0.015504 0.059723 5.15812 5.86477 1.05172 -0.073776 0.006679 0.048714 5.15812 10.19083 1.05172 -0.073776 -0.006679 0.048714 6.03473 6.68920 0.10160 0.011422 0.003322 0.040263 6.03473 9.36640 0.10160 0.011422 -0.003322 0.040263 1.27118 1.19754 0.84591 -0.006212 0.005447 -0.067250 1.27118 14.85806 0.84591 -0.006212 -0.005447 -0.067250 2.80627 1.55470 0.59769 0.055699 0.028274 -0.034102 2.80627 14.50090 0.59769 0.055699 -0.028274 -0.034102 7.58133 2.00472 4.00792 -0.022351 -0.083793 0.022862 7.58133 14.05088 4.00792 -0.022351 0.083793 0.022862 7.29656 3.21956 3.06272 0.005905 -0.001263 -0.061228 7.29656 12.83604 3.06272 0.005905 0.001263 -0.061228 5.41582 0.00000 5.50927 0.057688 0.000000 -0.100240 4.07651 0.00000 6.31038 -0.085351 0.000000 0.005649 ----------------------------------------------------------------------------------- total drift: 0.056396 0.000000 -0.261844 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1649212504 eV energy without entropy= -676.1649212504 energy(sigma->0) = -676.16492125 d Force = 0.2966747E-01[ 0.190E-01, 0.403E-01] d Energy = 0.2847540E-01 0.119E-02 d Force = 0.4727773E+02[ 0.474E+02, 0.472E+02] d Ewald = 0.4727767E+02 0.543E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028475 1 .order -0.029667 -0.040324 -0.019011 (g-gl).g = 0.125E+00 g.g = 0.130E+00 gl.gl = 0.117E+00 g(Force) = 0.130E+00 g(Stress)= 0.000E+00 ortho = 0.693E-02 gamma = 1.06223 trial = 0.29422 opt step = 0.55666 (harmonic = 0.55666) maximal distance =0.02855240 next E = -676.174593 (d E = -0.03815) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6698108E-02 (-0.9453935E+00) number of electron 559.9999936 magnetization augmentation part 34.7365127 magnetization free energy = -0.666737465966E+03 energy without entropy= -0.666737465966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2108074E-01 (-0.2385780E-01) number of electron 559.9999936 magnetization augmentation part 34.7351181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 0.8986 free energy = -0.666758546707E+03 energy without entropy= -0.666758546707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1172660E-02 (-0.5183516E-03) number of electron 559.9999936 magnetization augmentation part 34.7346123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 1.0437 1.6576 free energy = -0.666757374047E+03 energy without entropy= -0.666757374047E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3277283E-03 (-0.4037783E-03) number of electron 559.9999936 magnetization augmentation part 34.7347296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 2.0039 0.9350 0.9350 free energy = -0.666757046318E+03 energy without entropy= -0.666757046318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9299147E-05 (-0.6792058E-04) number of electron 559.9999936 magnetization augmentation part 34.7347296 magnetization free energy = -0.666757037019E+03 energy without entropy= -0.666757037019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9728 2 -38.5740 3 -38.8488 4 -38.8488 5 -37.7440 6 -39.5309 7 -38.6149 8 -38.6149 9 -43.1147 10 -43.1147 11 -43.7505 12 -43.7505 13 -44.3178 14 -44.1420 15 -43.3833 16 -43.3833 17 -97.9689 18 -97.9689 19 -97.8500 20 -97.8500 21 -99.2171 22 -99.2171 23 -98.8908 24 -98.8908 25 -97.3988 26 -96.8534 27 -96.7329 28 -96.7329 29 -98.2423 30 -98.1073 31 -96.5567 32 -96.5567 33 -77.8749 34 -77.8749 35 -77.5682 36 -77.5682 37 -77.6206 38 -77.6206 39 -77.3436 40 -77.3436 41 -77.3598 42 -77.3598 43 -77.3334 44 -77.3334 45 -77.8320 46 -77.8320 47 -77.4227 48 -77.4227 49 -76.9199 50 -80.0692 51 -78.8713 52 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-.382E-12 -.255E-11 0.728E+02 0.000E+00 -.121E+03 0.104E+00 0.175E-11 -.205E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01191 8.02780 3.91992 0.016728 0.000000 0.005054 4.53414 8.02780 6.43221 -0.052298 0.000000 0.006419 5.50036 13.27867 6.13255 -0.007209 -0.009167 -0.006988 5.50036 2.77693 6.13255 -0.007209 0.009167 -0.006988 1.57527 0.00000 8.28423 0.015432 0.000000 0.010839 3.11382 0.00000 3.60641 -0.026025 0.000000 -0.021881 3.04955 4.82693 4.38761 0.034206 -0.007112 0.041240 3.04955 11.22867 4.38761 0.034206 0.007112 0.041240 8.78708 11.88692 5.18791 0.072368 -0.036411 -0.044076 8.78708 4.16868 5.18791 0.072368 0.036411 -0.044076 1.79304 3.54780 1.57247 -0.031832 0.067273 -0.075469 1.79304 12.50780 1.57247 -0.031832 -0.067273 -0.075469 1.40554 8.02780 1.59042 -0.201398 0.000000 -0.190780 5.75856 0.00000 1.49434 0.133972 0.000000 -0.099371 6.54773 11.87408 9.05351 0.066936 0.011679 0.055742 6.54773 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0.059401 0.000000 -0.091241 4.07816 0.00000 6.31125 -0.105800 0.000000 0.005977 ----------------------------------------------------------------------------------- total drift: -0.002270 0.000000 -0.338379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1735894946 eV energy without entropy= -676.1735894946 energy(sigma->0) = -676.17358949 d Force = 0.8882542E-02[ 0.807E-03, 0.170E-01] d Energy = 0.8668244E-02 0.214E-03 d Force = 0.4233866E+02[ 0.424E+02, 0.423E+02] d Ewald = 0.4233862E+02 0.373E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9333935E-02 (-0.7538271E+00) number of electron 559.9999928 magnetization augmentation part 34.7283045 magnetization free energy = -0.666766380254E+03 energy without entropy= -0.666766380254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1639774E-01 (-0.1902687E-01) number of electron 559.9999928 magnetization augmentation part 34.7318072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8991 0.8991 free energy = -0.666782777991E+03 energy without entropy= -0.666782777991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8944182E-03 (-0.4488508E-03) number of electron 559.9999928 magnetization augmentation part 34.7291463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 1.0396 1.7576 free energy = -0.666781883572E+03 energy without entropy= -0.666781883572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2134995E-03 (-0.3555745E-03) number of electron 559.9999928 magnetization augmentation part 34.7271469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 2.1010 0.9182 0.9182 free energy = -0.666781670073E+03 energy without entropy= -0.666781670073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1271883E-04 (-0.6377106E-04) number of electron 559.9999928 magnetization augmentation part 34.7271469 magnetization free energy = -0.666781657354E+03 energy without entropy= -0.666781657354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251841 Edisp (eV): -9.41235 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 100483.46956 99340.68825************ 0.00000 0.00000 678.62897 Hartree109362.39311108962.53568-98696.77824 0.00000 -0.00000 419.11962 E(xc) -2505.26118 -2508.84936 -2506.81386 -0.00000 -0.00000 2.49183 Local ************************203506.61993 -0.00000 0.00000 -1039.95574 n-local -663.94283 -680.04027 -681.95402 -0.00000 -0.00000 -4.53016 augment 148.32853 164.58027 160.69852 0.00000 -0.00000 -2.77969 Kinetic 10100.80036 10347.52276 10263.59313 -0.00000 -0.00000 -52.82058 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.91792 -9.61176 -8.54093 0.00000 -0.00000 0.68696 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3.22639 -0.000793 -0.012927 0.051826 5.13635 5.87162 1.05196 -0.073792 0.067029 -0.029047 5.13635 10.18398 1.05196 -0.073792 -0.067029 -0.029047 6.02904 6.69129 0.10998 -0.065944 -0.007875 0.052755 6.02904 9.36431 0.10998 -0.065944 0.007875 0.052755 1.27330 1.20390 0.82767 -0.042715 -0.062188 -0.022432 1.27330 14.85170 0.82767 -0.042715 0.062188 -0.022432 2.80728 1.56076 0.57567 0.058883 0.004563 -0.013110 2.80728 14.49484 0.57567 0.058883 -0.004563 -0.013110 7.58634 2.00192 4.01049 -0.010385 0.015135 -0.003785 7.58634 14.05368 4.01049 -0.010385 -0.015135 -0.003785 7.29530 3.21787 3.06227 0.023130 -0.024906 -0.033493 7.29530 12.83773 3.06227 0.023130 0.024906 -0.033493 5.41716 0.00000 5.50684 0.027224 0.000000 0.019980 4.07776 0.00000 6.31208 0.054432 0.000000 0.029732 ----------------------------------------------------------------------------------- total drift: -0.129417 0.000000 -0.287184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1940040247 eV energy without entropy= -676.1940040247 energy(sigma->0) = -676.19400402 d Force = 0.2066794E-01[ 0.121E-01, 0.292E-01] d Energy = 0.2041453E-01 0.253E-03 d Force = 0.5513161E+02[ 0.552E+02, 0.551E+02] d Ewald = 0.5513173E+02-0.120E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020415 1 .order -0.020668 -0.029235 -0.012101 (g-gl).g = 0.818E-01 g.g = 0.824E-01 gl.gl = 0.130E+00 g(Force) = 0.824E-01 g(Stress)= 0.000E+00 ortho = 0.307E-02 gamma = 0.63056 trial = 0.34671 opt step = 0.59155 (harmonic = 0.59155) maximal distance =0.01643423 next E = -676.198530 (d E = -0.02494) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2218461E-03 (-0.3760086E+00) number of electron 559.9999925 magnetization augmentation part 34.7234176 magnetization free energy = -0.666781448227E+03 energy without entropy= -0.666781448227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8205035E-02 (-0.9502819E-02) number of electron 559.9999925 magnetization augmentation part 34.7259945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9071 0.9071 free energy = -0.666789653261E+03 energy without entropy= -0.666789653261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4428395E-03 (-0.2217038E-03) number of electron 559.9999925 magnetization augmentation part 34.7242689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 1.0314 1.7873 free energy = -0.666789210422E+03 energy without entropy= -0.666789210422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9126378E-04 (-0.1762288E-03) number of electron 559.9999925 magnetization augmentation part 34.7228887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.1164 0.9154 0.9154 free energy = -0.666789119158E+03 energy without entropy= -0.666789119158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4539339E-05 (-0.3160714E-04) number of electron 559.9999925 magnetization augmentation part 34.7228887 magnetization free energy = -0.666789114619E+03 energy without entropy= -0.666789114619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9790 2 -38.5547 3 -38.8370 4 -38.8370 5 -37.7449 6 -39.5135 7 -38.6059 8 -38.6059 9 -43.1083 10 -43.1083 11 -43.7576 12 -43.7576 13 -44.3004 14 -44.1124 15 -43.3782 16 -43.3782 17 -97.9627 18 -97.9627 19 -97.8557 20 -97.8557 21 -99.2379 22 -99.2379 23 -98.8856 24 -98.8856 25 -97.3871 26 -96.8408 27 -96.7373 28 -96.7373 29 -98.2196 30 -98.0916 31 -96.5440 32 -96.5440 33 -77.8847 34 -77.8847 35 -77.5492 36 -77.5492 37 -77.5999 38 -77.5999 39 -77.3796 40 -77.3796 41 -77.3864 42 -77.3864 43 -77.3209 44 -77.3209 45 -77.8133 46 -77.8133 47 -77.4032 48 -77.4032 49 -76.9233 50 -80.0590 51 -78.8511 52 -78.8511 53 -76.9774 54 -76.9774 55 -78.8282 56 -78.8282 57 -78.8016 58 -78.8016 59 -79.3867 60 -78.7337 61 -78.7337 62 -78.7293 63 -78.7293 64 -78.8172 65 -78.8172 66 -78.9210 67 -78.9210 68 -78.8843 69 -78.8843 70 -78.2659 71 -78.2659 72 -78.8922 73 -78.8922 74 -78.2757 75 -78.2757 76 -80.3091 77 -76.6777 78 -79.4770 79 -79.4770 80 -78.1876 81 -78.1876 82 -79.5923 83 -79.5923 84 -79.2615 85 -79.2615 86 -78.4881 87 -40.9643 88 -40.9966 89 -43.0075 90 -44.0250 91 -41.7769 92 -41.7769 93 -42.2119 94 -42.2119 95 -40.7533 96 -40.7533 97 -40.8913 98 -40.8913 99 -42.5395 100 -42.5395 101 -41.5564 102 -41.5564 103 -42.3313 104 -42.3313 105 -41.5505 106 -41.5505 107 -42.7659 108 -42.8759 109 -43.0759 110 -44.3210 111 -40.7208 112 -40.6938 113 -41.8964 114 -41.8964 115 -43.2753 116 -43.2753 117 -41.8656 118 -41.8656 119 -42.3101 120 -42.3101 121 -42.9449 122 -42.9449 123 -42.9867 124 -42.9867 125 -42.8583 126 -42.8583 127 -42.3211 128 -42.3211 129 -42.4418 130 -42.2898 E-fermi : -3.0831 XC(G=0): -4.2055 alpha+bet : -3.3226 Fermi energy: -3.0831125981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.1977 2.00000 102 -12.1622 2.00000 103 -12.1200 2.00000 104 -12.1177 2.00000 105 -12.0551 2.00000 106 -12.0315 2.00000 107 -12.0305 2.00000 108 -11.8325 2.00000 109 -11.8136 2.00000 110 -11.6252 2.00000 111 -11.5913 2.00000 112 -11.3303 2.00000 113 -11.3292 2.00000 114 -11.2945 2.00000 115 -11.2221 2.00000 116 -11.1494 2.00000 117 -11.1279 2.00000 118 -11.1177 2.00000 119 -11.0673 2.00000 120 -11.0055 2.00000 121 -10.8839 2.00000 122 -10.7576 2.00000 123 -10.7033 2.00000 124 -10.6851 2.00000 125 -10.6469 2.00000 126 -10.6039 2.00000 127 -10.4976 2.00000 128 -10.3690 2.00000 129 -10.3078 2.00000 130 -10.1699 2.00000 131 -10.1197 2.00000 132 -10.0768 2.00000 133 -9.9623 2.00000 134 -9.9558 2.00000 135 -9.8138 2.00000 136 -9.7954 2.00000 137 -9.7894 2.00000 138 -9.7667 2.00000 139 -9.5567 2.00000 140 -9.5496 2.00000 141 -9.5241 2.00000 142 -9.4794 2.00000 143 -9.4773 2.00000 144 -9.4583 2.00000 145 -9.4483 2.00000 146 -9.2322 2.00000 147 -9.2047 2.00000 148 -9.1842 2.00000 149 -9.1641 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0.00000 301 3.0377 0.00000 302 3.0843 0.00000 303 3.1355 0.00000 304 3.1587 0.00000 305 3.1813 0.00000 306 3.2229 0.00000 307 3.2296 0.00000 308 3.2814 0.00000 309 3.4060 0.00000 310 3.4088 0.00000 311 3.4645 0.00000 312 3.4968 0.00000 313 3.6043 0.00000 314 3.6128 0.00000 315 3.6353 0.00000 316 3.6617 0.00000 317 3.7377 0.00000 318 3.7421 0.00000 319 3.7640 0.00000 320 3.7682 0.00000 321 3.7726 0.00000 322 3.8223 0.00000 323 3.8478 0.00000 324 3.8672 0.00000 325 3.9003 0.00000 326 3.9368 0.00000 327 3.9532 0.00000 328 3.9662 0.00000 329 3.9884 0.00000 330 4.0281 0.00000 331 4.0281 0.00000 332 4.0618 0.00000 333 4.0883 0.00000 334 4.1332 0.00000 335 4.1899 0.00000 336 4.1930 0.00000 337 4.2053 0.00000 338 4.2371 0.00000 339 4.3149 0.00000 340 4.3545 0.00000 341 4.3584 0.00000 342 4.3882 0.00000 343 4.4213 0.00000 344 4.4348 0.00000 345 4.4363 0.00000 346 4.4890 0.00000 347 4.4896 0.00000 348 4.5232 0.00000 349 4.5329 0.00000 350 4.5465 0.00000 351 4.5921 0.00000 352 4.5987 0.00000 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-22.4099 2.00000 49 -22.2756 2.00000 50 -22.2756 2.00000 51 -22.1091 2.00000 52 -22.1078 2.00000 53 -22.0844 2.00000 54 -22.0824 2.00000 55 -21.9793 2.00000 56 -21.9727 2.00000 57 -21.8384 2.00000 58 -21.8373 2.00000 59 -21.6551 2.00000 60 -21.6525 2.00000 61 -21.6330 2.00000 62 -21.3647 2.00000 63 -17.8900 2.00000 64 -17.7331 2.00000 65 -16.9667 2.00000 66 -16.5695 2.00000 67 -16.5047 2.00000 68 -16.4074 2.00000 69 -16.3132 2.00000 70 -16.2066 2.00000 71 -15.8157 2.00000 72 -15.6746 2.00000 73 -15.6532 2.00000 74 -15.2459 2.00000 75 -15.2025 2.00000 76 -15.1531 2.00000 77 -15.1341 2.00000 78 -15.1263 2.00000 79 -15.1215 2.00000 80 -15.1096 2.00000 81 -15.0798 2.00000 82 -15.0613 2.00000 83 -15.0165 2.00000 84 -15.0083 2.00000 85 -14.9138 2.00000 86 -14.9096 2.00000 87 -14.8261 2.00000 88 -14.8173 2.00000 89 -14.8026 2.00000 90 -14.7697 2.00000 91 -14.7665 2.00000 92 -14.0739 2.00000 93 -13.9999 2.00000 94 -13.9974 2.00000 95 -13.3991 2.00000 96 -13.1987 2.00000 97 -13.1132 2.00000 98 -12.9675 2.00000 99 -12.8786 2.00000 100 -12.5898 2.00000 101 -12.1904 2.00000 102 -12.1492 2.00000 103 -12.1275 2.00000 104 -12.1112 2.00000 105 -12.0639 2.00000 106 -12.0411 2.00000 107 -12.0297 2.00000 108 -11.8336 2.00000 109 -11.8111 2.00000 110 -11.6191 2.00000 111 -11.5936 2.00000 112 -11.3579 2.00000 113 -11.3322 2.00000 114 -11.2787 2.00000 115 -11.2205 2.00000 116 -11.1422 2.00000 117 -11.1409 2.00000 118 -11.1238 2.00000 119 -11.0674 2.00000 120 -10.9791 2.00000 121 -10.8805 2.00000 122 -10.7848 2.00000 123 -10.7362 2.00000 124 -10.6797 2.00000 125 -10.6167 2.00000 126 -10.5824 2.00000 127 -10.4973 2.00000 128 -10.3665 2.00000 129 -10.3173 2.00000 130 -10.1681 2.00000 131 -10.1134 2.00000 132 -10.0786 2.00000 133 -9.9559 2.00000 134 -9.9532 2.00000 135 -9.8509 2.00000 136 -9.8333 2.00000 137 -9.7765 2.00000 138 -9.7661 2.00000 139 -9.5515 2.00000 140 -9.5284 2.00000 141 -9.4954 2.00000 142 -9.4924 2.00000 143 -9.4847 2.00000 144 -9.4650 2.00000 145 -9.4456 2.00000 146 -9.2428 2.00000 147 -9.2045 2.00000 148 -9.1777 2.00000 149 -9.1561 2.00000 150 -9.0690 2.00000 151 -9.0685 2.00000 152 -9.0150 2.00000 153 -9.0027 2.00000 154 -8.9726 2.00000 155 -8.8944 2.00000 156 -8.8824 2.00000 157 -8.8768 2.00000 158 -8.6993 2.00000 159 -8.6367 2.00000 160 -8.4571 2.00000 161 -8.4351 2.00000 162 -8.2162 2.00000 163 -8.1987 2.00000 164 -8.1751 2.00000 165 -8.1035 2.00000 166 -7.9312 2.00000 167 -7.8205 2.00000 168 -7.7585 2.00000 169 -7.6249 2.00000 170 -7.5359 2.00000 171 -7.5025 2.00000 172 -7.4193 2.00000 173 -7.3853 2.00000 174 -7.3769 2.00000 175 -7.3021 2.00000 176 -7.2865 2.00000 177 -7.2596 2.00000 178 -7.2023 2.00000 179 -7.1917 2.00000 180 -7.1381 2.00000 181 -7.1041 2.00000 182 -7.0758 2.00000 183 -7.0521 2.00000 184 -7.0311 2.00000 185 -6.9813 2.00000 186 -6.9242 2.00000 187 -6.8393 2.00000 188 -6.8143 2.00000 189 -6.7695 2.00000 190 -6.7612 2.00000 191 -6.7479 2.00000 192 -6.7314 2.00000 193 -6.6176 2.00000 194 -6.5592 2.00000 195 -6.4865 2.00000 196 -6.4557 2.00000 197 -6.4457 2.00000 198 -6.4278 2.00000 199 -6.4259 2.00000 200 -6.3882 2.00000 201 -6.3553 2.00000 202 -6.2978 2.00000 203 -6.2647 2.00000 204 -6.2617 2.00000 205 -6.2098 2.00000 206 -6.1616 2.00000 207 -6.1574 2.00000 208 -6.0760 2.00000 209 -6.0455 2.00000 210 -6.0077 2.00000 211 -5.9999 2.00000 212 -5.9955 2.00000 213 -5.9194 2.00000 214 -5.9119 2.00000 215 -5.9042 2.00000 216 -5.8663 2.00000 217 -5.8298 2.00000 218 -5.8038 2.00000 219 -5.8016 2.00000 220 -5.7635 2.00000 221 -5.7306 2.00000 222 -5.7231 2.00000 223 -5.6028 2.00000 224 -5.6002 2.00000 225 -5.5854 2.00000 226 -5.5692 2.00000 227 -5.5250 2.00000 228 -5.5177 2.00000 229 -5.4894 2.00000 230 -5.4892 2.00000 231 -5.4566 2.00000 232 -5.4248 2.00000 233 -5.3945 2.00000 234 -5.3754 2.00000 235 -5.3552 2.00000 236 -5.3258 2.00000 237 -5.2949 2.00000 238 -5.2744 2.00000 239 -5.2578 2.00000 240 -5.2303 2.00000 241 -5.1955 2.00000 242 -5.1527 2.00000 243 -5.0831 2.00000 244 -5.0717 2.00000 245 -4.9923 2.00000 246 -4.9284 2.00000 247 -4.9067 2.00000 248 -4.8512 2.00000 249 -4.7800 2.00000 250 -4.7341 2.00000 251 -4.6915 2.00000 252 -4.6719 2.00000 253 -4.6571 2.00000 254 -4.6444 2.00000 255 -4.5878 2.00000 256 -4.4641 2.00000 257 -4.4504 2.00000 258 -4.3646 2.00000 259 -4.3480 2.00000 260 -4.3186 2.00000 261 -4.2960 2.00000 262 -4.2742 2.00000 263 -4.2589 2.00000 264 -4.2345 2.00000 265 -4.2236 2.00000 266 -4.1552 2.00000 267 -4.1139 2.00000 268 -4.1061 2.00000 269 -4.0718 2.00000 270 -4.0095 2.00000 271 -3.9987 2.00000 272 -3.9443 2.00000 273 -3.9280 2.00000 274 -3.8987 2.00000 275 -3.7922 2.00000 276 -3.7796 2.00000 277 -3.7062 2.00000 278 -3.6630 2.00000 279 -3.5740 2.00000 280 -3.3516 2.00000 281 0.6943 0.00000 282 0.7547 0.00000 283 1.2345 0.00000 284 1.3000 0.00000 285 1.4982 0.00000 286 1.6994 0.00000 287 1.8001 0.00000 288 1.9035 0.00000 289 1.9443 0.00000 290 2.2039 0.00000 291 2.2107 0.00000 292 2.4245 0.00000 293 2.4413 0.00000 294 2.4983 0.00000 295 2.7353 0.00000 296 2.7941 0.00000 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----------------------------------------------------------------------------------- total drift: -0.066202 0.000000 -0.232444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1984744916 eV energy without entropy= -676.1984744916 energy(sigma->0) = -676.19847449 d Force = 0.4495241E-02[ 0.445E-03, 0.855E-02] d Energy = 0.4470467E-02 0.248E-04 d Force = 0.3898000E+02[ 0.390E+02, 0.390E+02] d Ewald = 0.3898004E+02-0.402E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9313983E-02 (-0.8995604E+00) number of electron 559.9999919 magnetization augmentation part 34.7140683 magnetization free energy = -0.666798433141E+03 energy without entropy= -0.666798433141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1985968E-01 (-0.2249570E-01) number of electron 559.9999919 magnetization augmentation part 34.7194495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 free energy = -0.666818292822E+03 energy without entropy= -0.666818292822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1075286E-02 (-0.4964933E-03) number of electron 559.9999919 magnetization augmentation part 34.7156983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 1.0587 1.6822 free energy = -0.666817217536E+03 energy without entropy= -0.666817217536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2609194E-03 (-0.3902348E-03) number of electron 559.9999919 magnetization augmentation part 34.7130954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 2.0072 0.9451 0.9451 free energy = -0.666816956617E+03 energy without entropy= -0.666816956617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1008306E-04 (-0.6941998E-04) number of electron 559.9999919 magnetization augmentation part 34.7130954 magnetization free energy = -0.666816946534E+03 energy without entropy= -0.666816946534E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251855 Edisp (eV): -9.40377 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 100380.71438 99240.48908************ 0.00000 0.00000 679.29285 Hartree109257.31483108868.11586-98600.00330 0.00000 -0.00000 421.08314 E(xc) -2504.94726 -2508.56152 -2506.54448 0.00000 -0.00000 2.51464 Local ************************203311.74872 -0.00000 0.00000 -1042.85958 n-local -663.29022 -679.87657 -681.69256 -0.00000 -0.00000 -4.76902 augment 148.14108 164.50351 160.66930 0.00000 -0.00000 -2.76187 Kinetic 10097.19188 10346.79078 10263.07742 -0.00000 0.00000 -52.66654 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.90658 -9.61392 -8.55408 0.00000 -0.00000 0.68529 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13.87490 3.23307 -0.016476 -0.009701 0.034626 5.11688 5.87914 1.05124 -0.069801 0.034066 0.008633 5.11688 10.17646 1.05124 -0.069801 -0.034066 0.008633 6.02255 6.69269 0.11823 -0.053153 0.001179 0.046452 6.02255 9.36291 0.11823 -0.053153 -0.001179 0.046452 1.27353 1.20686 0.81264 0.024081 -0.001970 -0.048318 1.27353 14.84874 0.81264 0.024081 0.001970 -0.048318 2.81014 1.56563 0.55803 -0.009060 0.015365 -0.008463 2.81014 14.48997 0.55803 -0.009060 -0.015365 -0.008463 7.58989 2.00015 4.01240 -0.030243 -0.017768 -0.008697 7.58989 14.05545 4.01240 -0.030243 0.017768 -0.008697 7.29502 3.21579 3.06072 0.049570 -0.059807 0.016265 7.29502 12.83981 3.06072 0.049570 0.059807 0.016265 5.41921 0.00000 5.50521 0.005038 0.000000 0.088386 4.07995 0.00000 6.31430 0.128081 0.000000 0.037919 ----------------------------------------------------------------------------------- total drift: -0.058210 0.000000 -0.262934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2207124097 eV energy without entropy= -676.2207124097 energy(sigma->0) = -676.22071241 d Force = 0.2249585E-01[ 0.157E-01, 0.293E-01] d Energy = 0.2223792E-01 0.258E-03 d Force = 0.6744623E+02[ 0.675E+02, 0.674E+02] d Ewald = 0.6744628E+02-0.499E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022238 1 .order -0.022496 -0.029255 -0.015737 (g-gl).g = 0.802E-01 g.g = 0.794E-01 gl.gl = 0.824E-01 g(Force) = 0.794E-01 g(Stress)= 0.000E+00 ortho = 0.182E-02 gamma = 0.97378 trial = 0.36054 opt step = 0.78023 (harmonic = 0.78023) maximal distance =0.01707724 next E = -676.230130 (d E = -0.03166) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9163179E-02 (-0.1217961E+01) number of electron 559.9999921 magnetization augmentation part 34.7030780 magnetization free energy = -0.666807793438E+03 energy without entropy= -0.666807793438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2694634E-01 (-0.3051418E-01) number of electron 559.9999921 magnetization augmentation part 34.7096514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 free energy = -0.666834739781E+03 energy without entropy= -0.666834739781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1452384E-02 (-0.6715911E-03) number of electron 559.9999921 magnetization augmentation part 34.7050491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 1.0566 1.6859 free energy = -0.666833287397E+03 energy without entropy= -0.666833287397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3660130E-03 (-0.5273445E-03) number of electron 559.9999921 magnetization augmentation part 34.7018983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 2.0150 0.9467 0.9467 free energy = -0.666832921384E+03 energy without entropy= -0.666832921384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1783430E-04 (-0.9425304E-04) number of electron 559.9999921 magnetization augmentation part 34.7018983 magnetization free energy = -0.666832903549E+03 energy without entropy= -0.666832903549E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9914 2 -38.5335 3 -38.8299 4 -38.8299 5 -37.7161 6 -39.4965 7 -38.5924 8 -38.5924 9 -43.1168 10 -43.1168 11 -43.7643 12 -43.7643 13 -44.2593 14 -44.1045 15 -43.3724 16 -43.3724 17 -97.9603 18 -97.9603 19 -97.8589 20 -97.8589 21 -99.2610 22 -99.2610 23 -98.8835 24 -98.8835 25 -97.3702 26 -96.8373 27 -96.7280 28 -96.7280 29 -98.2041 30 -98.0955 31 -96.5438 32 -96.5438 33 -77.8734 34 -77.8734 35 -77.5508 36 -77.5508 37 -77.6476 38 -77.6476 39 -77.3053 40 -77.3053 41 -77.3579 42 -77.3579 43 -77.3431 44 -77.3431 45 -77.8177 46 -77.8177 47 -77.4008 48 -77.4008 49 -76.9190 50 -80.0344 51 -78.8217 52 -78.8217 53 -76.9811 54 -76.9811 55 -78.7968 56 -78.7968 57 -78.8034 58 -78.8034 59 -79.3614 60 -78.7046 61 -78.7046 62 -78.7426 63 -78.7426 64 -78.8339 65 -78.8339 66 -78.9502 67 -78.9502 68 -78.8684 69 -78.8684 70 -78.3054 71 -78.3054 72 -78.9071 73 -78.9071 74 -78.2589 75 -78.2589 76 -80.3447 77 -76.6859 78 -79.4766 79 -79.4766 80 -78.2026 81 -78.2026 82 -79.5585 83 -79.5585 84 -79.2493 85 -79.2493 86 -78.4828 87 -40.9269 88 -40.9545 89 -42.8586 90 -44.0244 91 -41.7226 92 -41.7226 93 -42.1654 94 -42.1654 95 -40.8065 96 -40.8065 97 -40.8879 98 -40.8879 99 -42.4748 100 -42.4748 101 -41.5148 102 -41.5148 103 -42.3301 104 -42.3301 105 -41.5241 106 -41.5241 107 -42.6955 108 -42.8502 109 -43.0910 110 -44.3585 111 -40.7151 112 -40.6967 113 -41.8881 114 -41.8881 115 -43.2900 116 -43.2900 117 -41.9144 118 -41.9144 119 -42.3545 120 -42.3545 121 -42.8465 122 -42.8465 123 -42.9495 124 -42.9495 125 -42.8780 126 -42.8780 127 -42.2856 128 -42.2856 129 -42.4410 130 -42.3031 E-fermi : -3.0798 XC(G=0): -4.2127 alpha+bet : -3.3226 Fermi energy: -3.0797687603 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 200 -6.3547 2.00000 201 -6.3507 2.00000 202 -6.3090 2.00000 203 -6.2854 2.00000 204 -6.2609 2.00000 205 -6.1935 2.00000 206 -6.1489 2.00000 207 -6.1373 2.00000 208 -6.0684 2.00000 209 -6.0531 2.00000 210 -6.0225 2.00000 211 -5.9912 2.00000 212 -5.9676 2.00000 213 -5.8942 2.00000 214 -5.8857 2.00000 215 -5.8543 2.00000 216 -5.8256 2.00000 217 -5.8177 2.00000 218 -5.7942 2.00000 219 -5.7817 2.00000 220 -5.7576 2.00000 221 -5.6707 2.00000 222 -5.6646 2.00000 223 -5.6285 2.00000 224 -5.5947 2.00000 225 -5.5765 2.00000 226 -5.5422 2.00000 227 -5.5079 2.00000 228 -5.4892 2.00000 229 -5.4857 2.00000 230 -5.4709 2.00000 231 -5.4602 2.00000 232 -5.4324 2.00000 233 -5.4122 2.00000 234 -5.3614 2.00000 235 -5.3509 2.00000 236 -5.3185 2.00000 237 -5.3058 2.00000 238 -5.2836 2.00000 239 -5.2737 2.00000 240 -5.2548 2.00000 241 -5.2069 2.00000 242 -5.1708 2.00000 243 -5.0873 2.00000 244 -5.0457 2.00000 245 -4.9960 2.00000 246 -4.9145 2.00000 247 -4.8985 2.00000 248 -4.8519 2.00000 249 -4.7805 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0.00000 301 3.0398 0.00000 302 3.0802 0.00000 303 3.1280 0.00000 304 3.1639 0.00000 305 3.1803 0.00000 306 3.2190 0.00000 307 3.2346 0.00000 308 3.2730 0.00000 309 3.4033 0.00000 310 3.4050 0.00000 311 3.4595 0.00000 312 3.4930 0.00000 313 3.5829 0.00000 314 3.5963 0.00000 315 3.6266 0.00000 316 3.6609 0.00000 317 3.7152 0.00000 318 3.7360 0.00000 319 3.7427 0.00000 320 3.7517 0.00000 321 3.7712 0.00000 322 3.8221 0.00000 323 3.8515 0.00000 324 3.8595 0.00000 325 3.9085 0.00000 326 3.9310 0.00000 327 3.9460 0.00000 328 3.9583 0.00000 329 3.9821 0.00000 330 4.0224 0.00000 331 4.0266 0.00000 332 4.0644 0.00000 333 4.0760 0.00000 334 4.1192 0.00000 335 4.1817 0.00000 336 4.1825 0.00000 337 4.1930 0.00000 338 4.2324 0.00000 339 4.2940 0.00000 340 4.3407 0.00000 341 4.3546 0.00000 342 4.3783 0.00000 343 4.4043 0.00000 344 4.4177 0.00000 345 4.4307 0.00000 346 4.4803 0.00000 347 4.4953 0.00000 348 4.5082 0.00000 349 4.5362 0.00000 350 4.5396 0.00000 351 4.5699 0.00000 352 4.5870 0.00000 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-22.3798 2.00000 49 -22.2381 2.00000 50 -22.2371 2.00000 51 -22.1050 2.00000 52 -22.1049 2.00000 53 -22.0479 2.00000 54 -22.0479 2.00000 55 -21.9367 2.00000 56 -21.9259 2.00000 57 -21.8776 2.00000 58 -21.8767 2.00000 59 -21.6681 2.00000 60 -21.6657 2.00000 61 -21.6023 2.00000 62 -21.3666 2.00000 63 -17.8754 2.00000 64 -17.7342 2.00000 65 -16.9506 2.00000 66 -16.5589 2.00000 67 -16.4936 2.00000 68 -16.4017 2.00000 69 -16.3127 2.00000 70 -16.2054 2.00000 71 -15.7983 2.00000 72 -15.6563 2.00000 73 -15.6377 2.00000 74 -15.2573 2.00000 75 -15.2132 2.00000 76 -15.1618 2.00000 77 -15.1253 2.00000 78 -15.1186 2.00000 79 -15.1168 2.00000 80 -15.1057 2.00000 81 -15.0712 2.00000 82 -15.0525 2.00000 83 -15.0052 2.00000 84 -14.9979 2.00000 85 -14.9026 2.00000 86 -14.8984 2.00000 87 -14.8143 2.00000 88 -14.8058 2.00000 89 -14.7807 2.00000 90 -14.7499 2.00000 91 -14.7465 2.00000 92 -14.0464 2.00000 93 -13.9728 2.00000 94 -13.9714 2.00000 95 -13.4300 2.00000 96 -13.1941 2.00000 97 -13.1346 2.00000 98 -12.9655 2.00000 99 -12.8957 2.00000 100 -12.5708 2.00000 101 -12.1973 2.00000 102 -12.1549 2.00000 103 -12.0804 2.00000 104 -12.0680 2.00000 105 -12.0414 2.00000 106 -12.0374 2.00000 107 -11.9699 2.00000 108 -11.8273 2.00000 109 -11.7969 2.00000 110 -11.6240 2.00000 111 -11.5990 2.00000 112 -11.3283 2.00000 113 -11.3123 2.00000 114 -11.2281 2.00000 115 -11.1808 2.00000 116 -11.1340 2.00000 117 -11.1238 2.00000 118 -11.1051 2.00000 119 -11.0787 2.00000 120 -10.9740 2.00000 121 -10.8743 2.00000 122 -10.7912 2.00000 123 -10.7284 2.00000 124 -10.7193 2.00000 125 -10.6208 2.00000 126 -10.5911 2.00000 127 -10.5372 2.00000 128 -10.3888 2.00000 129 -10.3230 2.00000 130 -10.1558 2.00000 131 -10.1536 2.00000 132 -10.0148 2.00000 133 -9.9549 2.00000 134 -9.9507 2.00000 135 -9.8461 2.00000 136 -9.8283 2.00000 137 -9.7701 2.00000 138 -9.7600 2.00000 139 -9.5501 2.00000 140 -9.5403 2.00000 141 -9.5051 2.00000 142 -9.4893 2.00000 143 -9.4865 2.00000 144 -9.4449 2.00000 145 -9.4313 2.00000 146 -9.2380 2.00000 147 -9.2050 2.00000 148 -9.1718 2.00000 149 -9.1204 2.00000 150 -9.0635 2.00000 151 -9.0507 2.00000 152 -9.0082 2.00000 153 -9.0027 2.00000 154 -8.9623 2.00000 155 -8.8926 2.00000 156 -8.8882 2.00000 157 -8.8588 2.00000 158 -8.6865 2.00000 159 -8.6252 2.00000 160 -8.4530 2.00000 161 -8.4298 2.00000 162 -8.2001 2.00000 163 -8.1943 2.00000 164 -8.1808 2.00000 165 -8.0817 2.00000 166 -7.9209 2.00000 167 -7.8118 2.00000 168 -7.7633 2.00000 169 -7.6317 2.00000 170 -7.5242 2.00000 171 -7.5095 2.00000 172 -7.4085 2.00000 173 -7.3806 2.00000 174 -7.3692 2.00000 175 -7.2995 2.00000 176 -7.2884 2.00000 177 -7.2606 2.00000 178 -7.2065 2.00000 179 -7.2013 2.00000 180 -7.1418 2.00000 181 -7.1022 2.00000 182 -7.0732 2.00000 183 -7.0594 2.00000 184 -7.0388 2.00000 185 -6.9821 2.00000 186 -6.9208 2.00000 187 -6.8319 2.00000 188 -6.8067 2.00000 189 -6.7649 2.00000 190 -6.7501 2.00000 191 -6.7379 2.00000 192 -6.7217 2.00000 193 -6.6058 2.00000 194 -6.5509 2.00000 195 -6.4762 2.00000 196 -6.4428 2.00000 197 -6.4307 2.00000 198 -6.4107 2.00000 199 -6.4087 2.00000 200 -6.3770 2.00000 201 -6.3515 2.00000 202 -6.2800 2.00000 203 -6.2527 2.00000 204 -6.2517 2.00000 205 -6.2001 2.00000 206 -6.1502 2.00000 207 -6.1362 2.00000 208 -6.0569 2.00000 209 -6.0337 2.00000 210 -5.9937 2.00000 211 -5.9876 2.00000 212 -5.9777 2.00000 213 -5.8976 2.00000 214 -5.8947 2.00000 215 -5.8825 2.00000 216 -5.8572 2.00000 217 -5.8172 2.00000 218 -5.8027 2.00000 219 -5.7864 2.00000 220 -5.7478 2.00000 221 -5.7228 2.00000 222 -5.7022 2.00000 223 -5.6123 2.00000 224 -5.5849 2.00000 225 -5.5781 2.00000 226 -5.5479 2.00000 227 -5.5184 2.00000 228 -5.5096 2.00000 229 -5.4879 2.00000 230 -5.4769 2.00000 231 -5.4687 2.00000 232 -5.4329 2.00000 233 -5.4043 2.00000 234 -5.3700 2.00000 235 -5.3469 2.00000 236 -5.3266 2.00000 237 -5.2999 2.00000 238 -5.2844 2.00000 239 -5.2709 2.00000 240 -5.2489 2.00000 241 -5.2002 2.00000 242 -5.1561 2.00000 243 -5.0805 2.00000 244 -5.0534 2.00000 245 -4.9939 2.00000 246 -4.9203 2.00000 247 -4.8999 2.00000 248 -4.8523 2.00000 249 -4.7774 2.00000 250 -4.7317 2.00000 251 -4.6885 2.00000 252 -4.6714 2.00000 253 -4.6527 2.00000 254 -4.6396 2.00000 255 -4.5865 2.00000 256 -4.4631 2.00000 257 -4.4447 2.00000 258 -4.3623 2.00000 259 -4.3471 2.00000 260 -4.3184 2.00000 261 -4.3039 2.00000 262 -4.2697 2.00000 263 -4.2688 2.00000 264 -4.2293 2.00000 265 -4.2206 2.00000 266 -4.1484 2.00000 267 -4.1086 2.00000 268 -4.1028 2.00000 269 -4.0612 2.00000 270 -3.9803 2.00000 271 -3.9682 2.00000 272 -3.9352 2.00000 273 -3.9166 2.00000 274 -3.8944 2.00000 275 -3.7906 2.00000 276 -3.7795 2.00000 277 -3.7040 2.00000 278 -3.6590 2.00000 279 -3.5683 2.00000 280 -3.3592 2.00000 281 0.6871 0.00000 282 0.7535 0.00000 283 1.2332 0.00000 284 1.2996 0.00000 285 1.4937 0.00000 286 1.7004 0.00000 287 1.8022 0.00000 288 1.8868 0.00000 289 1.9483 0.00000 290 2.1945 0.00000 291 2.2183 0.00000 292 2.4210 0.00000 293 2.4322 0.00000 294 2.4998 0.00000 295 2.7460 0.00000 296 2.7998 0.00000 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----------------------------------------------------------------------------------- total drift: 0.086917 0.000000 -0.277722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2301215019 eV energy without entropy= -676.2301215019 energy(sigma->0) = -676.23012150 d Force = 0.9676583E-02[ 0.103E-02, 0.183E-01] d Energy = 0.9409092E-02 0.267E-03 d Force = 0.7863824E+02[ 0.787E+02, 0.786E+02] d Ewald = 0.7863832E+02-0.769E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9470394E-02 (-0.8061007E+00) number of electron 559.9999932 magnetization augmentation part 34.7078227 magnetization free energy = -0.666842391778E+03 energy without entropy= -0.666842391778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1766425E-01 (-0.2005475E-01) number of electron 559.9999932 magnetization augmentation part 34.7083592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 free energy = -0.666860056024E+03 energy without entropy= -0.666860056024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9652062E-03 (-0.4370766E-03) number of electron 559.9999932 magnetization augmentation part 34.7072522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 1.0520 1.6605 free energy = -0.666859090818E+03 energy without entropy= -0.666859090818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2263596E-03 (-0.3422526E-03) number of electron 559.9999932 magnetization augmentation part 34.7071954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2944 1.9856 0.9489 0.9489 free energy = -0.666858864458E+03 energy without entropy= -0.666858864458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3559544E-05 (-0.5779372E-04) number of electron 559.9999932 magnetization augmentation part 34.7071954 magnetization free energy = -0.666858860898E+03 energy without entropy= -0.666858860898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251865 Edisp (eV): -9.39171 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 100248.83985 99108.59616************ -0.00000 -0.00000 680.87216 Hartree109122.78795108746.45279-98470.72070 0.00000 -0.00000 423.92510 E(xc) -2504.71223 -2508.36734 -2506.37462 0.00000 -0.00000 2.54363 Local ************************203048.52666 0.00000 0.00000 -1047.42399 n-local -662.88614 -680.08175 -681.53871 -0.00000 -0.00000 -4.98678 augment 148.00635 164.50076 160.69180 -0.00000 0.00000 -2.75230 Kinetic 10093.68256 10347.05365 10262.92502 0.00000 0.00000 -52.55813 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.89797 -9.62048 -8.56597 0.00000 -0.00000 0.67831 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-0.035441 -0.008658 0.010674 5.09118 5.88925 1.05058 -0.068908 -0.005185 0.045045 5.09118 10.16635 1.05058 -0.068908 0.005185 0.045045 6.01315 6.69441 0.12960 0.003868 0.021811 0.031194 6.01315 9.36119 0.12960 0.003868 -0.021811 0.031194 1.27445 1.21041 0.79298 0.109118 0.076653 -0.087776 1.27445 14.84519 0.79298 0.109118 -0.076653 -0.087776 2.81334 1.57200 0.53628 -0.041677 0.013212 -0.004050 2.81334 14.48360 0.53628 -0.041677 -0.013212 -0.004050 7.59336 1.99749 4.01449 -0.038934 -0.015561 -0.016926 7.59336 14.05811 4.01449 -0.038934 0.015561 -0.016926 7.29603 3.21160 3.05928 0.043846 -0.068548 0.007016 7.29603 12.84400 3.05928 0.043846 0.068548 0.007016 5.42185 0.00000 5.50567 0.028443 0.000000 -0.010171 4.08613 0.00000 6.31806 -0.013192 0.000000 0.007040 ----------------------------------------------------------------------------------- total drift: 0.039364 0.000000 -0.164656 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2505746401 eV energy without entropy= -676.2505746401 energy(sigma->0) = -676.25057464 d Force = 0.2061121E-01[ 0.144E-01, 0.268E-01] d Energy = 0.2045314E-01 0.158E-03 d Force = 0.5237540E+02[ 0.524E+02, 0.523E+02] d Ewald = 0.5237539E+02 0.111E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020453 1 .order -0.020611 -0.026823 -0.014399 (g-gl).g = 0.971E-01 g.g = 0.975E-01 gl.gl = 0.794E-01 g(Force) = 0.975E-01 g(Stress)= 0.000E+00 ortho = 0.246E-02 gamma = 1.22306 trial = 0.26685 opt step = 0.57614 (harmonic = 0.57614) maximal distance =0.01600386 next E = -676.259077 (d E = -0.02896) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8200454E-02 (-0.1083325E+01) number of electron 559.9999938 magnetization augmentation part 34.7123601 magnetization free energy = -0.666850664004E+03 energy without entropy= -0.666850664004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2371305E-01 (-0.2691835E-01) number of electron 559.9999938 magnetization augmentation part 34.7129160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 0.9264 free energy = -0.666874377056E+03 energy without entropy= -0.666874377056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1324679E-02 (-0.5914622E-03) number of electron 559.9999938 magnetization augmentation part 34.7114283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3631 1.0486 1.6777 free energy = -0.666873052376E+03 energy without entropy= -0.666873052376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3305636E-03 (-0.4610338E-03) number of electron 559.9999938 magnetization augmentation part 34.7112936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 2.0075 0.9465 0.9465 free energy = -0.666872721813E+03 energy without entropy= -0.666872721813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1307793E-04 (-0.7903567E-04) number of electron 559.9999938 magnetization augmentation part 34.7112936 magnetization free energy = -0.666872708735E+03 energy without entropy= -0.666872708735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0002 2 -38.5253 3 -38.8138 4 -38.8138 5 -37.7237 6 -39.4960 7 -38.5844 8 -38.5844 9 -43.1330 10 -43.1330 11 -43.7885 12 -43.7885 13 -44.2155 14 -44.1173 15 -43.3318 16 -43.3318 17 -97.9568 18 -97.9568 19 -97.8387 20 -97.8387 21 -99.2553 22 -99.2553 23 -98.8753 24 -98.8753 25 -97.3465 26 -96.8218 27 -96.7172 28 -96.7172 29 -98.2097 30 -98.0841 31 -96.5440 32 -96.5440 33 -77.8337 34 -77.8337 35 -77.5215 36 -77.5215 37 -77.5954 38 -77.5954 39 -77.3886 40 -77.3886 41 -77.3709 42 -77.3709 43 -77.2920 44 -77.2920 45 -77.8025 46 -77.8025 47 -77.4016 48 -77.4016 49 -76.9105 50 -80.0419 51 -78.8003 52 -78.8003 53 -76.9932 54 -76.9932 55 -78.7649 56 -78.7649 57 -78.7998 58 -78.7998 59 -79.3386 60 -78.6844 61 -78.6844 62 -78.7159 63 -78.7159 64 -78.8327 65 -78.8327 66 -78.9487 67 -78.9487 68 -78.8770 69 -78.8770 70 -78.2793 71 -78.2793 72 -78.9267 73 -78.9267 74 -78.2659 75 -78.2659 76 -80.3715 77 -76.6878 78 -79.4815 79 -79.4815 80 -78.1946 81 -78.1946 82 -79.5653 83 -79.5653 84 -79.2402 85 -79.2402 86 -78.4815 87 -40.9093 88 -40.9483 89 -42.8812 90 -44.0033 91 -41.7023 92 -41.7023 93 -42.1476 94 -42.1476 95 -40.8569 96 -40.8569 97 -40.9045 98 -40.9045 99 -42.4786 100 -42.4786 101 -41.4373 102 -41.4373 103 -42.3051 104 -42.3051 105 -41.5351 106 -41.5351 107 -42.6783 108 -42.6984 109 -43.1545 110 -44.4049 111 -40.7170 112 -40.7061 113 -41.8973 114 -41.8973 115 -43.2826 116 -43.2826 117 -41.8919 118 -41.8919 119 -42.3477 120 -42.3477 121 -42.8357 122 -42.8357 123 -42.9759 124 -42.9759 125 -42.8345 126 -42.8345 127 -42.2967 128 -42.2967 129 -42.4989 130 -42.3568 E-fermi : -3.0736 XC(G=0): -4.2203 alpha+bet : -3.3226 Fermi energy: -3.0736334001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2267 2.00000 2 -31.7257 2.00000 3 -31.5444 2.00000 4 -31.5438 2.00000 5 -31.3551 2.00000 6 -31.3548 2.00000 7 -31.2529 2.00000 8 -30.4603 2.00000 9 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0.00000 309 3.4005 0.00000 310 3.4207 0.00000 311 3.4621 0.00000 312 3.4940 0.00000 313 3.5772 0.00000 314 3.5934 0.00000 315 3.6301 0.00000 316 3.6700 0.00000 317 3.7205 0.00000 318 3.7366 0.00000 319 3.7489 0.00000 320 3.7571 0.00000 321 3.7753 0.00000 322 3.8366 0.00000 323 3.8535 0.00000 324 3.8731 0.00000 325 3.9139 0.00000 326 3.9306 0.00000 327 3.9480 0.00000 328 3.9578 0.00000 329 3.9824 0.00000 330 4.0198 0.00000 331 4.0365 0.00000 332 4.0627 0.00000 333 4.0871 0.00000 334 4.1188 0.00000 335 4.1804 0.00000 336 4.1871 0.00000 337 4.1954 0.00000 338 4.2322 0.00000 339 4.2835 0.00000 340 4.3387 0.00000 341 4.3708 0.00000 342 4.3719 0.00000 343 4.4020 0.00000 344 4.4154 0.00000 345 4.4265 0.00000 346 4.4843 0.00000 347 4.4937 0.00000 348 4.5051 0.00000 349 4.5367 0.00000 350 4.5419 0.00000 351 4.5698 0.00000 352 4.5874 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.2267 2.00000 2 -31.7257 2.00000 3 -31.5444 2.00000 4 -31.5438 2.00000 5 -31.3551 2.00000 6 -31.3548 2.00000 7 -31.2529 2.00000 8 -30.4603 2.00000 9 -27.7485 2.00000 10 -27.7330 2.00000 11 -27.2533 2.00000 12 -27.2456 2.00000 13 -26.3583 2.00000 14 -26.3582 2.00000 15 -26.1752 2.00000 16 -26.1746 2.00000 17 -24.9341 2.00000 18 -24.5696 2.00000 19 -24.2421 2.00000 20 -24.2011 2.00000 21 -24.0207 2.00000 22 -24.0146 2.00000 23 -23.8845 2.00000 24 -23.8548 2.00000 25 -23.8546 2.00000 26 -23.7050 2.00000 27 -23.6847 2.00000 28 -23.6422 2.00000 29 -23.5544 2.00000 30 -23.3893 2.00000 31 -23.3840 2.00000 32 -23.3403 2.00000 33 -23.3273 2.00000 34 -23.3151 2.00000 35 -23.3085 2.00000 36 -23.2549 2.00000 37 -23.2260 2.00000 38 -23.2162 2.00000 39 -23.1751 2.00000 40 -23.1655 2.00000 41 -23.0449 2.00000 42 -23.0352 2.00000 43 -23.0179 2.00000 44 -22.9480 2.00000 45 -22.9076 2.00000 46 -22.8339 2.00000 47 -22.4195 2.00000 48 -22.4182 2.00000 49 -22.2606 2.00000 50 -22.2606 2.00000 51 -22.0532 2.00000 52 -22.0521 2.00000 53 -22.0266 2.00000 54 -22.0259 2.00000 55 -21.9666 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2.00000 254 -4.6335 2.00000 255 -4.5789 2.00000 256 -4.4600 2.00000 257 -4.4308 2.00000 258 -4.3517 2.00000 259 -4.3428 2.00000 260 -4.3161 2.00000 261 -4.2818 2.00000 262 -4.2557 2.00000 263 -4.2476 2.00000 264 -4.2177 2.00000 265 -4.2167 2.00000 266 -4.1372 2.00000 267 -4.0923 2.00000 268 -4.0852 2.00000 269 -4.0506 2.00000 270 -3.9985 2.00000 271 -3.9879 2.00000 272 -3.9334 2.00000 273 -3.9186 2.00000 274 -3.8919 2.00000 275 -3.8003 2.00000 276 -3.7874 2.00000 277 -3.6899 2.00000 278 -3.6465 2.00000 279 -3.5598 2.00000 280 -3.3604 2.00000 281 0.6905 0.00000 282 0.7458 0.00000 283 1.2212 0.00000 284 1.3087 0.00000 285 1.5017 0.00000 286 1.6953 0.00000 287 1.8027 0.00000 288 1.8868 0.00000 289 1.9522 0.00000 290 2.1976 0.00000 291 2.2272 0.00000 292 2.4210 0.00000 293 2.4215 0.00000 294 2.5068 0.00000 295 2.7376 0.00000 296 2.8042 0.00000 297 2.9058 0.00000 298 2.9651 0.00000 299 2.9823 0.00000 300 3.0214 0.00000 301 3.0771 0.00000 302 3.0918 0.00000 303 3.1294 0.00000 304 3.1797 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.89354 -9.62352 -8.57122 0.00000 -0.00000 0.67239 ------------------------------------------------------------------------------------- Total -1.62542 5.06792 -0.80047 0.00000 0.00000 0.52546 in kB -0.73446 2.28998 -0.36170 0.00000 0.00000 0.23743 external pressure = 0.40 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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1.67549 2.41010 4.23720 0.008067 -0.061923 -0.010324 1.67549 13.64550 4.23720 0.008067 0.061923 -0.010324 0.40960 2.19032 3.24695 -0.022907 0.022574 0.000209 0.40960 13.86528 3.24695 -0.022907 -0.022574 0.000209 5.07759 5.89423 1.05082 -0.069596 0.009525 0.017605 5.07759 10.16137 1.05082 -0.069596 -0.009525 0.017605 6.00843 6.69544 0.13565 -0.000875 0.026207 0.028748 6.00843 9.36016 0.13565 -0.000875 -0.026207 0.028748 1.27578 1.21287 0.78228 0.116299 0.074937 -0.086946 1.27578 14.84273 0.78228 0.116299 -0.074937 -0.086946 2.81451 1.57545 0.52519 -0.027446 -0.001002 -0.000030 2.81451 14.48015 0.52519 -0.027446 0.001002 -0.000030 7.59468 1.99548 4.01552 -0.024182 0.057087 -0.030367 7.59468 14.06012 4.01552 -0.024182 -0.057087 -0.030367 7.29716 3.20876 3.05903 0.008927 -0.049896 -0.050194 7.29716 12.84684 3.05903 0.008927 0.049896 -0.050194 5.42322 0.00000 5.50654 0.055328 0.000000 -0.112376 4.08996 0.00000 6.32021 -0.127736 0.000000 -0.017093 ----------------------------------------------------------------------------------- total drift: 0.092753 0.000000 -0.150355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2579841330 eV energy without entropy= -676.2579841330 energy(sigma->0) = -676.25798413 d Force = 0.7897640E-02[-0.894E-03, 0.167E-01] d Energy = 0.7409493E-02 0.488E-03 d Force = 0.6084047E+02[ 0.609E+02, 0.608E+02] d Ewald = 0.6084046E+02 0.109E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4387192E-02 (-0.1132703E+01) number of electron 559.9999933 magnetization augmentation part 34.7229601 magnetization free energy = -0.666877109004E+03 energy without entropy= -0.666877109004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2485539E-01 (-0.2802444E-01) number of electron 559.9999933 magnetization augmentation part 34.7205395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 0.8941 free energy = -0.666901964398E+03 energy without entropy= -0.666901964398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1394205E-02 (-0.6139725E-03) number of electron 559.9999933 magnetization augmentation part 34.7203485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 1.0258 1.7857 free energy = -0.666900570193E+03 energy without entropy= -0.666900570193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3020612E-03 (-0.5598565E-03) number of electron 559.9999933 magnetization augmentation part 34.7212591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 2.0385 0.9262 0.9262 free energy = -0.666900268132E+03 energy without entropy= -0.666900268132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3212920E-04 (-0.9719615E-04) number of electron 559.9999933 magnetization augmentation part 34.7212591 magnetization free energy = -0.666900236003E+03 energy without entropy= -0.666900236003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251800 Edisp (eV): -9.37739 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 100107.33663 98977.84891************ -0.00000 -0.00000 689.74785 Hartree108985.52916108623.90809-98328.94921 0.00000 -0.00000 428.67727 E(xc) -2504.84530 -2508.53786 -2506.58119 -0.00000 -0.00000 2.57879 Local ************************202755.88063 0.00000 0.00000 -1060.00842 n-local -663.26895 -680.54073 -681.74922 -0.00000 -0.00000 -5.19357 augment 148.02949 164.68036 160.84572 -0.00000 -0.00000 -2.77357 Kinetic 10092.89918 10349.11065 10264.55259 0.00000 -0.00000 -53.12864 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.88659 -9.62359 -8.57272 0.00000 -0.00000 0.66984 ------------------------------------------------------------------------------------- Total -1.13965 5.95485 -0.52723 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-0.068124 -0.029710 -0.011954 6.00366 6.69688 0.14221 -0.066305 0.017954 0.037248 6.00366 9.35872 0.14221 -0.066305 -0.017954 0.037248 1.27895 1.21654 0.77014 0.054647 0.001876 -0.049744 1.27895 14.83906 0.77014 0.054647 -0.001876 -0.049744 2.81525 1.57890 0.51403 0.004698 -0.016907 0.003394 2.81525 14.47670 0.51403 0.004698 0.016907 0.003394 7.59562 1.99437 4.01606 -0.017214 0.058799 -0.020515 7.59562 14.06123 4.01606 -0.017214 -0.058799 -0.020515 7.29844 3.20512 3.05798 0.025190 -0.045063 -0.033612 7.29844 12.85048 3.05798 0.025190 0.045063 -0.033612 5.42548 0.00000 5.50564 0.043083 0.000000 -0.085293 4.09179 0.00000 6.32209 -0.044419 0.000000 -0.010668 ----------------------------------------------------------------------------------- total drift: 0.060290 0.000000 -0.267087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2776294028 eV energy without entropy= -676.2776294028 energy(sigma->0) = -676.27762940 d Force = 0.1973404E-01[ 0.114E-01, 0.281E-01] d Energy = 0.1964527E-01 0.888E-04 d Force = 0.6130962E+02[ 0.614E+02, 0.613E+02] d Ewald = 0.6130965E+02-0.305E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019645 1 .order -0.019734 -0.028064 -0.011404 (g-gl).g = 0.923E-01 g.g = 0.881E-01 gl.gl = 0.975E-01 g(Force) = 0.881E-01 g(Stress)= 0.000E+00 ortho =-0.289E-02 gamma = 0.94672 trial = 0.32871 opt step = 0.55371 (harmonic = 0.55371) maximal distance =0.01608096 next E = -676.281621 (d E = -0.02364) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2265385E-02 (-0.5307224E+00) number of electron 559.9999921 magnetization augmentation part 34.7285156 magnetization free energy = -0.666898002747E+03 energy without entropy= -0.666898002747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1171179E-01 (-0.1320875E-01) number of electron 559.9999921 magnetization augmentation part 34.7265766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8972 0.8972 free energy = -0.666909714535E+03 energy without entropy= -0.666909714535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6465450E-03 (-0.2871852E-03) number of electron 559.9999921 magnetization augmentation part 34.7267853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 1.0208 1.7996 free energy = -0.666909067990E+03 energy without entropy= -0.666909067990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1177036E-03 (-0.2658942E-03) number of electron 559.9999921 magnetization augmentation part 34.7275338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 2.0463 0.9254 0.9254 free energy = -0.666908950287E+03 energy without entropy= -0.666908950287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9928131E-05 (-0.4632839E-04) number of electron 559.9999921 magnetization augmentation part 34.7275338 magnetization free energy = -0.666908940359E+03 energy without entropy= -0.666908940359E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251800 Edisp (eV): -9.37195 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 100057.09740 98932.41351************ 0.00000 0.00000 692.39952 Hartree108936.58762108580.35293-98277.27399 0.00000 -0.00000 430.54295 E(xc) -2504.92186 -2508.62714 -2506.68718 0.00000 0.00000 2.59121 Local ************************202650.09182 -0.00000 0.00000 -1064.23205 n-local -663.48220 -680.80003 -681.95236 -0.00000 -0.00000 -5.29341 augment 148.05131 164.75144 160.90322 0.00000 -0.00000 -2.78704 Kinetic 10092.87883 10349.93251 10265.36700 0.00000 -0.00000 -53.27887 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.88109 -9.62412 -8.57348 0.00000 -0.00000 0.66794 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13.85922 3.25507 0.012910 -0.052760 -0.010128 5.05268 5.90292 1.05170 -0.066426 0.045798 -0.033798 5.05268 10.15268 1.05170 -0.066426 -0.045798 -0.033798 6.00039 6.69787 0.14669 -0.114818 0.012419 0.042995 6.00039 9.35773 0.14669 -0.114818 -0.012419 0.042995 1.28113 1.21904 0.76182 0.012330 -0.049031 -0.024730 1.28113 14.83656 0.76182 0.012330 0.049031 -0.024730 2.81576 1.58126 0.50639 0.026841 -0.027188 0.005534 2.81576 14.47434 0.50639 0.026841 0.027188 0.005534 7.59627 1.99361 4.01643 -0.011760 0.060247 -0.013928 7.59627 14.06199 4.01643 -0.011760 -0.060247 -0.013928 7.29932 3.20262 3.05726 0.036960 -0.041634 -0.022355 7.29932 12.85298 3.05726 0.036960 0.041634 -0.022355 5.42702 0.00000 5.50502 0.034750 0.000000 -0.065601 4.09304 0.00000 6.32338 0.013470 0.000000 -0.006542 ----------------------------------------------------------------------------------- total drift: -0.011124 0.000000 -0.308290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2808945065 eV energy without entropy= -676.2808945065 energy(sigma->0) = -676.28089451 d Force = 0.3600057E-02[-0.606E-03, 0.781E-02] d Energy = 0.3265104E-02 0.335E-03 d Force = 0.4203450E+02[ 0.421E+02, 0.420E+02] d Ewald = 0.4203451E+02-0.101E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4810244E-02 (-0.7011976E+00) number of electron 559.9999911 magnetization augmentation part 34.7285514 magnetization free energy = -0.666913760530E+03 energy without entropy= -0.666913760530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1557226E-01 (-0.1732594E-01) number of electron 559.9999911 magnetization augmentation part 34.7286285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9042 0.9042 free energy = -0.666929332792E+03 energy without entropy= -0.666929332792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8683637E-03 (-0.3608126E-03) number of electron 559.9999911 magnetization augmentation part 34.7274411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 1.0840 1.6251 free energy = -0.666928464429E+03 energy without entropy= -0.666928464429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1977387E-03 (-0.2845341E-03) number of electron 559.9999911 magnetization augmentation part 34.7271296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2771 1.8896 0.9967 0.9451 free energy = -0.666928266690E+03 energy without entropy= -0.666928266690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3114335E-05 (-0.4689586E-04) number of electron 559.9999911 magnetization augmentation part 34.7271296 magnetization free energy = -0.666928269804E+03 energy without entropy= -0.666928269804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9911 2 -38.4859 3 -38.8043 4 -38.8043 5 -37.6798 6 -39.5059 7 -38.5617 8 -38.5617 9 -43.1481 10 -43.1481 11 -43.8352 12 -43.8352 13 -44.1933 14 -44.1023 15 -43.3351 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0.75229 0.012355 -0.025925 -0.035825 1.28373 14.83470 0.75229 0.012355 0.025925 -0.035825 2.81680 1.58335 0.49813 0.025043 -0.012488 -0.001733 2.81680 14.47225 0.49813 0.025043 0.012488 -0.001733 7.59677 1.99387 4.01659 -0.021648 -0.022941 0.013035 7.59677 14.06173 4.01659 -0.021648 0.022941 0.013035 7.30094 3.19914 3.05607 0.076955 -0.044385 0.025530 7.30094 12.85646 3.05607 0.076955 0.044385 0.025530 5.42934 0.00000 5.50317 -0.009964 0.000000 0.060743 4.09465 0.00000 6.32467 0.074748 0.000000 0.001288 ----------------------------------------------------------------------------------- total drift: -0.034766 0.000000 -0.181847 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2963454489 eV energy without entropy= -676.2963454489 energy(sigma->0) = -676.29634545 d Force = 0.1569001E-01[ 0.884E-02, 0.225E-01] d Energy = 0.1545094E-01 0.239E-03 d Force = 0.6015515E+02[ 0.602E+02, 0.601E+02] d Ewald = 0.6015512E+02 0.340E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015451 1 .order -0.015690 -0.022543 -0.008837 (g-gl).g = 0.580E-01 g.g = 0.621E-01 gl.gl = 0.881E-01 g(Force) = 0.621E-01 g(Stress)= 0.000E+00 ortho =-0.270E-02 gamma = 0.65862 trial = 0.37371 opt step = 0.61468 (harmonic = 0.61468) maximal distance =0.01121338 next E = -676.299434 (d E = -0.01854) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5692759E-03 (-0.2911441E+00) number of electron 559.9999909 magnetization augmentation part 34.7278303 magnetization free energy = -0.666927697414E+03 energy without entropy= -0.666927697414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6430964E-02 (-0.7165348E-02) number of electron 559.9999909 magnetization augmentation part 34.7278360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 0.9112 free energy = -0.666934128378E+03 energy without entropy= -0.666934128378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3531426E-03 (-0.1496962E-03) number of electron 559.9999909 magnetization augmentation part 34.7272739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 1.0740 1.6603 free energy = -0.666933775236E+03 energy without entropy= -0.666933775236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7230647E-04 (-0.1182789E-03) number of electron 559.9999909 magnetization augmentation part 34.7271280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.9158 0.9729 0.9729 free energy = -0.666933702929E+03 energy without entropy= -0.666933702929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2241744E-05 (-0.1840716E-04) number of electron 559.9999909 magnetization augmentation part 34.7271280 magnetization free energy = -0.666933705171E+03 energy without entropy= -0.666933705171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9876 2 -38.4751 3 -38.8047 4 -38.8047 5 -37.6840 6 -39.5096 7 -38.5557 8 -38.5557 9 -43.1446 10 -43.1446 11 -43.8361 12 -43.8361 13 -44.1878 14 -44.0904 15 -43.3340 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ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 99956.37865 98825.45054************ -0.00000 -0.00000 697.86193 Hartree108831.93493108482.66131-98171.34260 0.00000 -0.00000 434.28655 E(xc) -2504.87392 -2508.59416 -2506.67788 -0.00000 -0.00000 2.60185 Local ************************202434.38449 -0.00000 -0.00000 -1073.56262 n-local -662.84278 -681.22287 -681.98508 0.00000 -0.00000 -5.21773 augment 148.03268 164.74980 160.92690 -0.00000 0.00000 -2.77989 Kinetic 10091.19199 10350.83587 10265.64666 0.00000 -0.00000 -53.34286 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.86385 -9.62057 -8.57662 0.00000 -0.00000 0.66656 ------------------------------------------------------------------------------------- Total -0.55832 6.46301 -1.24410 0.00000 0.00000 0.51381 in kB -0.25228 2.92036 -0.56216 0.00000 0.00000 0.23217 external pressure = 0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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0.74613 0.012287 -0.010570 -0.042175 1.28541 14.83350 0.74613 0.012287 0.010570 -0.042175 2.81747 1.58470 0.49281 0.023327 -0.002489 -0.005888 2.81747 14.47090 0.49281 0.023327 0.002489 -0.005888 7.59709 1.99403 4.01669 -0.028565 -0.076730 0.031673 7.59709 14.06157 4.01669 -0.028565 0.076730 0.031673 7.30199 3.19690 3.05530 0.102442 -0.045819 0.057014 7.30199 12.85870 3.05530 0.102442 0.045819 0.057014 5.43084 0.00000 5.50197 -0.037797 0.000000 0.141398 4.09569 0.00000 6.32551 0.114367 0.000000 0.007672 ----------------------------------------------------------------------------------- total drift: -0.010495 0.000000 -0.258043 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2992565696 eV energy without entropy= -676.2992565696 energy(sigma->0) = -676.29925657 d Force = 0.2916154E-02[ 0.134E-03, 0.570E-02] d Energy = 0.2911121E-02 0.503E-05 d Force = 0.3883283E+02[ 0.389E+02, 0.388E+02] d Ewald = 0.3883283E+02 0.843E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9366574E-03 (-0.8871409E+00) number of electron 559.9999916 magnetization augmentation part 34.7177363 magnetization free energy = -0.666934639586E+03 energy without entropy= -0.666934639586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1992276E-01 (-0.2237777E-01) number of electron 559.9999916 magnetization augmentation part 34.7226872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 free energy = -0.666954562350E+03 energy without entropy= -0.666954562350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1219423E-02 (-0.4748600E-03) number of electron 559.9999916 magnetization augmentation part 34.7193247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 1.0385 1.9330 free energy = -0.666953342927E+03 energy without entropy= -0.666953342927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2583248E-03 (-0.4555749E-03) number of electron 559.9999916 magnetization augmentation part 34.7159374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.0965 0.9712 0.8938 free energy = -0.666953084603E+03 energy without entropy= -0.666953084603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3136820E-04 (-0.8007917E-04) number of electron 559.9999916 magnetization augmentation part 34.7159374 magnetization free energy = -0.666953053234E+03 energy without entropy= -0.666953053234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9872 2 -38.4787 3 -38.8129 4 -38.8129 5 -37.6741 6 -39.5193 7 -38.5567 8 -38.5567 9 -43.1473 10 -43.1473 11 -43.8359 12 -43.8359 13 -44.1760 14 -44.0799 15 -43.3391 16 -43.3391 17 -97.9506 18 -97.9506 19 -97.8037 20 -97.8037 21 -99.2246 22 -99.2246 23 -98.8740 24 -98.8740 25 -97.2948 26 -96.8110 27 -96.6973 28 -96.6973 29 -98.2291 30 -98.0826 31 -96.5217 32 -96.5217 33 -77.8199 34 -77.8199 35 -77.5341 36 -77.5341 37 -77.6169 38 -77.6169 39 -77.3339 40 -77.3339 41 -77.3186 42 -77.3186 43 -77.2654 44 -77.2654 45 -77.8050 46 -77.8050 47 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----------------------------------------------------------------------------------------------- -.708E+02 0.487E-10 0.101E+03 0.526E-12 0.217E-12 0.391E-12 0.706E+02 0.000E+00 -.102E+03 0.116E+00 0.679E-11 0.186E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.03506 8.02780 3.91239 0.004186 0.000000 0.026840 4.51007 8.02780 6.40952 0.019458 0.000000 0.039747 5.50661 13.27309 6.14999 0.001395 -0.004463 0.024311 5.50661 2.78251 6.14999 0.001395 0.004463 0.024311 1.59009 0.00000 8.30848 -0.038107 0.000000 -0.032010 3.11926 0.00000 3.60200 -0.005465 0.000000 -0.021294 3.07098 4.80165 4.44208 -0.030013 -0.007820 0.013493 3.07098 11.25395 4.44208 -0.030013 0.007820 0.013493 8.79444 11.88819 5.18584 -0.025958 -0.016031 0.060126 8.79444 4.16741 5.18584 -0.025958 0.016031 0.060126 1.83158 3.53242 1.57017 -0.015846 0.057732 0.103401 1.83158 12.52318 1.57017 -0.015846 -0.057732 0.103401 1.39038 8.02780 1.49287 -0.065429 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3.96539 8.02780 2.52968 -0.003846 0.000000 -0.061527 8.24827 0.00000 0.70258 -0.115147 0.000000 -0.075238 7.41643 0.00000 -0.69540 0.037464 0.000000 0.057383 5.80840 0.00000 9.32198 -0.016265 0.000000 0.050470 4.46194 0.00000 10.09780 0.006190 0.000000 -0.015633 1.67068 2.38665 4.24439 0.009957 0.005280 -0.029453 1.67068 13.66895 4.24439 0.009957 -0.005280 -0.029453 0.39282 2.20655 3.26378 -0.023215 0.045461 -0.023228 0.39282 13.84905 3.26378 -0.023215 -0.045461 -0.023228 5.01854 5.91486 1.05233 -0.048935 -0.027388 0.048356 5.01854 10.14074 1.05233 -0.048935 0.027388 0.048356 5.98436 6.70188 0.16270 -0.000099 0.030265 0.034834 5.98436 9.35372 0.16270 -0.000099 -0.030265 0.034834 1.28837 1.22382 0.73534 0.034725 0.044058 -0.065117 1.28837 14.83178 0.73534 0.034725 -0.044058 -0.065117 2.81902 1.58683 0.48409 0.031915 0.010243 -0.014942 2.81902 14.46877 0.48409 0.031915 -0.010243 -0.014942 7.59702 1.99273 4.01750 -0.004395 -0.007734 0.026776 7.59702 14.06287 4.01750 -0.004395 0.007734 0.026776 7.30577 3.19234 3.05522 0.046900 0.000613 -0.036877 7.30577 12.86326 3.05522 0.046900 -0.000613 -0.036877 5.43248 0.00000 5.50291 -0.011317 0.000000 0.067341 4.09970 0.00000 6.32701 0.052854 0.000000 -0.000602 ----------------------------------------------------------------------------------- total drift: -0.057876 0.000000 -0.274091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3161621949 eV energy without entropy= -676.3161621949 energy(sigma->0) = -676.31616219 d Force = 0.1674774E-01[ 0.708E-02, 0.264E-01] d Energy = 0.1690563E-01-0.158E-03 d Force = 0.7448595E+02[ 0.745E+02, 0.744E+02] d Ewald = 0.7448598E+02-0.370E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016906 1 .order -0.016748 -0.026420 -0.007076 (g-gl).g = 0.573E-01 g.g = 0.621E-01 gl.gl = 0.621E-01 g(Force) = 0.621E-01 g(Stress)= 0.000E+00 ortho = 0.556E-03 gamma = 0.92227 trial = 0.42190 opt step = 0.57623 (harmonic = 0.57623) maximal distance =0.00938568 next E = -676.317298 (d E = -0.01804) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3644104E-03 (-0.1186020E+00) number of electron 559.9999922 magnetization augmentation part 34.7138358 magnetization free energy = -0.666952720192E+03 energy without entropy= -0.666952720192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2708024E-02 (-0.3039659E-02) number of electron 559.9999922 magnetization augmentation part 34.7157346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.666955428216E+03 energy without entropy= -0.666955428216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1507779E-03 (-0.6374603E-04) number of electron 559.9999922 magnetization augmentation part 34.7146625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 1.0281 1.9623 free energy = -0.666955277438E+03 energy without entropy= -0.666955277438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5844486E-06 (-0.6007065E-04) number of electron 559.9999922 magnetization augmentation part 34.7146625 magnetization free energy = -0.666955276854E+03 energy without entropy= -0.666955276854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9875 2 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3174786232 eV energy without entropy= -676.3174786232 energy(sigma->0) = -676.31747862 d Force = 0.9619852E-03[-0.664E-03, 0.259E-02] d Energy = 0.1316428E-02-0.354E-03 d Force = 0.2726944E+02[ 0.273E+02, 0.273E+02] d Ewald = 0.2726944E+02-0.257E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7447196E-03 (-0.9025303E+00) number of electron 559.9999938 magnetization augmentation part 34.7140392 magnetization free energy = -0.666954532719E+03 energy without entropy= -0.666954532719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2022608E-01 (-0.2281375E-01) number of electron 559.9999938 magnetization augmentation part 34.7162690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9221 0.9221 free energy = -0.666974758794E+03 energy without entropy= -0.666974758794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1217414E-02 (-0.4977158E-03) number of electron 559.9999938 magnetization augmentation part 34.7137556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 1.0682 1.6967 free energy = -0.666973541380E+03 energy without entropy= -0.666973541380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2444265E-03 (-0.4138207E-03) number of electron 559.9999938 magnetization augmentation part 34.7122857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 1.9593 0.9645 0.9645 free energy = -0.666973296954E+03 energy without entropy= -0.666973296954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8722433E-05 (-0.7107831E-04) number of electron 559.9999938 magnetization augmentation part 34.7122857 magnetization free energy = -0.666973288231E+03 energy without entropy= -0.666973288231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9881 2 -38.4817 3 -38.8196 4 -38.8196 5 -37.6644 6 -39.5228 7 -38.5602 8 -38.5602 9 -43.1503 10 -43.1503 11 -43.8345 12 -43.8345 13 -44.1793 14 -44.0728 15 -43.3430 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0.012278 -0.043719 1.29324 14.82808 0.71935 -0.006334 -0.012278 -0.043719 2.82184 1.59001 0.47207 0.050336 0.012374 -0.015918 2.82184 14.46559 0.47207 0.050336 -0.012374 -0.015918 7.59704 1.99139 4.01913 0.005412 0.000964 0.032980 7.59704 14.06421 4.01913 0.005412 -0.000964 0.032980 7.31140 3.18665 3.05356 0.036819 0.025034 -0.056914 7.31140 12.86895 3.05356 0.036819 -0.025034 -0.056914 5.43465 0.00000 5.50505 0.043708 0.000000 -0.082150 4.10570 0.00000 6.32894 -0.034024 0.000000 -0.009687 ----------------------------------------------------------------------------------- total drift: 0.005955 0.000000 -0.205154 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3330231416 eV energy without entropy= -676.3330231416 energy(sigma->0) = -676.33302314 d Force = 0.1468041E-01[ 0.754E-02, 0.218E-01] d Energy = 0.1554452E-01-0.864E-03 d Force = 0.7585115E+02[ 0.759E+02, 0.758E+02] d Ewald = 0.7585125E+02-0.105E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015545 1 .order -0.014680 -0.021818 -0.007542 (g-gl).g = 0.561E-01 g.g = 0.521E-01 gl.gl = 0.621E-01 g(Force) = 0.521E-01 g(Stress)= 0.000E+00 ortho =-0.430E-02 gamma = 0.90258 trial = 0.45277 opt step = 0.61312 (harmonic = 0.69198) maximal distance =0.00976875 next E = -676.334397 (d E = -0.01692) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1189327E-03 (-0.1126921E+00) number of electron 559.9999945 magnetization augmentation part 34.7125729 magnetization free energy = -0.666973415886E+03 energy without entropy= -0.666973415886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2550869E-02 (-0.2857706E-02) number of electron 559.9999945 magnetization augmentation part 34.7132814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 0.9472 free energy = -0.666975966755E+03 energy without entropy= -0.666975966755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1384482E-03 (-0.6055335E-04) number of electron 559.9999945 magnetization augmentation part 34.7126132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 1.0470 1.7812 free energy = -0.666975828307E+03 energy without entropy= -0.666975828307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2784451E-05 (-0.5009917E-04) number of electron 559.9999945 magnetization augmentation part 34.7126132 magnetization free energy = -0.666975825523E+03 energy without entropy= -0.666975825523E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9888 2 -38.4818 3 -38.8206 4 -38.8206 5 -37.6645 6 -39.5217 7 -38.5619 8 -38.5619 9 -43.1524 10 -43.1524 11 -43.8338 12 -43.8338 13 -44.1819 14 -44.0707 15 -43.3438 16 -43.3438 17 -97.9559 18 -97.9559 19 -97.8257 20 -97.8257 21 -99.2164 22 -99.2164 23 -98.8777 24 -98.8777 25 -97.3220 26 -96.8288 27 -96.6917 28 -96.6917 29 -98.2268 30 -98.0490 31 -96.5194 32 -96.5194 33 -77.8233 34 -77.8233 35 -77.5572 36 -77.5572 37 -77.5920 38 -77.5920 39 -77.3523 40 -77.3523 41 -77.3212 42 -77.3212 43 -77.3212 44 -77.3212 45 -77.8165 46 -77.8165 47 -77.3796 48 -77.3796 49 -76.9106 50 -80.1509 51 -78.8064 52 -78.8064 53 -76.9972 54 -76.9972 55 -78.7446 56 -78.7446 57 -78.8003 58 -78.8003 59 -79.2760 60 -78.6768 61 -78.6768 62 -78.6890 63 -78.6890 64 -78.7665 65 -78.7665 66 -78.9197 67 -78.9197 68 -78.8576 69 -78.8576 70 -78.3160 71 -78.3160 72 -78.8695 73 -78.8695 74 -78.2560 75 -78.2560 76 -80.2250 77 -76.7004 78 -79.4801 79 -79.4801 80 -78.1659 81 -78.1659 82 -79.6407 83 -79.6407 84 -79.2626 85 -79.2626 86 -78.4557 87 -40.9356 88 -40.9559 89 -42.9981 90 -44.1580 91 -41.7072 92 -41.7072 93 -42.1735 94 -42.1735 95 -40.8243 96 -40.8243 97 -40.9184 98 -40.9184 99 -42.4732 100 -42.4732 101 -41.4298 102 -41.4298 103 -42.2857 104 -42.2857 105 -41.5639 106 -41.5639 107 -42.5181 108 -42.7305 109 -42.9800 110 -44.2581 111 -40.7307 112 -40.7291 113 -41.9098 114 -41.9098 115 -43.2517 116 -43.2517 117 -41.8573 118 -41.8573 119 -42.2946 120 -42.2946 121 -42.9034 122 -42.9034 123 -43.0779 124 -43.0779 125 -42.8609 126 -42.8609 127 -42.2935 128 -42.2935 129 -42.4863 130 -42.2965 E-fermi : -3.0740 XC(G=0): -4.2181 alpha+bet : -3.3226 Fermi energy: -3.0740497410 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.0471 0.00000 302 3.0785 0.00000 303 3.1026 0.00000 304 3.1903 0.00000 305 3.1974 0.00000 306 3.2194 0.00000 307 3.2550 0.00000 308 3.3029 0.00000 309 3.3902 0.00000 310 3.4472 0.00000 311 3.4606 0.00000 312 3.5111 0.00000 313 3.5789 0.00000 314 3.6146 0.00000 315 3.6507 0.00000 316 3.6747 0.00000 317 3.7146 0.00000 318 3.7435 0.00000 319 3.7725 0.00000 320 3.7865 0.00000 321 3.7983 0.00000 322 3.8507 0.00000 323 3.8668 0.00000 324 3.8764 0.00000 325 3.9152 0.00000 326 3.9293 0.00000 327 3.9506 0.00000 328 3.9736 0.00000 329 4.0013 0.00000 330 4.0235 0.00000 331 4.0380 0.00000 332 4.0731 0.00000 333 4.0919 0.00000 334 4.1273 0.00000 335 4.1745 0.00000 336 4.1885 0.00000 337 4.2099 0.00000 338 4.2499 0.00000 339 4.2966 0.00000 340 4.3442 0.00000 341 4.3649 0.00000 342 4.3714 0.00000 343 4.4070 0.00000 344 4.4270 0.00000 345 4.4383 0.00000 346 4.4919 0.00000 347 4.4996 0.00000 348 4.5088 0.00000 349 4.5379 0.00000 350 4.5487 0.00000 351 4.5534 0.00000 352 4.5781 0.00000 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-22.3795 2.00000 49 -22.2655 2.00000 50 -22.2652 2.00000 51 -22.0860 2.00000 52 -22.0857 2.00000 53 -22.0239 2.00000 54 -22.0234 2.00000 55 -21.9255 2.00000 56 -21.9151 2.00000 57 -21.8406 2.00000 58 -21.8395 2.00000 59 -21.6820 2.00000 60 -21.6802 2.00000 61 -21.6018 2.00000 62 -21.3826 2.00000 63 -17.8883 2.00000 64 -17.7112 2.00000 65 -16.9163 2.00000 66 -16.5081 2.00000 67 -16.4381 2.00000 68 -16.3877 2.00000 69 -16.2835 2.00000 70 -16.1682 2.00000 71 -15.8163 2.00000 72 -15.6741 2.00000 73 -15.6630 2.00000 74 -15.2492 2.00000 75 -15.2070 2.00000 76 -15.1552 2.00000 77 -15.1128 2.00000 78 -15.1085 2.00000 79 -15.1076 2.00000 80 -15.0973 2.00000 81 -15.0582 2.00000 82 -15.0394 2.00000 83 -14.9690 2.00000 84 -14.9624 2.00000 85 -14.8690 2.00000 86 -14.8647 2.00000 87 -14.7828 2.00000 88 -14.7754 2.00000 89 -14.7280 2.00000 90 -14.7044 2.00000 91 -14.6993 2.00000 92 -13.9978 2.00000 93 -13.9292 2.00000 94 -13.9266 2.00000 95 -13.3833 2.00000 96 -13.1770 2.00000 97 -13.1005 2.00000 98 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----------------------------------------------------------------------------------- total drift: -0.094323 0.000000 -0.269049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3346795735 eV energy without entropy= -676.3346795735 energy(sigma->0) = -676.33467957 d Force = 0.1399254E-02[ 0.127E-03, 0.267E-02] d Energy = 0.1656432E-02-0.257E-03 d Force = 0.2689663E+02[ 0.269E+02, 0.269E+02] d Ewald = 0.2689664E+02-0.534E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3948623E-02 (-0.8500170E+00) number of electron 559.9999959 magnetization augmentation part 34.7183685 magnetization free energy = -0.666979776930E+03 energy without entropy= -0.666979776930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1845537E-01 (-0.2121568E-01) number of electron 559.9999959 magnetization augmentation part 34.7175447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 0.8920 free energy = -0.666998232302E+03 energy without entropy= -0.666998232302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1175016E-02 (-0.4939827E-03) number of electron 559.9999959 magnetization augmentation part 34.7176166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 1.0622 1.7077 free energy = -0.666997057286E+03 energy without entropy= -0.666997057286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3157180E-03 (-0.4067193E-03) number of electron 559.9999959 magnetization augmentation part 34.7181009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3035 2.0122 0.9491 0.9491 free energy = -0.666996741568E+03 energy without entropy= -0.666996741568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1863629E-04 (-0.7780472E-04) number of electron 559.9999959 magnetization augmentation part 34.7181009 magnetization free energy = -0.666996722932E+03 energy without entropy= -0.666996722932E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.055601 0.016217 0.15327 10.61610 2.17498 -0.002402 0.055601 0.016217 4.79671 2.76528 2.04759 0.018728 -0.040055 -0.028666 4.79671 13.29032 2.04759 0.018728 0.040055 -0.028666 1.49709 8.02780 5.22513 -0.054551 0.000000 -0.042592 7.52509 8.02780 7.25510 0.055623 0.000000 -0.017912 2.40747 14.10814 5.87627 -0.002341 0.004404 -0.045333 2.40747 1.94746 5.87627 -0.002341 -0.004404 -0.045333 6.67202 0.00000 3.68932 0.000446 0.000000 0.025695 0.19129 0.00000 1.87628 0.016991 0.000000 -0.042064 5.56584 6.21994 3.61040 -0.000650 -0.003840 -0.030566 5.56584 9.83566 3.61040 -0.000650 0.003840 -0.030566 4.67110 12.01748 8.64530 -0.048814 -0.004015 0.005576 4.67110 4.03812 8.64530 -0.048814 0.004015 0.005576 8.45654 11.80950 8.39648 -0.028165 -0.045214 0.008057 8.45654 4.24610 8.39648 -0.028165 0.045214 0.008057 7.06474 13.72646 8.43772 -0.004593 -0.038725 0.017877 7.06474 2.32914 8.43772 -0.004593 0.038725 0.017877 9.50877 14.02828 8.64680 0.009184 0.014147 -0.030177 9.50877 2.02732 8.64680 0.009184 -0.014147 -0.030177 4.03533 9.65184 8.80910 -0.007404 0.010253 0.029145 4.03533 6.40376 8.80910 -0.007404 -0.010253 0.029145 2.36846 11.34205 8.17210 0.034476 -0.017295 -0.030419 2.36846 4.71355 8.17210 0.034476 0.017295 -0.030419 8.52034 13.37904 6.50282 0.031727 -0.003460 0.058275 8.52034 2.67656 6.50282 0.031727 0.003460 0.058275 4.19395 10.74394 6.64584 0.025743 0.026269 0.056540 4.19395 5.31166 6.64584 0.025743 -0.026269 0.056540 0.40716 8.02780 9.53840 -0.050340 0.000000 0.032145 2.52876 8.02780 -0.12348 0.085321 0.000000 0.081667 7.24016 10.79292 5.84247 -0.022301 -0.004997 -0.001645 7.24016 5.26268 5.84247 -0.022301 0.004997 -0.001645 2.81531 14.04108 9.58690 -0.036151 -0.069348 0.017840 2.81531 2.01452 9.58690 -0.036151 0.069348 0.017840 6.42427 10.00330 9.78434 0.058930 -0.079607 -0.021245 6.42427 6.05230 9.78434 0.058930 0.079607 -0.021245 0.77660 10.96943 6.03430 -0.038516 0.008509 -0.013826 0.77660 5.08617 6.03430 -0.038516 -0.008509 -0.013826 2.98562 8.02780 2.65385 -0.124967 0.000000 0.036718 3.82242 3.76014 1.49116 0.044308 0.001827 0.047997 3.82242 12.29546 1.49116 0.044308 -0.001827 0.047997 9.46987 4.24782 1.33125 0.003070 -0.009310 0.002102 9.46987 11.80778 1.33125 0.003070 0.009310 0.002102 1.65819 5.43670 2.34277 -0.004695 0.037409 -0.078560 1.65819 10.61890 2.34277 -0.004695 -0.037409 -0.078560 9.41687 6.72442 1.49651 0.065251 -0.014131 0.047569 9.41687 9.33118 1.49651 0.065251 0.014131 0.047569 4.45169 1.42079 1.35115 -0.056825 -0.001122 -0.049616 4.45169 14.63481 1.35115 -0.056825 0.001122 -0.049616 6.18534 3.09234 1.72136 -0.086438 0.060621 0.006273 6.18534 12.96326 1.72136 -0.086438 -0.060621 0.006273 9.07683 5.39710 3.48680 -0.012306 -0.048951 0.025493 9.07683 10.65850 3.48680 -0.012306 0.048951 0.025493 4.54945 2.57826 3.48674 -0.019558 0.025829 0.078275 4.54945 13.47734 3.48674 -0.019558 -0.025829 0.078275 7.33708 0.00000 0.26265 -0.138969 0.000000 0.023572 5.41877 0.00000 10.22347 -0.000036 0.000000 0.033819 1.24396 2.67799 3.34807 0.072660 -0.041036 -0.048543 1.24396 13.37761 3.34807 0.072660 0.041036 -0.048543 5.01499 6.52298 0.28141 -0.041338 -0.060674 -0.016351 5.01499 9.53262 0.28141 -0.041338 0.060674 -0.016351 1.90451 1.93866 0.34606 0.055498 0.059295 -0.014704 1.90451 14.11694 0.34606 0.055498 -0.059295 -0.014704 7.84477 2.92581 3.85929 0.030203 0.019480 -0.050101 7.84477 13.12979 3.85929 0.030203 -0.019480 -0.050101 5.08640 0.00000 6.42188 0.024177 0.000000 0.008089 1.37968 8.02780 9.57823 0.018551 0.000000 -0.002360 0.19387 8.02780 8.58892 -0.034877 0.000000 -0.026851 3.51340 8.02780 0.00237 0.133883 0.000000 0.036068 2.35653 8.02780 -1.07240 -0.041405 0.000000 -0.182568 6.59729 10.46437 5.13315 -0.025267 -0.024600 -0.022390 6.59729 5.59123 5.13315 -0.025267 0.024600 -0.022390 7.38475 10.02549 6.45491 0.004715 -0.036751 0.008333 7.38475 6.03011 6.45491 0.004715 0.036751 0.008333 3.57365 13.46378 9.36448 0.000997 -0.000009 -0.009836 3.57365 2.59182 9.36448 0.000997 0.000009 -0.009836 2.04814 13.46038 9.40717 0.046750 0.058956 0.009254 2.04814 2.59522 9.40717 0.046750 -0.058956 0.009254 7.07751 9.36024 9.43888 0.012936 0.076063 0.021555 7.07751 6.69536 9.43888 0.012936 -0.076063 0.021555 5.50175 9.68234 9.49458 -0.006183 0.033026 0.006517 5.50175 6.37326 9.49458 -0.006183 -0.033026 0.006517 0.86793 9.99260 5.91028 0.026272 -0.000499 -0.001642 0.86793 6.06300 5.91028 0.026272 0.000499 -0.001642 1.25443 11.18606 6.89447 0.020441 0.009262 0.014462 1.25443 4.86954 6.89447 0.020441 -0.009262 0.014462 2.78766 8.02780 3.62916 -0.077246 0.000000 -0.093207 3.95716 8.02780 2.53641 0.072396 0.000000 -0.006697 8.25223 0.00000 0.68824 -0.001805 0.000000 -0.019341 7.41630 0.00000 -0.70187 0.033709 0.000000 -0.009186 5.81293 0.00000 9.33310 -0.001488 0.000000 0.006404 4.45451 0.00000 10.08610 0.002506 0.000000 -0.011257 1.67002 2.37336 4.24579 0.007408 0.000331 0.009452 1.67002 13.68224 4.24579 0.007408 -0.000331 0.009452 0.38177 2.22177 3.27027 -0.025126 0.038446 -0.010450 0.38177 13.83383 3.27027 -0.025126 -0.038446 -0.010450 4.97943 5.92512 1.05644 -0.034934 0.007899 -0.010693 4.97943 10.13048 1.05644 -0.034934 -0.007899 -0.010693 5.96512 6.70845 0.18276 -0.090440 0.008065 0.044576 5.96512 9.34715 0.18276 -0.090440 -0.008065 0.044576 1.29759 1.23133 0.70311 -0.030441 -0.025381 -0.020646 1.29759 14.82427 0.70311 -0.030441 0.025381 -0.020646 2.82605 1.59334 0.46038 0.087186 -0.004047 -0.004583 2.82605 14.46226 0.46038 0.087186 0.004047 -0.004583 7.59725 1.99017 4.02169 -0.008609 -0.072938 0.046912 7.59725 14.06543 4.02169 -0.008609 0.072938 0.046912 7.31782 3.18212 3.05028 0.072107 0.001989 0.011171 7.31782 12.87348 3.05028 0.072107 -0.001989 0.011171 5.43808 0.00000 5.50441 0.020005 0.000000 0.014026 4.11023 0.00000 6.33045 0.008945 0.000000 0.006539 ----------------------------------------------------------------------------------- total drift: 0.027903 0.000000 -0.137806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3533296199 eV energy without entropy= -676.3533296199 energy(sigma->0) = -676.35332962 d Force = 0.1801787E-01[ 0.116E-01, 0.245E-01] d Energy = 0.1865005E-01-0.632E-03 d Force = 0.6381370E+02[ 0.639E+02, 0.637E+02] d Ewald = 0.6381362E+02 0.750E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018650 1 .order -0.018018 -0.024452 -0.011584 (g-gl).g = 0.452E-01 g.g = 0.497E-01 gl.gl = 0.521E-01 g(Force) = 0.497E-01 g(Stress)= 0.000E+00 ortho = 0.794E-03 gamma = 0.86789 trial = 0.48484 opt step = 0.78081 (harmonic = 0.92132) maximal distance =0.01264185 next E = -676.357009 (d E = -0.02233) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6196289E-03 (-0.3158595E+00) number of electron 559.9999969 magnetization augmentation part 34.7211341 magnetization free energy = -0.666996121939E+03 energy without entropy= -0.666996121939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6913197E-02 (-0.7941461E-02) number of electron 559.9999969 magnetization augmentation part 34.7203726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 0.9001 free energy = -0.667003035136E+03 energy without entropy= -0.667003035136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4288059E-03 (-0.1788332E-03) number of electron 559.9999969 magnetization augmentation part 34.7206424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 1.0552 1.7488 free energy = -0.667002606330E+03 energy without entropy= -0.667002606330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9953877E-04 (-0.1491603E-03) number of electron 559.9999969 magnetization augmentation part 34.7210289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 2.0474 0.9584 0.9584 free energy = -0.667002506792E+03 energy without entropy= -0.667002506792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6253467E-06 (-0.2973350E-04) number of electron 559.9999969 magnetization augmentation part 34.7210289 magnetization free energy = -0.667002506166E+03 energy without entropy= -0.667002506166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0084 2 -38.5003 3 -38.8497 4 -38.8497 5 -37.6706 6 -39.5214 7 -38.5899 8 -38.5899 9 -43.1715 10 -43.1715 11 -43.8239 12 -43.8239 13 -44.2091 14 -44.0489 15 -43.3862 16 -43.3862 17 -97.9876 18 -97.9876 19 -97.8367 20 -97.8367 21 -99.2105 22 -99.2105 23 -98.8646 24 -98.8646 25 -97.3511 26 -96.8670 27 -96.6983 28 -96.6983 29 -98.2193 30 -98.0029 31 -96.5175 32 -96.5175 33 -77.8713 34 -77.8713 35 -77.5742 36 -77.5742 37 -77.6535 38 -77.6535 39 -77.3802 40 -77.3802 41 -77.3518 42 -77.3518 43 -77.2817 44 -77.2817 45 -77.8328 46 -77.8328 47 -77.4047 48 -77.4047 49 -76.9295 50 -80.1084 51 -78.8441 52 -78.8441 53 -77.0029 54 -77.0029 55 -78.7630 56 -78.7630 57 -78.8315 58 -78.8315 59 -79.2555 60 -78.6849 61 -78.6849 62 -78.6700 63 -78.6700 64 -78.7669 65 -78.7669 66 -78.9298 67 -78.9298 68 -78.8238 69 -78.8238 70 -78.2742 71 -78.2742 72 -78.8784 73 -78.8784 74 -78.2735 75 -78.2735 76 -80.2040 77 -76.7152 78 -79.4870 79 -79.4870 80 -78.1594 81 -78.1594 82 -79.6084 83 -79.6084 84 -79.2595 85 -79.2595 86 -78.4539 87 -40.9544 88 -40.9757 89 -42.9273 90 -44.1326 91 -41.7552 92 -41.7552 93 -42.2149 94 -42.2149 95 -40.8411 96 -40.8411 97 -40.8595 98 -40.8595 99 -42.4407 100 -42.4407 101 -41.4669 102 -41.4669 103 -42.3393 104 -42.3393 105 -41.6168 106 -41.6168 107 -42.5113 108 -42.7529 109 -42.9642 110 -44.2511 111 -40.7384 112 -40.7365 113 -41.9324 114 -41.9324 115 -43.2757 116 -43.2757 117 -41.8576 118 -41.8576 119 -42.2918 120 -42.2918 121 -42.8799 122 -42.8799 123 -43.0655 124 -43.0655 125 -42.8856 126 -42.8856 127 -42.2416 128 -42.2416 129 -42.4147 130 -42.2612 E-fermi : -3.0794 XC(G=0): -4.2185 alpha+bet : -3.3226 Fermi energy: -3.0793840217 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2494 2.00000 2 -31.7323 2.00000 3 -31.5795 2.00000 4 -31.5790 2.00000 5 -31.3575 2.00000 6 -31.3573 2.00000 7 -31.2293 2.00000 8 -30.4100 2.00000 9 -27.7159 2.00000 10 -27.7020 2.00000 11 -27.2569 2.00000 12 -27.2491 2.00000 13 -26.3816 2.00000 14 -26.3816 2.00000 15 -26.2055 2.00000 16 -26.2049 2.00000 17 -24.7463 2.00000 18 -24.6962 2.00000 19 -24.3053 2.00000 20 -24.2677 2.00000 21 -24.0336 2.00000 22 -24.0297 2.00000 23 -23.8747 2.00000 24 -23.8715 2.00000 25 -23.8424 2.00000 26 -23.6733 2.00000 27 -23.6504 2.00000 28 -23.5936 2.00000 29 -23.5167 2.00000 30 -23.4232 2.00000 31 -23.4172 2.00000 32 -23.3796 2.00000 33 -23.3731 2.00000 34 -23.3397 2.00000 35 -23.3227 2.00000 36 -23.2222 2.00000 37 -23.2148 2.00000 38 -23.1838 2.00000 39 -23.1536 2.00000 40 -23.1489 2.00000 41 -23.0372 2.00000 42 -23.0362 2.00000 43 -23.0009 2.00000 44 -22.9188 2.00000 45 -22.8705 2.00000 46 -22.7892 2.00000 47 -22.4058 2.00000 48 -22.4048 2.00000 49 -22.2736 2.00000 50 -22.2734 2.00000 51 -22.0938 2.00000 52 -22.0929 2.00000 53 -22.0438 2.00000 54 -22.0423 2.00000 55 -21.9604 2.00000 56 -21.9498 2.00000 57 -21.8874 2.00000 58 -21.8863 2.00000 59 -21.6765 2.00000 60 -21.6739 2.00000 61 -21.6241 2.00000 62 -21.3929 2.00000 63 -17.8754 2.00000 64 -17.6727 2.00000 65 -16.9497 2.00000 66 -16.5121 2.00000 67 -16.4414 2.00000 68 -16.4275 2.00000 69 -16.2807 2.00000 70 -16.1631 2.00000 71 -15.8128 2.00000 72 -15.6745 2.00000 73 -15.6659 2.00000 74 -15.2673 2.00000 75 -15.2277 2.00000 76 -15.1710 2.00000 77 -15.1398 2.00000 78 -15.1365 2.00000 79 -15.1355 2.00000 80 -15.1248 2.00000 81 -15.0856 2.00000 82 -15.0666 2.00000 83 -14.9915 2.00000 84 -14.9904 2.00000 85 -14.8936 2.00000 86 -14.8895 2.00000 87 -14.8072 2.00000 88 -14.8023 2.00000 89 -14.7470 2.00000 90 -14.7230 2.00000 91 -14.7190 2.00000 92 -14.0047 2.00000 93 -13.9363 2.00000 94 -13.9332 2.00000 95 -13.3768 2.00000 96 -13.1486 2.00000 97 -13.1094 2.00000 98 -12.9139 2.00000 99 -12.8057 2.00000 100 -12.6099 2.00000 101 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----------------------------------------------------------------------------------- 8.04250 8.02780 3.91678 0.002803 0.000000 0.011559 4.50560 8.02780 6.41276 0.040275 0.000000 0.025727 5.50885 13.26976 6.15915 -0.016644 0.020774 -0.000187 5.50885 2.78584 6.15915 -0.016644 -0.020774 -0.000187 1.58686 0.00000 8.30717 -0.043902 0.000000 -0.031244 3.11968 0.00000 3.59388 -0.016872 0.000000 -0.018040 3.07314 4.79271 4.46175 -0.015270 -0.005471 -0.012590 3.07314 11.26289 4.46175 -0.015270 0.005471 -0.012590 8.78723 11.88567 5.19535 0.032298 -0.031548 -0.007177 8.78723 4.16993 5.19535 0.032298 0.031548 -0.007177 1.84209 3.52704 1.58091 -0.045864 0.020570 0.050347 1.84209 12.52856 1.58091 -0.045864 -0.020570 0.050347 1.38817 8.02780 1.48104 -0.070987 0.000000 0.032352 5.80428 0.00000 1.49203 0.073909 0.000000 -0.114256 6.56253 11.87087 9.11118 0.063090 -0.060166 -0.005812 6.56253 4.18473 9.11118 0.063090 0.060166 -0.005812 8.45415 13.27447 8.00900 0.048092 -0.027941 -0.073056 8.45415 2.78113 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13.72578 8.43905 -0.036606 -0.024752 0.032313 7.06541 2.32982 8.43905 -0.036606 0.024752 0.032313 9.50911 14.02751 8.64731 -0.014745 0.012598 -0.045509 9.50911 2.02809 8.64731 -0.014745 -0.012598 -0.045509 4.03545 9.65075 8.81109 0.010868 0.005171 0.047066 4.03545 6.40485 8.81109 0.010868 -0.005171 0.047066 2.37014 11.34300 8.17352 0.086193 -0.050306 -0.043530 2.37014 4.71260 8.17352 0.086193 0.050306 -0.043530 8.51795 13.37817 6.50241 0.029564 0.012229 0.110645 8.51795 2.67743 6.50241 0.029564 -0.012229 0.110645 4.19673 10.74221 6.64918 0.050479 0.033836 0.006004 4.19673 5.31339 6.64918 0.050479 -0.033836 0.006004 0.40467 8.02780 9.54004 -0.036014 0.000000 0.027442 2.52730 8.02780 -0.12912 0.109656 0.000000 0.117729 7.23875 10.79200 5.84084 -0.013399 0.009155 0.008417 7.23875 5.26360 5.84084 -0.013399 -0.009155 0.008417 2.81546 14.04236 9.58593 -0.115531 -0.124499 0.006281 2.81546 2.01324 9.58593 -0.115531 0.124499 0.006281 6.42503 10.00198 9.78598 0.120301 -0.124056 -0.053547 6.42503 6.05362 9.78598 0.120301 0.124056 -0.053547 0.77622 10.96771 6.03603 -0.068868 0.036177 -0.042725 0.77622 5.08789 6.03603 -0.068868 -0.036177 -0.042725 2.98476 8.02780 2.65383 -0.215668 0.000000 -0.044239 3.82356 3.76017 1.49110 0.023593 0.020367 0.038190 3.82356 12.29543 1.49110 0.023593 -0.020367 0.038190 9.47251 4.24647 1.33291 -0.007628 -0.029863 -0.001846 9.47251 11.80913 1.33291 -0.007628 0.029863 -0.001846 1.65884 5.43612 2.34418 0.030420 0.040470 -0.068184 1.65884 10.61948 2.34418 0.030420 -0.040470 -0.068184 9.41668 6.72145 1.49768 0.064477 0.042880 0.022969 9.41668 9.33415 1.49768 0.064477 -0.042880 0.022969 4.45269 1.42083 1.34968 -0.053069 0.010483 -0.041523 4.45269 14.63477 1.34968 -0.053069 -0.010483 -0.041523 6.18730 3.09080 1.72183 -0.147578 0.057215 0.020119 6.18730 12.96480 1.72183 -0.147578 -0.057215 0.020119 9.07937 5.39562 3.48676 -0.049602 -0.056738 0.099987 9.07937 10.65998 3.48676 -0.049602 0.056738 0.099987 4.55073 2.57739 3.48460 -0.049090 0.021881 0.168526 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----------------------------------------------------------------------------------- total drift: 0.028252 0.000000 -0.119640 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3576976364 eV energy without entropy= -676.3576976364 energy(sigma->0) = -676.35769764 d Force = 0.4553377E-02[ 0.203E-02, 0.707E-02] d Energy = 0.4368017E-02 0.185E-03 d Force = 0.3902846E+02[ 0.391E+02, 0.390E+02] d Ewald = 0.3902844E+02 0.143E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5443355E-02 (-0.6212915E+00) number of electron 559.9999983 magnetization augmentation part 34.7224649 magnetization free energy = -0.667007950147E+03 energy without entropy= -0.667007950147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1354726E-01 (-0.1537783E-01) number of electron 559.9999983 magnetization augmentation part 34.7211785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 free energy = -0.667021497402E+03 energy without entropy= -0.667021497402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8131366E-03 (-0.3340346E-03) number of electron 559.9999983 magnetization augmentation part 34.7214990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 1.0721 1.6556 free energy = -0.667020684265E+03 energy without entropy= -0.667020684265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2088083E-03 (-0.3011442E-03) number of electron 559.9999983 magnetization augmentation part 34.7216732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 1.9735 0.9374 0.9374 free energy = -0.667020475457E+03 energy without entropy= -0.667020475457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5537302E-05 (-0.5298697E-04) number of electron 559.9999983 magnetization augmentation part 34.7216732 magnetization free energy = -0.667020469920E+03 energy without entropy= -0.667020469920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0154 2 -38.5068 3 -38.8587 4 -38.8587 5 -37.6754 6 -39.5173 7 -38.5989 8 -38.5989 9 -43.1830 10 -43.1830 11 -43.8153 12 -43.8153 13 -44.2069 14 -44.0506 15 -43.3978 16 -43.3978 17 -98.0003 18 -98.0003 19 -97.8420 20 -97.8420 21 -99.2135 22 -99.2135 23 -98.8563 24 -98.8563 25 -97.3643 26 -96.8793 27 -96.7028 28 -96.7028 29 -98.2237 30 -97.9943 31 -96.5180 32 -96.5180 33 -77.8738 34 -77.8738 35 -77.5784 36 -77.5784 37 -77.6644 38 -77.6644 39 -77.3912 40 -77.3912 41 -77.3579 42 -77.3579 43 -77.3036 44 -77.3036 45 -77.8593 46 -77.8593 47 -77.4041 48 -77.4041 49 -76.9359 50 -80.0735 51 -78.8547 52 -78.8547 53 -77.0079 54 -77.0079 55 -78.7679 56 -78.7679 57 -78.8499 58 -78.8499 59 -79.2378 60 -78.6714 61 -78.6714 62 -78.6808 63 -78.6808 64 -78.7678 65 -78.7678 66 -78.9298 67 -78.9298 68 -78.8218 69 -78.8218 70 -78.2832 71 -78.2832 72 -78.8801 73 -78.8801 74 -78.2475 75 -78.2475 76 -80.2065 77 -76.7219 78 -79.4909 79 -79.4909 80 -78.1553 81 -78.1553 82 -79.5827 83 -79.5827 84 -79.2673 85 -79.2673 86 -78.4568 87 -40.9509 88 -40.9714 89 -42.8856 90 -44.0456 91 -41.7636 92 -41.7636 93 -42.2210 94 -42.2210 95 -40.8428 96 -40.8428 97 -40.8926 98 -40.8926 99 -42.4750 100 -42.4750 101 -41.4711 102 -41.4711 103 -42.3543 104 -42.3543 105 -41.6326 106 -41.6326 107 -42.5105 108 -42.7037 109 -42.9469 110 -44.2444 111 -40.7415 112 -40.7418 113 -41.9422 114 -41.9422 115 -43.2654 116 -43.2654 117 -41.8591 118 -41.8591 119 -42.2941 120 -42.2941 121 -42.8409 122 -42.8409 123 -43.0376 124 -43.0376 125 -42.8647 126 -42.8647 127 -42.2570 128 -42.2570 129 -42.4139 130 -42.2551 E-fermi : -3.0863 XC(G=0): -4.2198 alpha+bet : -3.3226 Fermi energy: -3.0863376780 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2451 2.00000 2 -31.7392 2.00000 3 -31.5885 2.00000 4 -31.5879 2.00000 5 -31.3657 2.00000 6 -31.3655 2.00000 7 -31.2358 2.00000 8 -30.4150 2.00000 9 -27.7289 2.00000 10 -27.7153 2.00000 11 -27.2513 2.00000 12 -27.2435 2.00000 13 -26.3951 2.00000 14 -26.3951 2.00000 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251905 Edisp (eV): -9.35302 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 99558.24958 98463.25145************ -0.00000 0.00000 701.51081 Hartree108426.72264108116.18187-97771.24475 0.00000 -0.00000 434.00090 E(xc) -2504.72924 -2508.44677 -2506.57729 0.00000 -0.00000 2.59519 Local ************************201634.35621 -0.00000 0.00000 -1075.78362 n-local -662.61733 -681.07156 -681.93499 0.00000 0.00000 -4.88582 augment 147.79770 164.80409 160.99590 0.00000 0.00000 -2.93061 Kinetic 10087.92197 10351.40900 10266.08033 0.00001 -0.00000 -54.66500 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.79845 -9.65110 -8.54644 0.00000 -0.00000 0.67881 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13.82418 3.27299 -0.019019 -0.036467 -0.000322 4.95853 5.93062 1.05805 -0.035540 -0.020534 0.013513 4.95853 10.12498 1.05805 -0.035540 0.020534 0.013513 5.95203 6.71213 0.19457 -0.054289 0.012457 0.035813 5.95203 9.34347 0.19457 -0.054289 -0.012457 0.035813 1.30134 1.23464 0.68589 0.011838 0.010976 -0.030852 1.30134 14.82096 0.68589 0.011838 -0.010976 -0.030852 2.83252 1.59666 0.44825 0.073295 0.002225 0.005384 2.83252 14.45894 0.44825 0.073295 -0.002225 0.005384 7.59726 1.98712 4.02547 0.003053 -0.028543 0.030075 7.59726 14.06848 4.02547 0.003053 0.028543 0.030075 7.32619 3.17752 3.04718 0.073806 -0.008935 0.034582 7.32619 12.87808 3.04718 0.073806 0.008935 0.034582 5.44212 0.00000 5.50412 -0.000339 0.000000 0.103755 4.11514 0.00000 6.33217 0.077100 0.000000 0.025489 ----------------------------------------------------------------------------------- total drift: 0.038919 0.000000 -0.078456 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3734948249 eV energy without entropy= -676.3734948249 energy(sigma->0) = -676.37349482 d Force = 0.1602915E-01[ 0.110E-01, 0.211E-01] d Energy = 0.1579719E-01 0.232E-03 d Force = 0.5406472E+02[ 0.541E+02, 0.540E+02] d Ewald = 0.5406473E+02-0.997E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015797 1 .order -0.016029 -0.021071 -0.010988 (g-gl).g = 0.610E-01 g.g = 0.574E-01 gl.gl = 0.497E-01 g(Force) = 0.574E-01 g(Stress)= 0.000E+00 ortho = 0.688E-02 gamma = 1.22605 trial = 0.32015 opt step = 0.66903 (harmonic = 0.66903) maximal distance =0.01466255 next E = -676.379714 (d E = -0.02202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6589672E-02 (-0.7376697E+00) number of electron 560.0000000 magnetization augmentation part 34.7230181 magnetization free energy = -0.667013885785E+03 energy without entropy= -0.667013885785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1616401E-01 (-0.1833005E-01) number of electron 560.0000000 magnetization augmentation part 34.7217858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 0.8829 free energy = -0.667030049790E+03 energy without entropy= -0.667030049790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9727438E-03 (-0.3974925E-03) number of electron 560.0000000 magnetization augmentation part 34.7220653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 1.0680 1.6673 free energy = -0.667029077046E+03 energy without entropy= -0.667029077046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2440714E-03 (-0.3612185E-03) number of electron 560.0000000 magnetization augmentation part 34.7221885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 1.9803 0.9395 0.9395 free energy = -0.667028832974E+03 energy without entropy= -0.667028832974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7585935E-05 (-0.6409796E-04) number of electron 560.0000000 magnetization augmentation part 34.7221885 magnetization free energy = -0.667028825389E+03 energy without entropy= -0.667028825389E+03 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----------------------------------------------------------------------------------- total drift: 0.174853 0.000000 -0.073274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3794535492 eV energy without entropy= -676.3794535492 energy(sigma->0) = -676.37945355 d Force = 0.6198481E-02[ 0.423E-03, 0.120E-01] d Energy = 0.5958724E-02 0.240E-03 d Force = 0.5903732E+02[ 0.591E+02, 0.590E+02] d Ewald = 0.5903734E+02-0.219E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1169702E-02 (-0.6638205E+00) number of electron 560.0000011 magnetization augmentation part 34.7200254 magnetization free energy = -0.667030002676E+03 energy without entropy= -0.667030002676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1388368E-01 (-0.1587031E-01) number of electron 560.0000011 magnetization augmentation part 34.7217389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 0.8251 free energy = -0.667043886354E+03 energy without entropy= -0.667043886354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8114953E-03 (-0.3276510E-03) number of electron 560.0000011 magnetization augmentation part 34.7201312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 1.0688 1.6221 free energy = -0.667043074858E+03 energy without entropy= -0.667043074858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2989341E-03 (-0.3433064E-03) number of electron 560.0000011 magnetization augmentation part 34.7188239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.9939 0.9223 0.9223 free energy = -0.667042775924E+03 energy without entropy= -0.667042775924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9423020E-05 (-0.6646274E-04) number of electron 560.0000011 magnetization augmentation part 34.7188239 magnetization free energy = -0.667042766501E+03 energy without entropy= -0.667042766501E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.004817 5.93507 6.71680 0.20947 -0.046661 0.014991 0.022674 5.93507 9.33880 0.20947 -0.046661 -0.014991 0.022674 1.30608 1.23885 0.66474 0.070566 0.068078 -0.047223 1.30608 14.81675 0.66474 0.070566 -0.068078 -0.047223 2.84207 1.60067 0.43410 -0.014867 0.041439 0.011382 2.84207 14.45493 0.43410 -0.014867 -0.041439 0.011382 7.59737 1.98280 4.03071 0.025998 0.070274 -0.006720 7.59737 14.07280 4.03071 0.025998 -0.070274 -0.006720 7.33802 3.17185 3.04444 0.027721 -0.001472 -0.010013 7.33802 12.88375 3.04444 0.027721 0.001472 -0.010013 5.44687 0.00000 5.50658 0.032749 0.000000 0.017683 4.12299 0.00000 6.33491 0.039299 0.000000 0.024221 ----------------------------------------------------------------------------------- total drift: 0.140275 0.000000 -0.003002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3925135870 eV energy without entropy= -676.3925135870 energy(sigma->0) = -676.39251359 d Force = 0.1320689E-01[ 0.991E-02, 0.165E-01] d Energy = 0.1306004E-01 0.147E-03 d Force = 0.6371113E+02[ 0.638E+02, 0.636E+02] d Ewald = 0.6371116E+02-0.346E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013060 1 .order -0.013207 -0.016503 -0.009911 (g-gl).g = 0.666E-01 g.g = 0.597E-01 gl.gl = 0.574E-01 g(Force) = 0.597E-01 g(Stress)= 0.000E+00 ortho = 0.121E-02 gamma = 1.15999 trial = 0.27028 opt step = 0.67664 (harmonic = 0.67664) maximal distance =0.01815370 next E = -676.400111 (d E = -0.02066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2150392E-01 (-0.1501440E+01) number of electron 560.0000016 magnetization augmentation part 34.7158147 magnetization free energy = -0.667021272006E+03 energy without entropy= -0.667021272006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3157967E-01 (-0.3605967E-01) number of electron 560.0000016 magnetization augmentation part 34.7191071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 0.8203 free energy = -0.667052851681E+03 energy without entropy= -0.667052851681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1853678E-02 (-0.7440392E-03) number of electron 560.0000016 magnetization augmentation part 34.7161467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 1.0767 1.6018 free energy = -0.667050998003E+03 energy without entropy= -0.667050998003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7620309E-03 (-0.7741624E-03) number of electron 560.0000016 magnetization augmentation part 34.7137811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 1.9988 0.9207 0.9207 free energy = -0.667050235972E+03 energy without entropy= -0.667050235972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3975430E-04 (-0.1491692E-03) number of electron 560.0000016 magnetization augmentation part 34.7138590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.4699 1.0414 1.0414 0.8114 free energy = -0.667050196217E+03 energy without entropy= -0.667050196217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1503321E-04 (-0.5049082E-04) number of electron 560.0000016 magnetization augmentation part 34.7138590 magnetization free energy = -0.667050211251E+03 energy without entropy= -0.667050211251E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0551 2 -38.5595 3 -38.8936 4 -38.8936 5 -37.7071 6 -39.5102 7 -38.6507 8 -38.6507 9 -43.2227 10 -43.2227 11 -43.7782 12 -43.7782 13 -44.2034 14 -44.0577 15 -43.4260 16 -43.4260 17 -98.0421 18 -98.0421 19 -97.8806 20 -97.8806 21 -99.2457 22 -99.2457 23 -98.8325 24 -98.8325 25 -97.4467 26 -96.9440 27 -96.7312 28 -96.7312 29 -98.2226 30 -97.9353 31 -96.5333 32 -96.5333 33 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-.814E+02 0.366E-14 0.499E+02 0.815E+01 0.000E+00 0.452E+00 0.975E-04 0.469E-13 0.883E-03 ----------------------------------------------------------------------------------------------- -.648E+02 0.855E-10 0.954E+02 0.711E-13 0.655E-13 -.211E-11 0.648E+02 0.000E+00 -.960E+02 0.757E-01 0.106E-11 0.633E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05112 8.02780 3.92349 -0.013943 0.000000 -0.008857 4.50697 8.02780 6.42060 0.054617 0.000000 0.011286 5.50877 13.26868 6.16943 -0.027806 0.027582 -0.003693 5.50877 2.78692 6.16943 -0.027806 -0.027582 -0.003693 1.57669 0.00000 8.30121 -0.032206 0.000000 -0.006454 3.11795 0.00000 3.58228 -0.027071 0.000000 -0.030617 3.07335 4.78229 4.48098 0.023703 0.010532 -0.025374 3.07335 11.27331 4.48098 0.023703 -0.010532 -0.025374 8.78282 11.87825 5.20538 -0.003356 0.016311 -0.053877 8.78282 4.17735 5.20538 -0.003356 -0.016311 -0.053877 1.84842 3.52500 1.60099 0.085453 -0.118642 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1.98039 4.03449 0.028567 0.083063 -0.024340 7.59771 14.07521 4.03449 0.028567 -0.083063 -0.024340 7.34701 3.16778 3.04271 -0.013928 0.001380 -0.054956 7.34701 12.88782 3.04271 -0.013928 -0.001380 -0.054956 5.45026 0.00000 5.50947 0.082009 0.000000 -0.127128 4.12968 0.00000 6.33721 -0.064372 0.000000 0.009425 ----------------------------------------------------------------------------------- total drift: 0.123167 0.000000 0.061614 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3985907758 eV energy without entropy= -676.3985907758 energy(sigma->0) = -676.39859078 d Force = 0.6064514E-02[-0.277E-02, 0.149E-01] d Energy = 0.6077189E-02-0.127E-04 d Force = 0.9603823E+02[ 0.962E+02, 0.959E+02] d Ewald = 0.9603838E+02-0.146E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2633000E-02 (-0.1025907E+01) number of electron 560.0000009 magnetization augmentation part 34.7114211 magnetization free energy = -0.667047563217E+03 energy without entropy= -0.667047563217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2166579E-01 (-0.2429130E-01) number of electron 560.0000009 magnetization augmentation part 34.7158957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8466 0.8466 free energy = -0.667069229004E+03 energy without entropy= -0.667069229004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1221759E-02 (-0.5132357E-03) number of electron 560.0000009 magnetization augmentation part 34.7128506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 1.0971 1.6566 free energy = -0.667068007245E+03 energy without entropy= -0.667068007245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3547222E-03 (-0.4717599E-03) number of electron 560.0000009 magnetization augmentation part 34.7101586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 1.9970 1.0149 0.8932 free energy = -0.667067652523E+03 energy without entropy= -0.667067652523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6166876E-05 (-0.9061484E-04) number of electron 560.0000009 magnetization augmentation part 34.7101586 magnetization free energy = -0.667067658690E+03 energy without entropy= -0.667067658690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0659 2 -38.5785 3 -38.9056 4 -38.9056 5 -37.7095 6 -39.5006 7 -38.6632 8 -38.6632 9 -43.2315 10 -43.2315 11 -43.7672 12 -43.7672 13 -44.1994 14 -44.0480 15 -43.4395 16 -43.4395 17 -98.0522 18 -98.0522 19 -97.8978 20 -97.8978 21 -99.2534 22 -99.2534 23 -98.8287 24 -98.8287 25 -97.4526 26 -96.9669 27 -96.7367 28 -96.7367 29 -98.2123 30 -97.8981 31 -96.5395 32 -96.5395 33 -77.9076 34 -77.9076 35 -77.6589 36 -77.6589 37 -77.7035 38 -77.7035 39 -77.4416 40 -77.4416 41 -77.4221 42 -77.4221 43 -77.3576 44 -77.3576 45 -77.9071 46 -77.9071 47 -77.4641 48 -77.4641 49 -76.9895 50 -79.9170 51 -78.9048 52 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0.627E+02 0.000E+00 -.944E+02 0.623E-01 0.529E-11 0.660E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05316 8.02780 3.92513 -0.010694 0.000000 -0.015993 4.50860 8.02780 6.42294 0.051776 0.000000 0.010307 5.50804 13.26900 6.17201 -0.028149 0.030863 -0.006137 5.50804 2.78660 6.17201 -0.028149 -0.030863 -0.006137 1.57319 0.00000 8.29938 -0.032847 0.000000 -0.005865 3.11690 0.00000 3.57854 -0.032226 0.000000 -0.031978 3.07386 4.77976 4.48548 0.023186 0.019451 -0.030121 3.07386 11.27584 4.48548 0.023186 -0.019451 -0.030121 8.78178 11.87639 5.20680 -0.006486 0.027628 -0.040297 8.78178 4.17921 5.20680 -0.006486 -0.027628 -0.040297 1.85175 3.52203 1.60374 0.086429 -0.106546 -0.145110 1.85175 12.53357 1.60374 0.086429 0.106546 -0.145110 1.37151 8.02780 1.46830 0.114255 0.000000 -0.300986 5.81943 0.00000 1.47455 -0.109305 0.000000 0.022580 6.56694 11.86077 9.11579 0.006223 -0.071893 0.046573 6.56694 4.19483 9.11579 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0.00000 9.35681 0.022883 0.000000 -0.021830 4.44197 0.00000 10.06313 -0.034246 0.000000 0.010973 1.67063 2.34884 4.25078 -0.020933 0.006679 -0.026428 1.67063 13.70676 4.25078 -0.020933 -0.006679 -0.026428 0.36133 2.26193 3.28076 -0.000915 0.030151 0.012623 0.36133 13.79367 3.28076 -0.000915 -0.030151 0.012623 4.89824 5.94334 1.06309 -0.052362 -0.025637 -0.029595 4.89824 10.11226 1.06309 -0.052362 0.025637 -0.029595 5.91123 6.72329 0.22942 -0.049721 0.014878 0.003477 5.91123 9.33231 0.22942 -0.049721 -0.014878 0.003477 1.31479 1.24679 0.63582 0.048016 0.023613 -0.015769 1.31479 14.80881 0.63582 0.048016 -0.023613 -0.015769 2.85348 1.60747 0.41630 -0.028786 0.044110 0.027175 2.85348 14.44813 0.41630 -0.028786 -0.044110 0.027175 7.59847 1.97984 4.03714 -0.002574 -0.041857 -0.004026 7.59847 14.07576 4.03714 -0.002574 0.041857 -0.004026 7.35406 3.16451 3.04037 0.032368 -0.031346 0.027823 7.35406 12.89109 3.04037 0.032368 0.031346 0.027823 5.45439 0.00000 5.50966 0.051321 0.000000 -0.052663 4.13401 0.00000 6.33923 -0.088159 0.000000 0.004836 ----------------------------------------------------------------------------------- total drift: 0.205293 0.000000 0.264429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4145657911 eV energy without entropy= -676.4145657911 energy(sigma->0) = -676.41456579 d Force = 0.1583032E-01[ 0.105E-01, 0.211E-01] d Energy = 0.1597502E-01-0.145E-03 d Force = 0.7337126E+02[ 0.735E+02, 0.733E+02] d Ewald = 0.7337113E+02 0.131E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015975 1 .order -0.015830 -0.021127 -0.010534 (g-gl).g = 0.559E-01 g.g = 0.665E-01 gl.gl = 0.597E-01 g(Force) = 0.665E-01 g(Stress)= 0.000E+00 ortho =-0.682E-02 gamma = 0.93701 trial = 0.35156 opt step = 0.70117 (harmonic = 0.70117) maximal distance =0.01804058 next E = -676.419659 (d E = -0.02107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1399393E-01 (-0.1012126E+01) number of electron 559.9999998 magnetization augmentation part 34.7076661 magnetization free energy = -0.667053658596E+03 energy without entropy= -0.667053658596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2147825E-01 (-0.2409986E-01) number of electron 559.9999998 magnetization augmentation part 34.7123493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 0.8505 free energy = -0.667075136851E+03 energy without entropy= -0.667075136851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1219487E-02 (-0.5052912E-03) number of electron 559.9999998 magnetization augmentation part 34.7093815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 1.0940 1.6621 free energy = -0.667073917364E+03 energy without entropy= -0.667073917364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3240973E-03 (-0.4782294E-03) number of electron 559.9999998 magnetization augmentation part 34.7066479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 1.9781 0.9994 0.9127 free energy = -0.667073593267E+03 energy without entropy= -0.667073593267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6705370E-05 (-0.9108540E-04) number of electron 559.9999998 magnetization augmentation part 34.7066479 magnetization free energy = -0.667073586561E+03 energy without entropy= -0.667073586561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0762 2 -38.5979 3 -38.9184 4 -38.9184 5 -37.7094 6 -39.4882 7 -38.6750 8 -38.6750 9 -43.2396 10 -43.2396 11 -43.7551 12 -43.7551 13 -44.1966 14 -44.0364 15 -43.4538 16 -43.4538 17 -98.0617 18 -98.0617 19 -97.9142 20 -97.9142 21 -99.2607 22 -99.2607 23 -98.8238 24 -98.8238 25 -97.4570 26 -96.9895 27 -96.7401 28 -96.7401 29 -98.2009 30 -97.8589 31 -96.5457 32 -96.5457 33 -77.9324 34 -77.9324 35 -77.6782 36 -77.6782 37 -77.7331 38 -77.7331 39 -77.4339 40 -77.4339 41 -77.4404 42 -77.4404 43 -77.3562 44 -77.3562 45 -77.9049 46 -77.9049 47 -77.4779 48 -77.4779 49 -77.0001 50 -79.9002 51 -78.9163 52 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XC(G=0): -4.2206 alpha+bet : -3.3226 Fermi energy: -3.1127026698 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.2150 2.00000 2 -31.7991 2.00000 3 -31.6479 2.00000 4 -31.6473 2.00000 5 -31.4380 2.00000 6 -31.4378 2.00000 7 -31.3260 2.00000 8 -30.4487 2.00000 9 -27.7139 2.00000 10 -27.7009 2.00000 11 -27.1948 2.00000 12 -27.1871 2.00000 13 -26.4736 2.00000 14 -26.4736 2.00000 15 -26.2623 2.00000 16 -26.2618 2.00000 17 -24.7685 2.00000 18 -24.4441 2.00000 19 -24.1683 2.00000 20 -24.1346 2.00000 21 -24.0282 2.00000 22 -24.0234 2.00000 23 -23.8854 2.00000 24 -23.8830 2.00000 25 -23.7471 2.00000 26 -23.6840 2.00000 27 -23.6705 2.00000 28 -23.6240 2.00000 29 -23.5527 2.00000 30 -23.4882 2.00000 31 -23.4794 2.00000 32 -23.4461 2.00000 33 -23.4409 2.00000 34 -23.4067 2.00000 35 -23.3872 2.00000 36 -23.2362 2.00000 37 -23.1901 2.00000 38 -23.1861 2.00000 39 -23.1406 2.00000 40 -23.1351 2.00000 41 -22.9811 2.00000 42 -22.9777 2.00000 43 -22.9473 2.00000 44 -22.8653 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0.432E-12 0.348E-11 0.605E+02 0.000E+00 -.931E+02 0.638E-01 -.577E-12 0.581E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05519 8.02780 3.92676 -0.005754 0.000000 -0.017797 4.51023 8.02780 6.42528 0.049237 0.000000 0.010150 5.50732 13.26932 6.17459 -0.029256 0.034391 -0.005124 5.50732 2.78628 6.17459 -0.029256 -0.034391 -0.005124 1.56971 0.00000 8.29756 -0.032079 0.000000 -0.003051 3.11586 0.00000 3.57482 -0.032153 0.000000 -0.036632 3.07437 4.77723 4.48995 0.018059 0.022918 -0.033188 3.07437 11.27837 4.48995 0.018059 -0.022918 -0.033188 8.78075 11.87453 5.20821 -0.009196 0.036034 -0.022515 8.78075 4.18107 5.20821 -0.009196 -0.036034 -0.022515 1.85506 3.51907 1.60648 0.083102 -0.100264 -0.152171 1.85506 12.53653 1.60648 0.083102 0.100264 -0.152171 1.36954 8.02780 1.46153 0.119626 0.000000 -0.326394 5.82095 0.00000 1.47069 -0.109737 0.000000 0.034322 6.56817 11.85696 9.11737 0.012368 -0.053386 0.056924 6.56817 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0.000000 0.023154 4.13832 0.00000 6.34125 -0.110945 0.000000 0.001640 ----------------------------------------------------------------------------------- total drift: 0.143883 0.000000 0.199891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4189880645 eV energy without entropy= -676.4189880645 energy(sigma->0) = -676.41898806 d Force = 0.4633981E-02[-0.121E-02, 0.105E-01] d Energy = 0.4422273E-02 0.212E-03 d Force = 0.7315927E+02[ 0.733E+02, 0.731E+02] d Ewald = 0.7315917E+02 0.109E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2616235E-02 (-0.7455434E+00) number of electron 559.9999991 magnetization augmentation part 34.7097924 magnetization free energy = -0.667076209501E+03 energy without entropy= -0.667076209501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1561049E-01 (-0.1726148E-01) number of electron 559.9999991 magnetization augmentation part 34.7113642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8714 0.8714 free energy = -0.667091819994E+03 energy without entropy= -0.667091819994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8265114E-03 (-0.3316534E-03) number of electron 559.9999991 magnetization augmentation part 34.7102167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 1.0594 1.7324 free energy = -0.667090993483E+03 energy without entropy= -0.667090993483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1737239E-03 (-0.3441099E-03) number of electron 559.9999991 magnetization augmentation part 34.7090393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 1.9780 0.9381 0.9037 free energy = -0.667090819759E+03 energy without entropy= -0.667090819759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2692665E-05 (-0.5793720E-04) number of electron 559.9999991 magnetization augmentation part 34.7090393 magnetization free energy = -0.667090822452E+03 energy without entropy= -0.667090822452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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0.013112 5.50645 13.26992 6.17664 -0.028948 0.036145 -0.001571 5.50645 2.78568 6.17664 -0.028948 -0.036145 -0.001571 1.56655 0.00000 8.29604 -0.023947 0.000000 0.003015 3.11469 0.00000 3.57141 -0.035797 0.000000 -0.045756 3.07496 4.77540 4.49328 0.020579 0.024019 -0.033920 3.07496 11.28020 4.49328 0.020579 -0.024019 -0.033920 8.77981 11.87337 5.20915 -0.009960 0.025454 -0.011621 8.77981 4.18223 5.20915 -0.009960 -0.025454 -0.011621 1.85859 3.51566 1.60722 0.064555 -0.077834 -0.137912 1.85859 12.53994 1.60722 0.064555 0.077834 -0.137912 1.36910 8.02780 1.45279 0.088978 0.000000 -0.297873 5.82112 0.00000 1.46787 -0.085209 0.000000 0.037550 6.56929 11.85332 9.11922 0.022668 -0.034992 0.052805 6.56929 4.20228 9.11922 0.022668 0.034992 0.052805 8.44974 13.26383 8.01578 0.110163 0.028614 -0.071183 8.44974 2.79177 8.01578 0.110163 -0.028614 -0.071183 3.77838 10.90412 8.09631 -0.108894 0.007995 -0.022945 3.77838 5.15148 8.09631 -0.108894 -0.007995 -0.022945 0.17062 5.41908 2.19032 0.064075 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0.013830 0.35569 13.77789 3.28484 -0.022711 -0.012303 0.013830 4.86882 5.94830 1.06446 -0.053644 -0.056729 -0.005687 4.86882 10.10730 1.06446 -0.053644 0.056729 -0.005687 5.89025 6.72889 0.24575 -0.017587 0.016767 -0.004467 5.89025 9.32671 0.24575 -0.017587 -0.016767 -0.004467 1.32342 1.25426 0.61181 -0.006967 -0.047415 0.022464 1.32342 14.80134 0.61181 -0.006967 0.047415 0.022464 2.86147 1.61438 0.40252 0.056877 0.006110 0.043964 2.86147 14.44122 0.40252 0.056877 -0.006110 0.043964 7.59951 1.97722 4.04212 -0.007166 -0.095438 0.001992 7.59951 14.07838 4.04212 -0.007166 0.095438 0.001992 7.36757 3.15796 3.03723 0.069000 -0.053399 0.094571 7.36757 12.89764 3.03723 0.069000 0.053399 0.094571 5.46209 0.00000 5.51023 0.004395 0.000000 0.064472 4.14075 0.00000 6.34291 -0.032341 0.000000 0.005308 ----------------------------------------------------------------------------------- total drift: 0.150375 0.000000 0.383823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4346013738 eV energy without entropy= -676.4346013738 energy(sigma->0) = -676.43460137 d Force = 0.1580781E-01[ 0.134E-01, 0.182E-01] d Energy = 0.1561331E-01 0.195E-03 d Force = 0.5278003E+02[ 0.529E+02, 0.527E+02] d Ewald = 0.5278004E+02-0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015613 1 .order -0.015808 -0.018229 -0.013386 (g-gl).g = 0.934E-01 g.g = 0.945E-01 gl.gl = 0.665E-01 g(Force) = 0.945E-01 g(Stress)= 0.000E+00 ortho =-0.346E-02 gamma = 1.40498 trial = 0.20346 opt step = 0.76584 (harmonic = 0.76584) maximal distance =0.02762303 next E = -676.453296 (d E = -0.03431) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9351271E-01 (-0.5704983E+01) number of electron 559.9999988 magnetization augmentation part 34.7157236 magnetization free energy = -0.666997307049E+03 energy without entropy= -0.666997307049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1213549E+00 (-0.1343101E+00) number of electron 559.9999988 magnetization augmentation part 34.7237078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 free energy = -0.667118661941E+03 energy without entropy= -0.667118661941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6776315E-02 (-0.2644750E-02) number of electron 559.9999988 magnetization augmentation part 34.7165274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 1.0727 1.6587 free energy = -0.667111885626E+03 energy without entropy= -0.667111885626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2043106E-02 (-0.2610073E-02) number of electron 559.9999988 magnetization augmentation part 34.7109498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.9741 0.9235 0.9235 free energy = -0.667109842520E+03 energy without entropy= -0.667109842520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4622767E-04 (-0.4395189E-03) number of electron 559.9999988 magnetization augmentation part 34.7118625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.3135 1.0498 1.0498 0.8339 free energy = -0.667109796292E+03 energy without entropy= -0.667109796292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4822079E-04 (-0.1391974E-03) number of electron 559.9999988 magnetization augmentation part 34.7124846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 2.3718 0.9677 0.9677 1.0363 1.0363 free energy = -0.667109844513E+03 energy without entropy= -0.667109844513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1612870E-04 (-0.9752912E-05) number of electron 559.9999988 magnetization augmentation part 34.7124846 magnetization free energy = -0.667109860641E+03 energy without entropy= -0.667109860641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0725 2 -38.6215 3 -38.9361 4 -38.9361 5 -37.7474 6 -39.4642 7 -38.6937 8 -38.6937 9 -43.2554 10 -43.2554 11 -43.7342 12 -43.7342 13 -44.1787 14 -44.0299 15 -43.4261 16 -43.4261 17 -98.0817 18 -98.0817 19 -97.9334 20 -97.9334 21 -99.2426 22 -99.2426 23 -98.8170 24 -98.8170 25 -97.4251 26 -97.0037 27 -96.7520 28 -96.7520 29 -98.2053 30 -97.7901 31 -96.5465 32 -96.5465 33 -77.9372 34 -77.9372 35 -77.6411 36 -77.6411 37 -77.7491 38 -77.7491 39 -77.5091 40 -77.5091 41 -77.4183 42 -77.4183 43 -77.4536 44 -77.4536 45 -77.9293 46 -77.9293 47 -77.4647 48 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129 -42.3853 130 -42.2518 E-fermi : -3.1125 XC(G=0): -4.2257 alpha+bet : -3.3226 Fermi energy: -3.1124625115 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1909 2.00000 2 -31.7948 2.00000 3 -31.6653 2.00000 4 -31.6648 2.00000 5 -31.4547 2.00000 6 -31.4545 2.00000 7 -31.3484 2.00000 8 -30.4860 2.00000 9 -27.7031 2.00000 10 -27.6907 2.00000 11 -27.1833 2.00000 12 -27.1756 2.00000 13 -26.4944 2.00000 14 -26.4943 2.00000 15 -26.2716 2.00000 16 -26.2712 2.00000 17 -24.7052 2.00000 18 -24.4331 2.00000 19 -24.1934 2.00000 20 -24.1613 2.00000 21 -24.0123 2.00000 22 -24.0079 2.00000 23 -23.8719 2.00000 24 -23.8695 2.00000 25 -23.8137 2.00000 26 -23.6688 2.00000 27 -23.6523 2.00000 28 -23.6081 2.00000 29 -23.5450 2.00000 30 -23.4891 2.00000 31 -23.4774 2.00000 32 -23.4581 2.00000 33 -23.4528 2.00000 34 -23.4149 2.00000 35 -23.3951 2.00000 36 -23.1927 2.00000 37 -23.1870 2.00000 38 -23.1826 2.00000 39 -23.1417 2.00000 40 -23.1352 2.00000 41 -22.9697 2.00000 42 -22.9599 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0.057089 5.47200 0.00000 5.51129 -0.043059 0.000000 0.187526 4.14748 0.00000 6.34751 0.184544 0.000000 0.022506 ----------------------------------------------------------------------------------- total drift: 0.070937 0.000000 0.099159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4490532134 eV energy without entropy= -676.4490532134 energy(sigma->0) = -676.44905321 d Force = 0.1444248E-01[-0.812E-02, 0.370E-01] d Energy = 0.1445184E-01-0.936E-05 d Force = 0.1467024E+03[ 0.147E+03, 0.146E+03] d Ewald = 0.1467031E+03-0.695E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7419587E-02 (-0.1274356E+01) number of electron 559.9999985 magnetization augmentation part 34.7200316 magnetization free energy = -0.667102424926E+03 energy without entropy= -0.667102424926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2692321E-01 (-0.2999224E-01) number of electron 559.9999985 magnetization augmentation part 34.7199281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8952 0.8952 free energy = -0.667129348132E+03 energy without entropy= -0.667129348132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1519558E-02 (-0.5774983E-03) number of electron 559.9999985 magnetization augmentation part 34.7187983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 1.0763 1.7390 free energy = -0.667127828574E+03 energy without entropy= -0.667127828574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3629296E-03 (-0.5432854E-03) number of electron 559.9999985 magnetization augmentation part 34.7183069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 1.9815 0.9825 0.9080 free energy = -0.667127465645E+03 energy without entropy= -0.667127465645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4170717E-05 (-0.9039893E-04) number of electron 559.9999985 magnetization augmentation part 34.7183069 magnetization free energy = -0.667127461474E+03 energy without entropy= -0.667127461474E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0757 2 -38.6437 3 -38.9442 4 -38.9442 5 -37.7501 6 -39.4597 7 -38.7032 8 -38.7032 9 -43.2620 10 -43.2620 11 -43.7202 12 -43.7202 13 -44.1777 14 -44.0297 15 -43.4295 16 -43.4295 17 -98.0900 18 -98.0900 19 -97.9321 20 -97.9321 21 -99.2312 22 -99.2312 23 -98.8130 24 -98.8130 25 -97.4331 26 -97.0200 27 -96.7523 28 -96.7523 29 -98.2015 30 -97.7847 31 -96.5526 32 -96.5526 33 -77.9261 34 -77.9261 35 -77.6686 36 -77.6686 37 -77.7498 38 -77.7498 39 -77.4893 40 -77.4893 41 -77.4291 42 -77.4291 43 -77.4368 44 -77.4368 45 -77.9492 46 -77.9492 47 -77.4832 48 -77.4832 49 -77.0032 50 -79.9092 51 -78.9279 52 -78.9279 53 -77.0277 54 -77.0277 55 -78.8485 56 -78.8485 57 -78.9127 58 -78.9127 59 -79.1971 60 -78.6129 61 -78.6129 62 -78.6800 63 -78.6800 64 -78.7501 65 -78.7501 66 -78.9477 67 -78.9477 68 -78.7824 69 -78.7824 70 -78.2236 71 -78.2236 72 -78.9134 73 -78.9134 74 -78.2252 75 -78.2252 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----------------------------------------------------------------------------------- total drift: 0.076843 0.000000 0.167104 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4637570815 eV energy without entropy= -676.4637570815 energy(sigma->0) = -676.46375708 d Force = 0.1463421E-01[ 0.872E-02, 0.205E-01] d Energy = 0.1470387E-01-0.697E-04 d Force = 0.6498142E+02[ 0.651E+02, 0.649E+02] d Ewald = 0.6498140E+02 0.209E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014704 1 .order -0.014634 -0.020545 -0.008723 (g-gl).g = 0.110E+00 g.g = 0.107E+00 gl.gl = 0.945E-01 g(Force) = 0.107E+00 g(Stress)= 0.000E+00 ortho =-0.144E-01 gamma = 1.16268 trial = 0.22683 opt step = 0.39420 (harmonic = 0.39420) maximal distance =0.01696370 next E = -676.466906 (d E = -0.01785) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8427948E-02 (-0.6921376E+00) number of electron 559.9999982 magnetization augmentation part 34.7228140 magnetization free energy = -0.667119037696E+03 energy without entropy= -0.667119037696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1469312E-01 (-0.1642544E-01) number of electron 559.9999982 magnetization augmentation part 34.7227441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.667133730813E+03 energy without entropy= -0.667133730813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7730178E-03 (-0.3214658E-03) number of electron 559.9999982 magnetization augmentation part 34.7221764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 1.0698 1.7471 free energy = -0.667132957795E+03 energy without entropy= -0.667132957795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1541429E-03 (-0.3087832E-03) number of electron 559.9999982 magnetization augmentation part 34.7219147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.9691 0.9793 0.8860 free energy = -0.667132803652E+03 energy without entropy= -0.667132803652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7161914E-05 (-0.5181124E-04) number of electron 559.9999982 magnetization augmentation part 34.7219147 magnetization free energy = -0.667132796490E+03 energy without entropy= -0.667132796490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0800 2 -38.6645 3 -38.9509 4 -38.9509 5 -37.7480 6 -39.4556 7 -38.7113 8 -38.7113 9 -43.2674 10 -43.2674 11 -43.7085 12 -43.7085 13 -44.1776 14 -44.0291 15 -43.4331 16 -43.4331 17 -98.0946 18 -98.0946 19 -97.9330 20 -97.9330 21 -99.2233 22 -99.2233 23 -98.8097 24 -98.8097 25 -97.4395 26 -97.0354 27 -96.7512 28 -96.7512 29 -98.1983 30 -97.7779 31 -96.5586 32 -96.5586 33 -77.9213 34 -77.9213 35 -77.6893 36 -77.6893 37 -77.7500 38 -77.7500 39 -77.4728 40 -77.4728 41 -77.4405 42 -77.4405 43 -77.4246 44 -77.4246 45 -77.9618 46 -77.9618 47 -77.4949 48 -77.4949 49 -77.0094 50 -79.9176 51 -78.9348 52 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0.00000 294 2.7014 0.00000 295 2.8462 0.00000 296 2.8576 0.00000 297 2.8914 0.00000 298 2.9309 0.00000 299 3.0246 0.00000 300 3.0418 0.00000 301 3.0916 0.00000 302 3.1035 0.00000 303 3.1126 0.00000 304 3.1566 0.00000 305 3.1865 0.00000 306 3.2655 0.00000 307 3.3165 0.00000 308 3.3267 0.00000 309 3.3873 0.00000 310 3.4576 0.00000 311 3.4692 0.00000 312 3.4967 0.00000 313 3.5603 0.00000 314 3.6036 0.00000 315 3.6113 0.00000 316 3.6682 0.00000 317 3.7258 0.00000 318 3.7262 0.00000 319 3.7462 0.00000 320 3.7524 0.00000 321 3.7806 0.00000 322 3.7915 0.00000 323 3.8773 0.00000 324 3.8913 0.00000 325 3.8935 0.00000 326 3.9016 0.00000 327 3.9489 0.00000 328 3.9706 0.00000 329 3.9864 0.00000 330 4.0112 0.00000 331 4.0130 0.00000 332 4.0470 0.00000 333 4.1181 0.00000 334 4.1240 0.00000 335 4.1393 0.00000 336 4.1451 0.00000 337 4.1810 0.00000 338 4.1896 0.00000 339 4.2889 0.00000 340 4.3073 0.00000 341 4.3188 0.00000 342 4.3646 0.00000 343 4.3791 0.00000 344 4.3881 0.00000 345 4.4198 0.00000 346 4.4386 0.00000 347 4.4742 0.00000 348 4.4762 0.00000 349 4.5099 0.00000 350 4.5431 0.00000 351 4.5520 0.00000 352 4.5894 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1822 2.00000 2 -31.8020 2.00000 3 -31.6800 2.00000 4 -31.6794 2.00000 5 -31.4710 2.00000 6 -31.4707 2.00000 7 -31.3903 2.00000 8 -30.4864 2.00000 9 -27.7105 2.00000 10 -27.6984 2.00000 11 -27.1871 2.00000 12 -27.1793 2.00000 13 -26.4962 2.00000 14 -26.4961 2.00000 15 -26.2925 2.00000 16 -26.2920 2.00000 17 -24.6153 2.00000 18 -24.4630 2.00000 19 -24.1674 2.00000 20 -24.1374 2.00000 21 -24.0164 2.00000 22 -24.0113 2.00000 23 -23.8674 2.00000 24 -23.8645 2.00000 25 -23.8195 2.00000 26 -23.6609 2.00000 27 -23.6499 2.00000 28 -23.6103 2.00000 29 -23.5419 2.00000 30 -23.4942 2.00000 31 -23.4822 2.00000 32 -23.4631 2.00000 33 -23.4494 2.00000 34 -23.4315 2.00000 35 -23.4214 2.00000 36 -23.2246 2.00000 37 -23.1800 2.00000 38 -23.1730 2.00000 39 -23.1329 2.00000 40 -23.1255 2.00000 41 -22.9676 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0.022711 4.15648 0.00000 6.35168 0.041481 0.000000 -0.013854 ----------------------------------------------------------------------------------- total drift: -0.009129 0.000000 0.056385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4669284434 eV energy without entropy= -676.4669284434 energy(sigma->0) = -676.46692844 d Force = 0.3213562E-02[-0.960E-05, 0.644E-02] d Energy = 0.3171362E-02 0.422E-04 d Force = 0.4811306E+02[ 0.482E+02, 0.480E+02] d Ewald = 0.4811306E+02-0.368E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7658443E-02 (-0.1188914E+00) number of electron 559.9999980 magnetization augmentation part 34.7264882 magnetization free energy = -0.667140462095E+03 energy without entropy= -0.667140462095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2608570E-02 (-0.3081990E-02) number of electron 559.9999980 magnetization augmentation part 34.7252002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9817 0.9817 free energy = -0.667143070665E+03 energy without entropy= -0.667143070665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2160739E-03 (-0.8009589E-04) number of electron 559.9999980 magnetization augmentation part 34.7253805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 1.0466 1.7437 free energy = -0.667142854591E+03 energy without entropy= -0.667142854591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3095710E-04 (-0.5070222E-04) number of electron 559.9999980 magnetization augmentation part 34.7253805 magnetization free energy = -0.667142823634E+03 energy without entropy= -0.667142823634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0814 2 -38.6706 3 -38.9492 4 -38.9492 5 -37.7518 6 -39.4491 7 -38.7104 8 -38.7104 9 -43.2615 10 -43.2615 11 -43.7022 12 -43.7022 13 -44.1759 14 -44.0205 15 -43.4396 16 -43.4396 17 -98.0957 18 -98.0957 19 -97.9290 20 -97.9290 21 -99.2239 22 -99.2239 23 -98.8034 24 -98.8034 25 -97.4390 26 -97.0414 27 -96.7494 28 -96.7494 29 -98.1846 30 -97.7718 31 -96.5621 32 -96.5621 33 -77.9256 34 -77.9256 35 -77.6944 36 -77.6944 37 -77.7480 38 -77.7480 39 -77.4941 40 -77.4941 41 -77.4366 42 -77.4366 43 -77.4181 44 -77.4181 45 -77.9480 46 -77.9480 47 -77.4922 48 -77.4922 49 -77.0157 50 -79.9298 51 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2.00000 143 -9.5602 2.00000 144 -9.4697 2.00000 145 -9.4271 2.00000 146 -9.3248 2.00000 147 -9.2880 2.00000 148 -9.2741 2.00000 149 -9.1980 2.00000 150 -9.1655 2.00000 151 -9.1071 2.00000 152 -9.0634 2.00000 153 -9.0527 2.00000 154 -9.0087 2.00000 155 -8.9508 2.00000 156 -8.9369 2.00000 157 -8.8243 2.00000 158 -8.7794 2.00000 159 -8.7409 2.00000 160 -8.5484 2.00000 161 -8.5186 2.00000 162 -8.2939 2.00000 163 -8.1623 2.00000 164 -8.1379 2.00000 165 -8.1329 2.00000 166 -7.8710 2.00000 167 -7.7606 2.00000 168 -7.7218 2.00000 169 -7.5565 2.00000 170 -7.5264 2.00000 171 -7.4732 2.00000 172 -7.3530 2.00000 173 -7.3435 2.00000 174 -7.2869 2.00000 175 -7.2576 2.00000 176 -7.2470 2.00000 177 -7.2284 2.00000 178 -7.2193 2.00000 179 -7.2161 2.00000 180 -7.1833 2.00000 181 -7.1309 2.00000 182 -7.0962 2.00000 183 -7.0547 2.00000 184 -6.9350 2.00000 185 -6.8985 2.00000 186 -6.8715 2.00000 187 -6.8513 2.00000 188 -6.8368 2.00000 189 -6.7365 2.00000 190 -6.7330 2.00000 191 -6.6442 2.00000 192 -6.6278 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2.5584 0.00000 294 2.7115 0.00000 295 2.8509 0.00000 296 2.8652 0.00000 297 2.8931 0.00000 298 2.9360 0.00000 299 3.0331 0.00000 300 3.0441 0.00000 301 3.0981 0.00000 302 3.1111 0.00000 303 3.1198 0.00000 304 3.1598 0.00000 305 3.1907 0.00000 306 3.2680 0.00000 307 3.3206 0.00000 308 3.3355 0.00000 309 3.3957 0.00000 310 3.4632 0.00000 311 3.4658 0.00000 312 3.5047 0.00000 313 3.5593 0.00000 314 3.6033 0.00000 315 3.6226 0.00000 316 3.6703 0.00000 317 3.7298 0.00000 318 3.7347 0.00000 319 3.7463 0.00000 320 3.7524 0.00000 321 3.7806 0.00000 322 3.7944 0.00000 323 3.8781 0.00000 324 3.8946 0.00000 325 3.8949 0.00000 326 3.9073 0.00000 327 3.9494 0.00000 328 3.9727 0.00000 329 3.9940 0.00000 330 4.0158 0.00000 331 4.0175 0.00000 332 4.0548 0.00000 333 4.1211 0.00000 334 4.1283 0.00000 335 4.1418 0.00000 336 4.1512 0.00000 337 4.1842 0.00000 338 4.1908 0.00000 339 4.2941 0.00000 340 4.3103 0.00000 341 4.3229 0.00000 342 4.3690 0.00000 343 4.3831 0.00000 344 4.3944 0.00000 345 4.4259 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0.047420 0.033763 2.80846 2.01930 9.58621 -0.036024 -0.047420 0.033763 6.45616 9.97370 9.79011 0.020685 -0.022259 0.008936 6.45616 6.08190 9.79011 0.020685 0.022259 0.008936 0.75744 10.94804 6.07147 0.001020 0.022887 -0.011143 0.75744 5.10756 6.07147 0.001020 -0.022887 -0.011143 2.91065 8.02780 2.60622 -0.020997 0.000000 0.067660 3.84504 3.76532 1.50796 0.009686 -0.014405 0.009305 3.84504 12.29028 1.50796 0.009686 0.014405 0.009305 9.50155 4.21261 1.36579 -0.017692 0.031690 -0.050723 9.50155 11.84299 1.36579 -0.017692 -0.031690 -0.050723 1.68681 5.42583 2.35474 0.026851 -0.101702 0.023440 1.68681 10.62977 2.35474 0.026851 0.101702 0.023440 9.42804 6.69634 1.53351 0.028133 0.032600 -0.014552 9.42804 9.35926 1.53351 0.028133 -0.032600 -0.014552 4.46656 1.42380 1.32572 -0.002082 0.009292 0.062517 4.46656 14.63180 1.32572 -0.002082 -0.009292 0.062517 6.19849 3.08628 1.72546 0.071990 -0.001591 0.069618 6.19849 12.96932 1.72546 0.071990 0.001591 0.069618 9.10891 5.34967 3.51325 0.009896 0.079773 0.019636 9.10891 10.70593 3.51325 0.009896 -0.079773 0.019636 4.55334 2.55721 3.48615 0.027004 -0.021376 -0.002841 4.55334 13.49839 3.48615 0.027004 0.021376 -0.002841 7.33076 0.00000 0.21830 0.007320 0.000000 -0.000267 5.37789 0.00000 10.24464 0.008726 0.000000 0.004380 1.28402 2.59642 3.32873 0.018790 0.028505 -0.028808 1.28402 13.45918 3.32873 0.018790 -0.028505 -0.028808 4.89800 6.49771 0.25744 -0.006472 0.020055 0.049083 4.89800 9.55789 0.25744 -0.006472 -0.020055 0.049083 1.96801 1.99964 0.28293 0.001508 -0.066510 -0.094309 1.96801 14.05596 0.28293 0.001508 0.066510 -0.094309 7.91630 2.88087 3.84981 0.046661 0.015388 -0.013831 7.91630 13.17473 3.84981 0.046661 -0.015388 -0.013831 5.13417 0.00000 6.43616 0.006102 0.000000 0.015446 1.32720 8.02780 9.55013 -0.044632 0.000000 -0.000738 0.08335 8.02780 8.62459 0.023698 0.000000 -0.001436 3.51538 8.02780 -0.05622 -0.036468 0.000000 0.057653 2.38989 8.02780 -1.17117 -0.030034 0.000000 0.061520 6.56735 10.45303 5.09160 0.002344 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0.000000 0.005872 5.83230 0.00000 9.38374 -0.011678 0.000000 -0.008420 4.42559 0.00000 10.04012 -0.000605 0.000000 0.010842 1.66896 2.32168 4.25380 -0.000766 0.013448 -0.051357 1.66896 13.73392 4.25380 -0.000766 -0.013448 -0.051357 0.34424 2.31725 3.29577 -0.006208 0.006789 0.016866 0.34424 13.73835 3.29577 -0.006208 -0.006789 0.016866 4.79500 5.95634 1.06730 -0.035975 -0.058753 -0.037231 4.79500 10.09926 1.06730 -0.035975 0.058753 -0.037231 5.83845 6.74297 0.28466 -0.022179 -0.005962 -0.004829 5.83845 9.31263 0.28466 -0.022179 0.005962 -0.004829 1.34335 1.26944 0.55609 0.011298 0.014507 0.026024 1.34335 14.78616 0.55609 0.011298 -0.014507 0.026024 2.88412 1.63172 0.37241 -0.009111 0.054165 0.042693 2.88412 14.42388 0.37241 -0.009111 -0.054165 0.042693 7.60376 1.96978 4.05302 0.050652 -0.013762 -0.020723 7.60376 14.08582 4.05302 0.050652 0.013762 -0.020723 7.40306 3.14007 3.03366 0.016599 -0.004511 0.013765 7.40306 12.91553 3.03366 0.016599 0.004511 0.013765 5.48016 0.00000 5.51663 0.002798 0.000000 -0.024716 4.15827 0.00000 6.35210 -0.034615 0.000000 -0.025404 ----------------------------------------------------------------------------------- total drift: -0.029372 0.000000 -0.060645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4754606951 eV energy without entropy= -676.4754606951 energy(sigma->0) = -676.47546070 d Force = 0.8254917E-02[ 0.484E-02, 0.117E-01] d Energy = 0.8532252E-02-0.277E-03 d Force = 0.1488585E+02[ 0.149E+02, 0.149E+02] d Ewald = 0.1488584E+02 0.717E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008532 1 .order -0.008255 -0.011672 -0.004838 (g-gl).g = 0.229E-01 g.g = 0.449E-01 gl.gl = 0.107E+00 g(Force) = 0.449E-01 g(Stress)= 0.000E+00 ortho =-0.574E-04 gamma = 0.21370 trial = 0.26030 opt step = 0.44458 (harmonic = 0.44458) maximal distance =0.00498098 next E = -676.476896 (d E = -0.00997) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2016302E-02 (-0.5995891E-01) number of electron 559.9999980 magnetization augmentation part 34.7287975 magnetization free energy = -0.667144870892E+03 energy without entropy= -0.667144870892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1285311E-02 (-0.1548363E-02) number of electron 559.9999980 magnetization augmentation part 34.7277975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.667146156203E+03 energy without entropy= -0.667146156203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1205058E-03 (-0.4236015E-04) number of electron 559.9999980 magnetization augmentation part 34.7280053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 1.0306 1.7773 free energy = -0.667146035697E+03 energy without entropy= -0.667146035697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2094579E-04 (-0.2718683E-04) number of electron 559.9999980 magnetization augmentation part 34.7280053 magnetization free energy = -0.667146014751E+03 energy without entropy= -0.667146014751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0819 2 -38.6729 3 -38.9459 4 -38.9459 5 -37.7571 6 -39.4423 7 -38.7079 8 -38.7079 9 -43.2554 10 -43.2554 11 -43.6969 12 -43.6969 13 -44.1753 14 -44.0113 15 -43.4450 16 -43.4450 17 -98.0978 18 -98.0978 19 -97.9262 20 -97.9262 21 -99.2236 22 -99.2236 23 -98.7979 24 -98.7979 25 -97.4376 26 -97.0446 27 -96.7470 28 -96.7470 29 -98.1727 30 -97.7659 31 -96.5634 32 -96.5634 33 -77.9282 34 -77.9282 35 -77.6996 36 -77.6996 37 -77.7458 38 -77.7458 39 -77.5090 40 -77.5090 41 -77.4352 42 -77.4352 43 -77.4103 44 -77.4103 45 -77.9387 46 -77.9387 47 -77.4890 48 -77.4890 49 -77.0190 50 -79.9407 51 -78.9293 52 -78.9293 53 -77.0215 54 -77.0215 55 -78.8815 56 -78.8815 57 -78.8973 58 -78.8973 59 -79.1806 60 -78.5934 61 -78.5934 62 -78.6635 63 -78.6635 64 -78.7386 65 -78.7386 66 -78.9514 67 -78.9514 68 -78.7697 69 -78.7697 70 -78.2205 71 -78.2205 72 -78.9072 73 -78.9072 74 -78.2077 75 -78.2077 76 -80.0599 77 -76.7363 78 -79.4167 79 -79.4167 80 -78.1411 81 -78.1411 82 -79.4686 83 -79.4686 84 -79.3617 85 -79.3617 86 -78.4926 87 -41.0471 88 -41.0463 89 -42.6837 90 -43.9154 91 -41.8024 92 -41.8024 93 -42.3040 94 -42.3040 95 -40.8622 96 -40.8622 97 -40.9178 98 -40.9178 99 -42.5883 100 -42.5883 101 -41.5716 102 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-15.3005 2.00000 76 -15.2467 2.00000 77 -15.2371 2.00000 78 -15.2282 2.00000 79 -15.2226 2.00000 80 -15.2180 2.00000 81 -15.1810 2.00000 82 -15.1594 2.00000 83 -15.0810 2.00000 84 -15.0783 2.00000 85 -14.9871 2.00000 86 -14.9828 2.00000 87 -14.9266 2.00000 88 -14.9091 2.00000 89 -14.9069 2.00000 90 -14.8852 2.00000 91 -14.8810 2.00000 92 -14.0861 2.00000 93 -14.0241 2.00000 94 -14.0200 2.00000 95 -13.4051 2.00000 96 -13.1497 2.00000 97 -13.0840 2.00000 98 -12.8637 2.00000 99 -12.6183 2.00000 100 -12.4058 2.00000 101 -12.2811 2.00000 102 -12.2472 2.00000 103 -12.1637 2.00000 104 -12.1335 2.00000 105 -11.9512 2.00000 106 -11.9129 2.00000 107 -11.8383 2.00000 108 -11.8063 2.00000 109 -11.7401 2.00000 110 -11.6510 2.00000 111 -11.6142 2.00000 112 -11.4001 2.00000 113 -11.3882 2.00000 114 -11.3459 2.00000 115 -11.2634 2.00000 116 -11.2088 2.00000 117 -11.1736 2.00000 118 -11.1218 2.00000 119 -11.0417 2.00000 120 -10.9516 2.00000 121 -10.8236 2.00000 122 -10.7229 2.00000 123 -10.6734 2.00000 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2.00000 174 -7.2846 2.00000 175 -7.2565 2.00000 176 -7.2478 2.00000 177 -7.2292 2.00000 178 -7.2176 2.00000 179 -7.2153 2.00000 180 -7.1834 2.00000 181 -7.1280 2.00000 182 -7.0940 2.00000 183 -7.0521 2.00000 184 -6.9304 2.00000 185 -6.8920 2.00000 186 -6.8687 2.00000 187 -6.8503 2.00000 188 -6.8351 2.00000 189 -6.7347 2.00000 190 -6.7303 2.00000 191 -6.6385 2.00000 192 -6.6238 2.00000 193 -6.5573 2.00000 194 -6.5296 2.00000 195 -6.5088 2.00000 196 -6.5063 2.00000 197 -6.4966 2.00000 198 -6.4619 2.00000 199 -6.4330 2.00000 200 -6.3952 2.00000 201 -6.3687 2.00000 202 -6.3258 2.00000 203 -6.3251 2.00000 204 -6.2519 2.00000 205 -6.2285 2.00000 206 -6.2136 2.00000 207 -6.1707 2.00000 208 -6.1272 2.00000 209 -6.1196 2.00000 210 -6.1123 2.00000 211 -6.1106 2.00000 212 -6.0150 2.00000 213 -6.0091 2.00000 214 -5.9487 2.00000 215 -5.8951 2.00000 216 -5.8744 2.00000 217 -5.8505 2.00000 218 -5.8364 2.00000 219 -5.7886 2.00000 220 -5.7854 2.00000 221 -5.7613 2.00000 222 -5.6852 2.00000 223 -5.6572 2.00000 224 -5.6009 2.00000 225 -5.5669 2.00000 226 -5.5522 2.00000 227 -5.5319 2.00000 228 -5.4992 2.00000 229 -5.4828 2.00000 230 -5.4429 2.00000 231 -5.4074 2.00000 232 -5.3584 2.00000 233 -5.3554 2.00000 234 -5.3404 2.00000 235 -5.3156 2.00000 236 -5.2596 2.00000 237 -5.2470 2.00000 238 -5.2419 2.00000 239 -5.2282 2.00000 240 -5.1978 2.00000 241 -5.1586 2.00000 242 -5.1507 2.00000 243 -5.1115 2.00000 244 -5.1051 2.00000 245 -4.9428 2.00000 246 -4.8873 2.00000 247 -4.8727 2.00000 248 -4.8330 2.00000 249 -4.8160 2.00000 250 -4.7936 2.00000 251 -4.7274 2.00000 252 -4.6984 2.00000 253 -4.6797 2.00000 254 -4.6623 2.00000 255 -4.6272 2.00000 256 -4.6137 2.00000 257 -4.4870 2.00000 258 -4.4328 2.00000 259 -4.4324 2.00000 260 -4.3739 2.00000 261 -4.3607 2.00000 262 -4.3526 2.00000 263 -4.3075 2.00000 264 -4.2656 2.00000 265 -4.2346 2.00000 266 -4.2122 2.00000 267 -4.1788 2.00000 268 -4.1639 2.00000 269 -4.1406 2.00000 270 -4.1283 2.00000 271 -4.1234 2.00000 272 -4.0784 2.00000 273 -4.0413 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0.87553 9.97339 5.94710 -0.015683 0.057176 -0.022840 0.87553 6.08221 5.94710 -0.015683 -0.057176 -0.022840 1.24796 11.18174 6.92007 -0.006135 -0.043426 -0.007830 1.24796 4.87386 6.92007 -0.006135 0.043426 -0.007830 2.62412 8.02780 3.56304 0.027040 0.000000 -0.011355 3.88930 8.02780 2.59019 -0.008553 0.000000 -0.101786 8.25590 0.00000 0.64043 -0.040357 0.000000 -0.075948 7.41366 0.00000 -0.74725 0.000385 0.000000 0.016371 5.83243 0.00000 9.38471 -0.005671 0.000000 -0.024148 4.42545 0.00000 10.03963 -0.027245 0.000000 0.003864 1.66894 2.32094 4.25354 -0.005465 0.017606 -0.063797 1.66894 13.73466 4.25354 -0.005465 -0.017606 -0.063797 0.34472 2.31932 3.29643 -0.083878 -0.017730 0.013694 0.34472 13.73628 3.29643 -0.083878 0.017730 0.013694 4.79151 5.95617 1.06703 -0.034237 -0.065761 -0.028046 4.79151 10.09943 1.06703 -0.034237 0.065761 -0.028046 5.83600 6.74353 0.28622 -0.015726 -0.006406 -0.002053 5.83600 9.31207 0.28622 -0.015726 0.006406 -0.002053 1.34415 1.27001 0.55405 0.017877 0.021836 0.022788 1.34415 14.78559 0.55405 0.017877 -0.021836 0.022788 2.88514 1.63288 0.37155 -0.010886 0.054402 0.041718 2.88514 14.42272 0.37155 -0.010886 -0.054402 0.041718 7.60478 1.97055 4.05298 0.020256 -0.109462 0.002969 7.60478 14.08505 4.05298 0.020256 0.109462 0.002969 7.40449 3.13942 3.03325 0.037584 -0.017953 0.048588 7.40449 12.91618 3.03325 0.037584 0.017953 0.048588 5.48080 0.00000 5.51727 0.011590 0.000000 -0.060000 4.15953 0.00000 6.35239 -0.089649 0.000000 -0.034576 ----------------------------------------------------------------------------------- total drift: -0.033575 0.000000 -0.053471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4775804704 eV energy without entropy= -676.4775804704 energy(sigma->0) = -676.47758047 d Force = 0.1843141E-02[ 0.261E-03, 0.342E-02] d Energy = 0.2119775E-02-0.277E-03 d Force = 0.1053791E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1053791E+02 0.885E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8809916E-02 (-0.1299627E+00) number of electron 559.9999979 magnetization augmentation part 34.7283700 magnetization free energy = -0.667154845613E+03 energy without entropy= -0.667154845613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2771548E-02 (-0.3193558E-02) number of electron 559.9999979 magnetization augmentation part 34.7290890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 0.9371 free energy = -0.667157617161E+03 energy without entropy= -0.667157617161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1880313E-03 (-0.7525945E-04) number of electron 559.9999979 magnetization augmentation part 34.7285521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 1.0455 1.7455 free energy = -0.667157429130E+03 energy without entropy= -0.667157429130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4760317E-04 (-0.5619363E-04) number of electron 559.9999979 magnetization augmentation part 34.7285521 magnetization free energy = -0.667157381527E+03 energy without entropy= -0.667157381527E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0818 2 -38.6718 3 -38.9439 4 -38.9439 5 -37.7558 6 -39.4371 7 -38.7044 8 -38.7044 9 -43.2545 10 -43.2545 11 -43.6981 12 -43.6981 13 -44.1745 14 -44.0031 15 -43.4542 16 -43.4542 17 -98.1000 18 -98.1000 19 -97.9232 20 -97.9232 21 -99.2286 22 -99.2286 23 -98.7938 24 -98.7938 25 -97.4306 26 -97.0425 27 -96.7426 28 -96.7426 29 -98.1701 30 -97.7607 31 -96.5630 32 -96.5630 33 -77.9313 34 -77.9313 35 -77.6986 36 -77.6986 37 -77.7552 38 -77.7552 39 -77.4985 40 -77.4985 41 -77.4299 42 -77.4299 43 -77.4098 44 -77.4098 45 -77.9491 46 -77.9491 47 -77.4824 48 -77.4824 49 -77.0183 50 -79.9549 51 -78.9283 52 -78.9283 53 -77.0186 54 -77.0186 55 -78.8833 56 -78.8833 57 -78.8959 58 -78.8959 59 -79.1745 60 -78.5963 61 -78.5963 62 -78.6684 63 -78.6684 64 -78.7419 65 -78.7419 66 -78.9545 67 -78.9545 68 -78.7619 69 -78.7619 70 -78.2130 71 -78.2130 72 -78.9104 73 -78.9104 74 -78.2017 75 -78.2017 76 -80.0515 77 -76.7378 78 -79.4156 79 -79.4156 80 -78.1464 81 -78.1464 82 -79.4627 83 -79.4627 84 -79.3619 85 -79.3619 86 -78.4891 87 -41.0466 88 -41.0485 89 -42.6918 90 -43.9479 91 -41.7974 92 -41.7974 93 -42.3025 94 -42.3025 95 -40.8436 96 -40.8436 97 -40.9224 98 -40.9224 99 -42.5997 100 -42.5997 101 -41.5728 102 -41.5728 103 -42.3934 104 -42.3934 105 -41.6859 106 -41.6859 107 -42.3681 108 -42.6746 109 -42.6650 110 -44.1174 111 -40.7821 112 -40.7609 113 -41.9026 114 -41.9026 115 -43.1491 116 -43.1491 117 -41.8414 118 -41.8414 119 -42.2783 120 -42.2783 121 -42.6934 122 -42.6934 123 -42.9283 124 -42.9283 125 -42.8999 126 -42.8999 127 -42.3430 128 -42.3430 129 -42.4527 130 -42.3259 E-fermi : -3.0990 XC(G=0): -4.2138 alpha+bet : -3.3226 Fermi energy: -3.0989947823 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1636 2.00000 2 -31.8037 2.00000 3 -31.6731 2.00000 4 -31.6725 2.00000 5 -31.4641 2.00000 6 -31.4638 2.00000 7 -31.3974 2.00000 8 -30.4939 2.00000 9 -27.7077 2.00000 10 -27.6956 2.00000 11 -27.1874 2.00000 12 -27.1798 2.00000 13 -26.5096 2.00000 14 -26.5094 2.00000 15 -26.2974 2.00000 16 -26.2969 2.00000 17 -24.5734 2.00000 18 -24.5133 2.00000 19 -24.1442 2.00000 20 -24.1139 2.00000 21 -24.0289 2.00000 22 -24.0246 2.00000 23 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0.623E+01 0.682E-03 -.127E-02 0.113E-02 -.352E+02 -.113E-12 0.385E+02 0.383E+02 0.137E-12 -.459E+02 -.307E+01 0.000E+00 0.732E+01 0.227E-03 0.123E-12 0.206E-02 0.734E+02 0.807E-12 -.507E+02 -.817E+02 0.968E-13 0.503E+02 0.816E+01 0.000E+00 0.413E+00 0.105E-02 0.109E-12 0.117E-02 ----------------------------------------------------------------------------------------------- -.529E+02 0.762E-10 0.895E+02 -.412E-12 -.160E-12 -.165E-11 0.527E+02 0.000E+00 -.896E+02 0.705E-01 0.407E-11 -.950E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.06672 8.02780 3.93080 0.007493 0.000000 -0.055169 4.52452 8.02780 6.44006 0.016054 0.000000 0.014302 5.49938 13.27535 6.18999 -0.026949 0.026052 0.021707 5.49938 2.78025 6.18999 -0.026949 -0.026052 0.021707 1.54908 0.00000 8.28873 0.016362 0.000000 0.024153 3.10408 0.00000 3.54955 -0.046131 0.000000 -0.024610 3.07959 4.76707 4.51045 0.015007 0.025855 -0.019249 3.07959 11.28853 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14.12432 5.88450 0.011146 -0.003327 0.002150 2.40964 1.93128 5.88450 0.011146 0.003327 0.002150 6.67789 0.00000 3.68371 -0.002930 0.000000 -0.052514 0.24136 0.00000 1.69979 -0.017906 0.000000 -0.077141 5.55709 6.23817 3.55234 -0.030435 -0.012255 0.048083 5.55709 9.81743 3.55234 -0.030435 0.012255 0.048083 4.66837 12.00827 8.72262 0.019247 0.040740 0.007698 4.66837 4.04733 8.72262 0.019247 -0.040740 0.007698 8.45557 11.78582 8.39608 0.024661 -0.020566 0.015428 8.45557 4.26978 8.39608 0.024661 0.020566 0.015428 7.06540 13.70079 8.47216 0.014664 0.006856 -0.026336 7.06540 2.35481 8.47216 0.014664 -0.006856 -0.026336 9.51186 14.01024 8.63755 0.012472 -0.014796 0.043936 9.51186 2.04536 8.63755 0.012472 0.014796 0.043936 4.03692 9.64609 8.87223 0.004701 -0.026015 -0.021976 4.03692 6.40951 8.87223 0.004701 0.026015 -0.021976 2.38359 11.32577 8.17419 -0.011124 0.022135 0.017923 2.38359 4.72983 8.17419 -0.011124 -0.022135 0.017923 8.49604 13.36377 6.51381 -0.038447 -0.013182 0.024754 8.49604 2.69183 6.51381 -0.038447 0.013182 0.024754 4.25745 10.73815 6.70921 0.001975 0.019432 -0.011973 4.25745 5.31745 6.70921 0.001975 -0.019432 -0.011973 0.34957 8.02780 9.56165 -0.064308 0.000000 0.038985 2.52835 8.02780 -0.21340 -0.085810 0.000000 -0.012645 7.20057 10.77606 5.81230 -0.015124 -0.023160 -0.037995 7.20057 5.27954 5.81230 -0.015124 0.023160 -0.037995 2.80813 14.03751 9.58769 -0.030489 -0.015769 0.010524 2.80813 2.01809 9.58769 -0.030489 0.015769 0.010524 6.45686 9.97242 9.79023 0.057213 -0.003473 0.007540 6.45686 6.08318 9.79023 0.057213 0.003473 0.007540 0.75647 10.94848 6.07230 0.029215 0.041249 0.033805 0.75647 5.10712 6.07230 0.029215 -0.041249 0.033805 2.90696 8.02780 2.60492 -0.000271 0.000000 0.108213 3.84582 3.76495 1.50906 0.015017 0.018276 -0.006353 3.84582 12.29065 1.50906 0.015017 -0.018276 -0.006353 9.50181 4.21296 1.36572 -0.025201 0.028874 -0.046412 9.50181 11.84264 1.36572 -0.025201 -0.028874 -0.046412 1.68896 5.42092 2.35622 -0.012743 -0.058089 0.016183 1.68896 10.63468 2.35622 -0.012743 0.058089 0.016183 9.42922 6.69640 1.53491 0.051857 0.000962 -0.021690 9.42922 9.35920 1.53491 0.051857 -0.000962 -0.021690 4.46739 1.42507 1.32819 0.002268 -0.011322 0.023689 4.46739 14.63053 1.32819 0.002268 0.011322 0.023689 6.20109 3.08582 1.72829 0.054631 0.018353 0.054250 6.20109 12.96978 1.72829 0.054631 -0.018353 0.054250 9.11065 5.35065 3.51457 0.017796 0.057755 -0.001504 9.11065 10.70495 3.51457 0.017796 -0.057755 -0.001504 4.55421 2.55528 3.48551 0.024394 0.005454 0.055122 4.55421 13.50032 3.48551 0.024394 -0.005454 0.055122 7.33007 0.00000 0.21601 0.019253 0.000000 -0.002264 5.37638 0.00000 10.24510 0.018309 0.000000 0.026421 1.28494 2.59368 3.32652 0.053999 0.032259 -0.007961 1.28494 13.46192 3.32652 0.053999 -0.032259 -0.007961 4.89340 6.49749 0.25838 -0.043769 0.036801 0.016523 4.89340 9.55811 0.25838 -0.043769 -0.036801 0.016523 1.97004 2.00051 0.27720 -0.001076 -0.032672 -0.070684 1.97004 14.05509 0.27720 -0.001076 0.032672 -0.070684 7.92067 2.87854 3.84952 0.061385 0.079946 -0.045910 7.92067 13.17706 3.84952 0.061385 -0.079946 -0.045910 5.13505 0.00000 6.43593 0.032776 0.000000 0.038049 1.32319 8.02780 9.54928 -0.006887 0.000000 0.006649 0.08015 8.02780 8.62593 0.005990 0.000000 -0.045563 3.51316 8.02780 -0.05631 0.039699 0.000000 0.068202 2.38991 8.02780 -1.17198 -0.026451 0.000000 0.032002 6.56613 10.45125 5.08970 0.020320 0.001723 0.008806 6.56613 5.60435 5.08970 0.020320 -0.001723 0.008806 7.34150 10.00282 6.42064 0.009104 0.009510 -0.024284 7.34150 6.05278 6.42064 0.009104 -0.009510 -0.024284 3.56847 13.44887 9.40230 -0.026106 0.019994 -0.007319 3.56847 2.60673 9.40230 -0.026106 -0.019994 -0.007319 2.03917 13.46470 9.39402 0.051855 0.036262 0.008296 2.03917 2.59090 9.39402 0.051855 -0.036262 0.008296 7.11590 9.34961 9.42164 -0.019894 0.006770 0.030926 7.11590 6.70599 9.42164 -0.019894 -0.006770 0.030926 5.52733 9.66408 9.50788 -0.006922 -0.065441 0.024721 5.52733 6.39152 9.50788 -0.006922 0.065441 0.024721 0.87536 9.97439 5.94710 -0.014863 0.033329 -0.028094 0.87536 6.08121 5.94710 -0.014863 -0.033329 -0.028094 1.24806 11.18066 6.92109 -0.011298 -0.038686 -0.016414 1.24806 4.87494 6.92109 -0.011298 0.038686 -0.016414 2.62221 8.02780 3.56328 0.028530 0.000000 -0.017266 3.88801 8.02780 2.58911 -0.041194 0.000000 -0.093933 8.25600 0.00000 0.63836 -0.035381 0.000000 -0.071286 7.41349 0.00000 -0.74842 -0.001978 0.000000 0.012731 5.83251 0.00000 9.38550 -0.005685 0.000000 -0.023274 4.42488 0.00000 10.03912 -0.022076 0.000000 0.006100 1.66884 2.32033 4.25232 0.005225 0.018152 -0.054632 1.66884 13.73527 4.25232 0.005225 -0.018152 -0.054632 0.34407 2.32148 3.29739 -0.056584 -0.008718 0.010530 0.34407 13.73412 3.29739 -0.056584 0.008718 0.010530 4.78693 5.95503 1.06633 -0.027448 -0.071414 -0.017107 4.78693 10.10057 1.06633 -0.027448 0.071414 -0.017107 5.83290 6.74411 0.28801 -0.000645 -0.007277 0.005053 5.83290 9.31149 0.28801 -0.000645 0.007277 0.005053 1.34534 1.27100 0.55199 0.011000 0.003777 0.024182 1.34534 14.78460 0.55199 0.011000 -0.003777 0.024182 2.88618 1.63503 0.37115 0.008434 0.037655 0.041274 2.88618 14.42057 0.37115 0.008434 -0.037655 0.041274 7.60627 1.96988 4.05298 0.032301 -0.079430 -0.002083 7.60627 14.08572 4.05298 0.032301 0.079430 -0.002083 7.40670 3.13839 3.03347 0.023610 -0.007685 0.025237 7.40670 12.91721 3.03347 0.023610 0.007685 0.025237 5.48172 0.00000 5.51716 0.005517 0.000000 -0.046437 4.15973 0.00000 6.35224 -0.061440 0.000000 -0.032991 ----------------------------------------------------------------------------------- total drift: -0.093740 0.000000 -0.105534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4870101790 eV energy without entropy= -676.4870101790 energy(sigma->0) = -676.48701018 d Force = 0.8942798E-02[ 0.728E-02, 0.106E-01] d Energy = 0.9429709E-02-0.487E-03 d Force = 0.1797047E+02[ 0.180E+02, 0.180E+02] d Ewald = 0.1797047E+02 0.116E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009430 1 .order -0.008943 -0.010610 -0.007276 (g-gl).g = 0.326E-01 g.g = 0.347E-01 gl.gl = 0.449E-01 g(Force) = 0.347E-01 g(Stress)= 0.000E+00 ortho = 0.142E-02 gamma = 0.72602 trial = 0.29716 opt step = 0.54571 (harmonic = 0.94569) maximal distance =0.00584293 next E = -676.490338 (d E = -0.01276) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5331141E-02 (-0.9121645E-01) number of electron 559.9999979 magnetization augmentation part 34.7284189 magnetization free energy = -0.667162760271E+03 energy without entropy= -0.667162760271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1925850E-02 (-0.2263230E-02) number of electron 559.9999979 magnetization augmentation part 34.7291500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.667164686121E+03 energy without entropy= -0.667164686121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1426666E-03 (-0.5482904E-04) number of electron 559.9999979 magnetization augmentation part 34.7287222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 1.0313 1.7731 free energy = -0.667164543455E+03 energy without entropy= -0.667164543455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3729205E-04 (-0.4107751E-04) number of electron 559.9999979 magnetization augmentation part 34.7287222 magnetization free energy = -0.667164506162E+03 energy without entropy= -0.667164506162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0816 2 -38.6696 3 -38.9428 4 -38.9428 5 -37.7522 6 -39.4331 7 -38.7014 8 -38.7014 9 -43.2548 10 -43.2548 11 -43.7007 12 -43.7007 13 -44.1747 14 -43.9969 15 -43.4620 16 -43.4620 17 -98.1013 18 -98.1013 19 -97.9199 20 -97.9199 21 -99.2335 22 -99.2335 23 -98.7907 24 -98.7907 25 -97.4248 26 -97.0398 27 -96.7392 28 -96.7392 29 -98.1686 30 -97.7564 31 -96.5629 32 -96.5629 33 -77.9332 34 -77.9332 35 -77.6990 36 -77.6990 37 -77.7613 38 -77.7613 39 -77.4888 40 -77.4888 41 -77.4271 42 -77.4271 43 -77.4064 44 -77.4064 45 -77.9579 46 -77.9579 47 -77.4761 48 -77.4761 49 -77.0180 50 -79.9685 51 -78.9271 52 -78.9271 53 -77.0158 54 -77.0158 55 -78.8832 56 -78.8832 57 -78.8950 58 -78.8950 59 -79.1694 60 -78.5993 61 -78.5993 62 -78.6736 63 -78.6736 64 -78.7470 65 -78.7470 66 -78.9576 67 -78.9576 68 -78.7541 69 -78.7541 70 -78.2085 71 -78.2085 72 -78.9140 73 -78.9140 74 -78.1975 75 -78.1975 76 -80.0446 77 -76.7394 78 -79.4160 79 -79.4160 80 -78.1524 81 -78.1524 82 -79.4588 83 -79.4588 84 -79.3642 85 -79.3642 86 -78.4884 87 -41.0453 88 -41.0493 89 -42.7003 90 -43.9768 91 -41.7933 92 -41.7933 93 -42.3007 94 -42.3007 95 -40.8269 96 -40.8269 97 -40.9247 98 -40.9247 99 -42.6078 100 -42.6078 101 -41.5725 102 -41.5725 103 -42.3959 104 -42.3959 105 -41.6825 106 -41.6825 107 -42.3618 108 -42.6647 109 -42.6586 110 -44.1122 111 -40.7839 112 -40.7606 113 -41.9076 114 -41.9076 115 -43.1409 116 -43.1409 117 -41.8500 118 -41.8500 119 -42.2876 120 -42.2876 121 -42.6918 122 -42.6918 123 -42.9286 124 -42.9286 125 -42.8935 126 -42.8935 127 -42.3482 128 -42.3482 129 -42.4484 130 -42.3177 E-fermi : -3.0981 XC(G=0): -4.2109 alpha+bet : -3.3226 Fermi energy: -3.0981490991 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.31981 4.25130 0.013841 0.018501 -0.046224 1.66876 13.73579 4.25130 0.013841 -0.018501 -0.046224 0.34353 2.32329 3.29820 -0.034633 -0.001159 0.007443 0.34353 13.73231 3.29820 -0.034633 0.001159 0.007443 4.78310 5.95407 1.06573 -0.023101 -0.076495 -0.007975 4.78310 10.10153 1.06573 -0.023101 0.076495 -0.007975 5.83031 6.74458 0.28951 0.010949 -0.007761 0.010845 5.83031 9.31102 0.28951 0.010949 0.007761 0.010845 1.34634 1.27183 0.55026 0.004847 -0.010761 0.024465 1.34634 14.78377 0.55026 0.004847 0.010761 0.024465 2.88705 1.63682 0.37081 0.023429 0.023798 0.040296 2.88705 14.41878 0.37081 0.023429 -0.023798 0.040296 7.60751 1.96931 4.05298 0.041717 -0.054785 -0.006766 7.60751 14.08629 4.05298 0.041717 0.054785 -0.006766 7.40855 3.13752 3.03366 0.011083 0.000937 0.005346 7.40855 12.91808 3.03366 0.011083 -0.000937 0.005346 5.48249 0.00000 5.51708 -0.000386 0.000000 -0.035042 4.15990 0.00000 6.35211 -0.038599 0.000000 -0.031788 ----------------------------------------------------------------------------------- total drift: -0.015293 0.000000 -0.100929 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4924925614 eV energy without entropy= -676.4924925614 energy(sigma->0) = -676.49249256 d Force = 0.5088084E-02[ 0.409E-02, 0.609E-02] d Energy = 0.5482382E-02-0.394E-03 d Force = 0.1504504E+02[ 0.151E+02, 0.150E+02] d Ewald = 0.1504504E+02-0.293E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9202165E-03 (-0.3637539E+00) number of electron 559.9999983 magnetization augmentation part 34.7288766 magnetization free energy = -0.667165463671E+03 energy without entropy= -0.667165463671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7741307E-02 (-0.8953263E-02) number of electron 559.9999983 magnetization augmentation part 34.7304424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.667173204978E+03 energy without entropy= -0.667173204978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5527949E-03 (-0.2136318E-03) number of electron 559.9999983 magnetization augmentation part 34.7292945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 1.0495 1.7319 free energy = -0.667172652183E+03 energy without entropy= -0.667172652183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1734864E-03 (-0.1567537E-03) number of electron 559.9999983 magnetization augmentation part 34.7284431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 2.0266 0.9387 0.9387 free energy = -0.667172478697E+03 energy without entropy= -0.667172478697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1344685E-04 (-0.2651469E-04) number of electron 559.9999983 magnetization augmentation part 34.7284431 magnetization free energy = -0.667172465250E+03 energy without entropy= -0.667172465250E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.013569 0.086183 0.009225 5.82514 6.74554 0.29252 0.034043 -0.009281 0.021707 5.82514 9.31006 0.29252 0.034043 0.009281 0.021707 1.34834 1.27348 0.54681 -0.007170 -0.040019 0.024475 1.34834 14.78212 0.54681 -0.007170 0.040019 0.024475 2.88879 1.64041 0.37013 0.053623 -0.003757 0.037466 2.88879 14.41519 0.37013 0.053623 0.003757 0.037466 7.61000 1.96819 4.05298 0.061201 -0.005600 -0.017097 7.61000 14.08741 4.05298 0.061201 0.005600 -0.017097 7.41224 3.13580 3.03403 -0.014305 0.018486 -0.035794 7.41224 12.91980 3.03403 -0.014305 -0.018486 -0.035794 5.48403 0.00000 5.51690 -0.012094 0.000000 -0.012742 4.16023 0.00000 6.35186 0.007148 0.000000 -0.030024 ----------------------------------------------------------------------------------- total drift: 0.080411 0.000000 0.002988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4971080750 eV energy without entropy= -676.4971080750 energy(sigma->0) = -676.49710807 d Force = 0.4397346E-02[ 0.614E-03, 0.818E-02] d Energy = 0.4615514E-02-0.218E-03 d Force = 0.3012883E+02[ 0.302E+02, 0.301E+02] d Ewald = 0.3012884E+02-0.327E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6048434E-02 (-0.9205286E-01) number of electron 559.9999987 magnetization augmentation part 34.7272446 magnetization free energy = -0.667178527131E+03 energy without entropy= -0.667178527131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2021538E-02 (-0.2296782E-02) number of electron 559.9999987 magnetization augmentation part 34.7285441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.667180548669E+03 energy without entropy= -0.667180548669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1287964E-03 (-0.4833543E-04) number of electron 559.9999987 magnetization augmentation part 34.7280183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 1.0776 1.6795 free energy = -0.667180419872E+03 energy without entropy= -0.667180419872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3676619E-04 (-0.3268593E-04) number of electron 559.9999987 magnetization augmentation part 34.7280183 magnetization free energy = -0.667180383106E+03 energy without entropy= -0.667180383106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0822 2 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-0.007289 0.076472 -0.003986 5.82298 6.74592 0.29404 0.013797 -0.017057 0.024600 5.82298 9.30968 0.29404 0.013797 0.017057 0.024600 1.34921 1.27397 0.54539 0.001575 -0.032444 0.017877 1.34921 14.78163 0.54539 0.001575 0.032444 0.017877 2.88994 1.64203 0.37006 0.041819 -0.002330 0.033044 2.88994 14.41357 0.37006 0.041819 0.002330 0.033044 7.61154 1.96764 4.05287 0.068762 0.011401 -0.017984 7.61154 14.08796 4.05287 0.068762 -0.011401 -0.017984 7.41385 3.13513 3.03397 -0.009008 0.019260 -0.029801 7.41385 12.92047 3.03397 -0.009008 -0.019260 -0.029801 5.48466 0.00000 5.51673 -0.016674 0.000000 0.000428 4.16043 0.00000 6.35155 0.022741 0.000000 -0.028330 ----------------------------------------------------------------------------------- total drift: 0.013157 0.000000 -0.046593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5034041879 eV energy without entropy= -676.5034041879 energy(sigma->0) = -676.50340419 d Force = 0.6125024E-02[ 0.493E-02, 0.732E-02] d Energy = 0.6296113E-02-0.171E-03 d Force = 0.1630895E+02[ 0.163E+02, 0.163E+02] d Ewald = 0.1630896E+02-0.542E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006296 1 .order -0.006125 -0.007317 -0.004933 (g-gl).g = 0.582E-01 g.g = 0.518E-01 gl.gl = 0.347E-01 g(Force) = 0.518E-01 g(Stress)= 0.000E+00 ortho = 0.123E-02 gamma = 1.67948 trial = 0.13590 opt step = 0.41697 (harmonic = 0.41697) maximal distance =0.00811057 next E = -676.508334 (d E = -0.01123) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1790199E-02 (-0.3945930E+00) number of electron 559.9999999 magnetization augmentation part 34.7245026 magnetization free energy = -0.667182210072E+03 energy without entropy= -0.667182210072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8558723E-02 (-0.9790012E-02) number of electron 559.9999999 magnetization augmentation part 34.7272565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 0.9466 free energy = -0.667190768795E+03 energy without entropy= -0.667190768795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5851371E-03 (-0.2122948E-03) number of electron 559.9999999 magnetization augmentation part 34.7258423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 1.0851 1.6420 free energy = -0.667190183658E+03 energy without entropy= -0.667190183658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2054337E-03 (-0.1413175E-03) number of electron 559.9999999 magnetization augmentation part 34.7247793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.0526 0.9723 0.9723 free energy = -0.667189978224E+03 energy without entropy= -0.667189978224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3226894E-05 (-0.2497826E-04) number of electron 559.9999999 magnetization augmentation part 34.7247793 magnetization free energy = -0.667189974997E+03 energy without entropy= -0.667189974997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251940 Edisp (eV): -9.31960 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 98684.75407 97592.84126************ -0.00000 -0.00000 643.18514 Hartree107523.05732107274.43282-96851.80746 0.00000 -0.00000 390.06321 E(xc) -2504.33683 -2508.54041 -2506.62167 -0.00000 -0.00000 2.70166 Local ************************199786.85966 0.00000 0.00000 -973.04746 n-local -661.94602 -680.40186 -681.69259 -0.00000 -0.00001 -5.14583 augment 147.24933 165.52124 161.06277 0.00000 -0.00000 -2.92438 Kinetic 10074.52278 10361.37926 10266.17214 -0.00001 0.00001 -55.56946 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.73929 -9.79856 -8.51406 0.00000 -0.00000 0.67262 ------------------------------------------------------------------------------------- Total -2.24654 4.79886 -1.88945 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1.06306 0.001980 0.054490 -0.034381 5.81853 6.74670 0.29718 -0.032825 -0.032785 0.028648 5.81853 9.30890 0.29718 -0.032825 0.032785 0.028648 1.35101 1.27500 0.54244 0.016274 -0.017586 0.001205 1.35101 14.78060 0.54244 0.016274 0.017586 0.001205 2.89232 1.64538 0.36993 0.014390 0.000807 0.020390 2.89232 14.41022 0.36993 0.014390 -0.000807 0.020390 7.61473 1.96649 4.05264 0.083600 0.045915 -0.020942 7.61473 14.08911 4.05264 0.083600 -0.045915 -0.020942 7.41716 3.13375 3.03384 -0.000197 0.021126 -0.020224 7.41716 12.92185 3.03384 -0.000197 -0.021126 -0.020224 5.48596 0.00000 5.51639 -0.028882 0.000000 0.026467 4.16084 0.00000 6.35090 0.052225 0.000000 -0.026619 ----------------------------------------------------------------------------------- total drift: 0.209665 0.000000 0.054193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5095762062 eV energy without entropy= -676.5095762062 energy(sigma->0) = -676.50957621 d Force = 0.6151808E-02[ 0.210E-02, 0.102E-01] d Energy = 0.6172018E-02-0.202E-04 d Force = 0.3377978E+02[ 0.338E+02, 0.337E+02] d Ewald = 0.3377980E+02-0.155E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6381104E-03 (-0.2648633E-01) number of electron 560.0000003 magnetization augmentation part 34.7242724 magnetization free energy = -0.667190616334E+03 energy without entropy= -0.667190616334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5845806E-03 (-0.6662896E-03) number of electron 560.0000003 magnetization augmentation part 34.7250383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 0.9661 free energy = -0.667191200915E+03 energy without entropy= -0.667191200915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.3787168E-04 (-0.1225585E-04) number of electron 560.0000003 magnetization augmentation part 34.7250383 magnetization free energy = -0.667191163043E+03 energy without entropy= -0.667191163043E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0866 2 -38.6676 3 -38.9236 4 -38.9236 5 -37.7572 6 -39.4190 7 -38.6868 8 -38.6868 9 -43.2524 10 -43.2524 11 -43.7056 12 -43.7056 13 -44.1835 14 -43.9836 15 -43.4632 16 -43.4632 17 -98.0992 18 -98.0992 19 -97.8998 20 -97.8998 21 -99.2567 22 -99.2567 23 -98.7866 24 -98.7866 25 -97.4028 26 -97.0259 27 -96.7198 28 -96.7198 29 -98.1658 30 -97.7461 31 -96.5593 32 -96.5593 33 -77.8963 34 -77.8963 35 -77.6736 36 -77.6736 37 -77.7426 38 -77.7426 39 -77.5170 40 -77.5170 41 -77.4342 42 -77.4342 43 -77.3569 44 -77.3569 45 -77.9702 46 -77.9702 47 -77.4741 48 -77.4741 49 -77.0112 50 -80.0311 51 -78.9215 52 -78.9215 53 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144 -9.4744 2.00000 145 -9.4344 2.00000 146 -9.3062 2.00000 147 -9.2797 2.00000 148 -9.2551 2.00000 149 -9.1896 2.00000 150 -9.1597 2.00000 151 -9.1119 2.00000 152 -9.0603 2.00000 153 -9.0264 2.00000 154 -8.9409 2.00000 155 -8.9340 2.00000 156 -8.9179 2.00000 157 -8.8003 2.00000 158 -8.7495 2.00000 159 -8.7464 2.00000 160 -8.5424 2.00000 161 -8.5165 2.00000 162 -8.2994 2.00000 163 -8.1654 2.00000 164 -8.1504 2.00000 165 -8.1383 2.00000 166 -7.8740 2.00000 167 -7.7740 2.00000 168 -7.7349 2.00000 169 -7.5598 2.00000 170 -7.5334 2.00000 171 -7.4765 2.00000 172 -7.3685 2.00000 173 -7.3575 2.00000 174 -7.2846 2.00000 175 -7.2702 2.00000 176 -7.2654 2.00000 177 -7.2338 2.00000 178 -7.2157 2.00000 179 -7.2143 2.00000 180 -7.1846 2.00000 181 -7.1349 2.00000 182 -7.0992 2.00000 183 -7.0527 2.00000 184 -6.9163 2.00000 185 -6.8780 2.00000 186 -6.8668 2.00000 187 -6.8390 2.00000 188 -6.8224 2.00000 189 -6.7279 2.00000 190 -6.7147 2.00000 191 -6.6225 2.00000 192 -6.6159 2.00000 193 -6.5731 2.00000 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0.00000 295 2.8278 0.00000 296 2.8940 0.00000 297 2.9008 0.00000 298 2.9410 0.00000 299 3.0510 0.00000 300 3.0531 0.00000 301 3.0921 0.00000 302 3.1218 0.00000 303 3.1434 0.00000 304 3.1698 0.00000 305 3.2116 0.00000 306 3.2549 0.00000 307 3.3311 0.00000 308 3.3456 0.00000 309 3.4078 0.00000 310 3.4535 0.00000 311 3.4679 0.00000 312 3.5200 0.00000 313 3.5581 0.00000 314 3.5968 0.00000 315 3.6250 0.00000 316 3.6651 0.00000 317 3.7298 0.00000 318 3.7490 0.00000 319 3.7534 0.00000 320 3.7634 0.00000 321 3.7781 0.00000 322 3.7957 0.00000 323 3.8812 0.00000 324 3.9002 0.00000 325 3.9025 0.00000 326 3.9073 0.00000 327 3.9332 0.00000 328 3.9754 0.00000 329 4.0168 0.00000 330 4.0298 0.00000 331 4.0421 0.00000 332 4.0853 0.00000 333 4.1179 0.00000 334 4.1374 0.00000 335 4.1505 0.00000 336 4.1808 0.00000 337 4.1878 0.00000 338 4.2093 0.00000 339 4.2876 0.00000 340 4.3272 0.00000 341 4.3301 0.00000 342 4.3785 0.00000 343 4.3793 0.00000 344 4.4181 0.00000 345 4.4316 0.00000 346 4.4459 0.00000 347 4.4734 0.00000 348 4.5014 0.00000 349 4.5307 0.00000 350 4.5417 0.00000 351 4.5609 0.00000 352 4.6078 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1453 2.00000 2 -31.8084 2.00000 3 -31.6532 2.00000 4 -31.6526 2.00000 5 -31.4469 2.00000 6 -31.4466 2.00000 7 -31.3927 2.00000 8 -30.4947 2.00000 9 -27.7281 2.00000 10 -27.7160 2.00000 11 -27.1717 2.00000 12 -27.1641 2.00000 13 -26.5203 2.00000 14 -26.5202 2.00000 15 -26.2686 2.00000 16 -26.2683 2.00000 17 -24.5880 2.00000 18 -24.5599 2.00000 19 -24.1244 2.00000 20 -24.0977 2.00000 21 -24.0255 2.00000 22 -24.0179 2.00000 23 -23.8723 2.00000 24 -23.8690 2.00000 25 -23.7440 2.00000 26 -23.6934 2.00000 27 -23.6810 2.00000 28 -23.6221 2.00000 29 -23.5537 2.00000 30 -23.4889 2.00000 31 -23.4787 2.00000 32 -23.4613 2.00000 33 -23.4438 2.00000 34 -23.4184 2.00000 35 -23.4118 2.00000 36 -23.2079 2.00000 37 -23.1873 2.00000 38 -23.1863 2.00000 39 -23.1300 2.00000 40 -23.1253 2.00000 41 -22.9634 2.00000 42 -22.9375 2.00000 43 -22.9041 2.00000 44 -22.8858 2.00000 45 -22.8417 2.00000 46 -22.8158 2.00000 47 -22.5446 2.00000 48 -22.5428 2.00000 49 -22.4266 2.00000 50 -22.4266 2.00000 51 -22.1378 2.00000 52 -22.1374 2.00000 53 -22.1095 2.00000 54 -22.1059 2.00000 55 -22.0342 2.00000 56 -22.0268 2.00000 57 -21.9829 2.00000 58 -21.9822 2.00000 59 -21.6977 2.00000 60 -21.6943 2.00000 61 -21.6942 2.00000 62 -21.4136 2.00000 63 -17.8082 2.00000 64 -17.4303 2.00000 65 -17.0147 2.00000 66 -16.5894 2.00000 67 -16.5224 2.00000 68 -16.4489 2.00000 69 -16.3099 2.00000 70 -16.1837 2.00000 71 -15.6980 2.00000 72 -15.5914 2.00000 73 -15.5872 2.00000 74 -15.3399 2.00000 75 -15.3044 2.00000 76 -15.2436 2.00000 77 -15.2194 2.00000 78 -15.2095 2.00000 79 -15.2062 2.00000 80 -15.1987 2.00000 81 -15.1592 2.00000 82 -15.1376 2.00000 83 -15.0622 2.00000 84 -15.0553 2.00000 85 -14.9689 2.00000 86 -14.9640 2.00000 87 -14.9131 2.00000 88 -14.8966 2.00000 89 -14.8868 2.00000 90 -14.8746 2.00000 91 -14.8729 2.00000 92 -14.0828 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141 -9.5730 2.00000 142 -9.5677 2.00000 143 -9.5429 2.00000 144 -9.5295 2.00000 145 -9.5107 2.00000 146 -9.3255 2.00000 147 -9.2830 2.00000 148 -9.2381 2.00000 149 -9.1521 2.00000 150 -9.1009 2.00000 151 -9.0507 2.00000 152 -9.0465 2.00000 153 -9.0133 2.00000 154 -8.9749 2.00000 155 -8.9616 2.00000 156 -8.9221 2.00000 157 -8.8101 2.00000 158 -8.7416 2.00000 159 -8.7349 2.00000 160 -8.5297 2.00000 161 -8.5179 2.00000 162 -8.2981 2.00000 163 -8.1649 2.00000 164 -8.1406 2.00000 165 -8.1376 2.00000 166 -7.8495 2.00000 167 -7.7470 2.00000 168 -7.7469 2.00000 169 -7.6099 2.00000 170 -7.5094 2.00000 171 -7.4768 2.00000 172 -7.3639 2.00000 173 -7.3534 2.00000 174 -7.3140 2.00000 175 -7.3052 2.00000 176 -7.2581 2.00000 177 -7.2359 2.00000 178 -7.2051 2.00000 179 -7.1589 2.00000 180 -7.1351 2.00000 181 -7.0878 2.00000 182 -7.0745 2.00000 183 -7.0292 2.00000 184 -6.9509 2.00000 185 -6.8664 2.00000 186 -6.8373 2.00000 187 -6.8318 2.00000 188 -6.8189 2.00000 189 -6.7459 2.00000 190 -6.7343 2.00000 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241 -5.1613 2.00000 242 -5.1508 2.00000 243 -5.0965 2.00000 244 -5.0910 2.00000 245 -4.9115 2.00000 246 -4.8693 2.00000 247 -4.8543 2.00000 248 -4.8032 2.00000 249 -4.7946 2.00000 250 -4.7805 2.00000 251 -4.7121 2.00000 252 -4.6806 2.00000 253 -4.6722 2.00000 254 -4.6631 2.00000 255 -4.6330 2.00000 256 -4.6080 2.00000 257 -4.4965 2.00000 258 -4.4398 2.00000 259 -4.4255 2.00000 260 -4.3623 2.00000 261 -4.3556 2.00000 262 -4.3435 2.00000 263 -4.2961 2.00000 264 -4.2409 2.00000 265 -4.2186 2.00000 266 -4.2034 2.00000 267 -4.1792 2.00000 268 -4.1740 2.00000 269 -4.1411 2.00000 270 -4.1303 2.00000 271 -4.0935 2.00000 272 -4.0399 2.00000 273 -4.0110 2.00000 274 -3.8499 2.00000 275 -3.8105 2.00000 276 -3.7935 2.00000 277 -3.7613 2.00000 278 -3.7150 2.00000 279 -3.6725 2.00000 280 -3.4144 2.00000 281 0.7950 0.00000 282 0.8740 0.00000 283 1.2950 0.00000 284 1.3320 0.00000 285 1.4467 0.00000 286 1.7592 0.00000 287 1.8147 0.00000 288 1.8192 0.00000 289 1.9580 0.00000 290 2.2446 0.00000 291 2.2798 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0.000E+00 -.908E+02 -.386E-01 0.508E-12 -.492E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07030 8.02780 3.92286 -0.008911 0.000000 -0.044777 4.53006 8.02780 6.44517 -0.013168 0.000000 0.005016 5.49376 13.28052 6.19643 -0.022569 0.009155 0.020198 5.49376 2.77508 6.19643 -0.022569 -0.009155 0.020198 1.54721 0.00000 8.29043 0.016906 0.000000 0.019131 3.09374 0.00000 3.54072 -0.046821 0.000000 -0.010399 3.08294 4.76932 4.51090 0.010702 0.006135 0.000205 3.08294 11.28628 4.51090 0.010702 -0.006135 0.000205 8.76999 11.86364 5.21914 0.015343 -0.015543 -0.003660 8.76999 4.19196 5.21914 0.015343 0.015543 -0.003660 1.87267 3.49972 1.60048 0.027430 -0.076001 -0.081885 1.87267 12.55588 1.60048 0.027430 0.076001 -0.081885 1.35121 8.02780 1.35736 0.033828 0.000000 0.207415 5.82386 0.00000 1.45385 0.002711 0.000000 -0.030128 6.58000 11.84418 9.13908 -0.067146 -0.021741 0.017223 6.58000 4.21142 9.13908 -0.067146 0.021741 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0.00000 6.35073 0.061152 0.000000 -0.025509 ----------------------------------------------------------------------------------- total drift: 0.100415 0.000000 0.012505 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5098624241 eV energy without entropy= -676.5098624241 energy(sigma->0) = -676.50986242 d Force = 0.2767454E-03[ 0.791E-05, 0.546E-03] d Energy = 0.2862179E-03-0.947E-05 d Force = 0.8778135E+01[ 0.878E+01, 0.878E+01] d Ewald = 0.8778133E+01 0.174E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6150450E-02 (-0.1002547E+00) number of electron 560.0000011 magnetization augmentation part 34.7233271 magnetization free energy = -0.667197351365E+03 energy without entropy= -0.667197351365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2113147E-02 (-0.2459934E-02) number of electron 560.0000011 magnetization augmentation part 34.7251143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 0.9173 free energy = -0.667199464512E+03 energy without entropy= -0.667199464512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1287602E-03 (-0.5540729E-04) number of electron 560.0000011 magnetization augmentation part 34.7242276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 1.0609 1.8020 free energy = -0.667199335752E+03 energy without entropy= -0.667199335752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2770974E-04 (-0.4088056E-04) number of electron 560.0000011 magnetization augmentation part 34.7242276 magnetization free energy = -0.667199308042E+03 energy without entropy= -0.667199308042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0878 2 -38.6648 3 -38.9195 4 -38.9195 5 -37.7555 6 -39.4200 7 -38.6842 8 -38.6842 9 -43.2516 10 -43.2516 11 -43.7095 12 -43.7095 13 -44.1798 14 -43.9806 15 -43.4635 16 -43.4635 17 -98.0971 18 -98.0971 19 -97.9001 20 -97.9001 21 -99.2562 22 -99.2562 23 -98.7901 24 -98.7901 25 -97.3991 26 -97.0234 27 -96.7178 28 -96.7178 29 -98.1617 30 -97.7504 31 -96.5584 32 -96.5584 33 -77.8892 34 -77.8892 35 -77.6813 36 -77.6813 37 -77.7452 38 -77.7452 39 -77.5006 40 -77.5006 41 -77.4285 42 -77.4285 43 -77.3611 44 -77.3611 45 -77.9685 46 -77.9685 47 -77.4739 48 -77.4739 49 -77.0098 50 -80.0330 51 -78.9215 52 -78.9215 53 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0.000E+00 -.903E+02 0.108E-01 -.312E-11 -.242E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07070 8.02780 3.92117 -0.009310 0.000000 -0.039883 4.53068 8.02780 6.44596 -0.015447 0.000000 0.005379 5.49268 13.28138 6.19757 -0.023504 0.007854 0.023703 5.49268 2.77422 6.19757 -0.023504 -0.007854 0.023703 1.54715 0.00000 8.29093 0.014009 0.000000 0.018361 3.09171 0.00000 3.53934 -0.042432 0.000000 -0.010056 3.08354 4.76974 4.51093 0.008657 0.005499 0.003010 3.08354 11.28586 4.51093 0.008657 -0.005499 0.003010 8.76972 11.86307 5.21952 0.015159 -0.012152 -0.003850 8.76972 4.19253 5.21952 0.015159 0.012152 -0.003850 1.87242 3.49904 1.59850 0.035645 -0.067288 -0.072101 1.87242 12.55656 1.59850 0.035645 0.067288 -0.072101 1.34981 8.02780 1.35544 0.046113 0.000000 0.219005 5.82412 0.00000 1.45354 0.008632 0.000000 -0.031607 6.57946 11.84501 9.14029 -0.063290 -0.029866 0.018858 6.57946 4.21059 9.14029 -0.063290 0.029866 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9.38975 -0.021915 0.000000 0.009156 4.42131 0.00000 10.03654 0.006935 0.000000 0.018897 1.66970 2.31743 4.24397 0.047864 0.022255 -0.011901 1.66970 13.73817 4.24397 0.047864 -0.022255 -0.011901 0.34093 2.33513 3.30314 -0.005244 0.012667 -0.007108 0.34093 13.72047 3.30314 -0.005244 -0.012667 -0.007108 4.75909 5.94512 1.06192 0.007611 -0.040868 -0.053628 4.75909 10.11048 1.06192 0.007611 0.040868 -0.053628 5.81491 6.74690 0.29973 -0.047912 -0.037982 0.030935 5.81491 9.30870 0.29973 -0.047912 0.037982 0.030935 1.35251 1.27560 0.54031 0.033349 0.005113 -0.013201 1.35251 14.78000 0.54031 0.033349 -0.005113 -0.013201 2.89410 1.64781 0.37001 -0.011014 0.009459 0.009622 2.89410 14.40779 0.37001 -0.011014 -0.009459 0.009622 7.61790 1.96623 4.05226 0.073478 0.011926 -0.009811 7.61790 14.08937 4.05226 0.073478 -0.011926 -0.009811 7.41958 3.13297 3.03358 0.014492 0.012619 0.001847 7.41958 12.92263 3.03358 0.014492 -0.012619 0.001847 5.48658 0.00000 5.51649 -0.022599 0.000000 0.012197 4.16175 0.00000 6.35018 0.029604 0.000000 -0.028210 ----------------------------------------------------------------------------------- total drift: 0.066978 0.000000 -0.018574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5161233395 eV energy without entropy= -676.5161233395 energy(sigma->0) = -676.51612334 d Force = 0.6084246E-02[ 0.489E-02, 0.728E-02] d Energy = 0.6260915E-02-0.177E-03 d Force = 0.1649487E+02[ 0.165E+02, 0.165E+02] d Ewald = 0.1649487E+02 0.287E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006261 1 .order -0.006084 -0.007279 -0.004889 (g-gl).g = 0.321E-01 g.g = 0.351E-01 gl.gl = 0.518E-01 g(Force) = 0.351E-01 g(Stress)= 0.000E+00 ortho = 0.108E-03 gamma = 0.62081 trial = 0.20670 opt step = 0.62950 (harmonic = 0.62950) maximal distance =0.00863970 next E = -676.520947 (d E = -0.01108) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2134726E-02 (-0.4235151E+00) number of electron 560.0000029 magnetization augmentation part 34.7214542 magnetization free energy = -0.667201470478E+03 energy without entropy= -0.667201470478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9216393E-02 (-0.1068667E-01) number of electron 560.0000029 magnetization augmentation part 34.7252197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 0.9081 free energy = -0.667210686871E+03 energy without entropy= -0.667210686871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6051485E-03 (-0.2398603E-03) number of electron 560.0000029 magnetization augmentation part 34.7230279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 1.0589 1.7756 free energy = -0.667210081723E+03 energy without entropy= -0.667210081723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1681226E-03 (-0.1834171E-03) number of electron 560.0000029 magnetization augmentation part 34.7212146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3552 2.1391 0.9633 0.9633 free energy = -0.667209913600E+03 energy without entropy= -0.667209913600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6432252E-05 (-0.3227616E-04) number of electron 560.0000029 magnetization augmentation part 34.7212146 magnetization free energy = -0.667209907168E+03 energy without entropy= -0.667209907168E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0881 2 -38.6582 3 -38.9147 4 -38.9147 5 -37.7458 6 -39.4249 7 -38.6799 8 -38.6799 9 -43.2500 10 -43.2500 11 -43.7187 12 -43.7187 13 -44.1663 14 -43.9748 15 -43.4693 16 -43.4693 17 -98.0935 18 -98.0935 19 -97.9012 20 -97.9012 21 -99.2549 22 -99.2549 23 -98.7947 24 -98.7947 25 -97.3914 26 -97.0202 27 -96.7140 28 -96.7140 29 -98.1529 30 -97.7575 31 -96.5560 32 -96.5560 33 -77.8851 34 -77.8851 35 -77.7060 36 -77.7060 37 -77.7488 38 -77.7488 39 -77.4658 40 -77.4658 41 -77.4191 42 -77.4191 43 -77.3775 44 -77.3775 45 -77.9602 46 -77.9602 47 -77.4686 48 -77.4686 49 -77.0129 50 -80.0307 51 -78.9195 52 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0.733E-12 -.860E-12 0.561E+02 0.000E+00 -.889E+02 0.327E-02 0.779E-11 -.172E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07152 8.02780 3.91770 -0.014712 0.000000 -0.037868 4.53196 8.02780 6.44759 -0.024616 0.000000 0.002271 5.49047 13.28314 6.19989 -0.018046 0.003495 0.021258 5.49047 2.77246 6.19989 -0.018046 -0.003495 0.021258 1.54703 0.00000 8.29194 0.007223 0.000000 0.018022 3.08756 0.00000 3.53651 -0.037183 0.000000 -0.005325 3.08477 4.77061 4.51101 0.001194 0.003646 0.005813 3.08477 11.28499 4.51101 0.001194 -0.003646 0.005813 8.76916 11.86189 5.22030 0.015860 -0.002566 -0.009081 8.76916 4.19371 5.22030 0.015860 0.002566 -0.009081 1.87191 3.49765 1.59446 0.043785 -0.048929 -0.052558 1.87191 12.55795 1.59446 0.043785 0.048929 -0.052558 1.34696 8.02780 1.35152 0.062784 0.000000 0.233738 5.82463 0.00000 1.45291 0.016758 0.000000 -0.030064 6.57835 11.84672 9.14277 -0.059296 -0.047683 0.017381 6.57835 4.20888 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4.16338 0.00000 6.34905 -0.037738 0.000000 -0.034587 ----------------------------------------------------------------------------------- total drift: 0.134336 0.000000 0.016781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5228243792 eV energy without entropy= -676.5228243792 energy(sigma->0) = -676.52282438 d Force = 0.6444901E-02[ 0.289E-02, 0.100E-01] d Energy = 0.6701040E-02-0.256E-03 d Force = 0.3379304E+02[ 0.338E+02, 0.338E+02] d Ewald = 0.3379305E+02-0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8533278E-02 (-0.1970679E+00) number of electron 560.0000040 magnetization augmentation part 34.7235272 magnetization free energy = -0.667218446878E+03 energy without entropy= -0.667218446878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4171032E-02 (-0.4957433E-02) number of electron 560.0000040 magnetization augmentation part 34.7246119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 0.9455 free energy = -0.667222617910E+03 energy without entropy= -0.667222617910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3175989E-03 (-0.1229981E-03) number of electron 560.0000040 magnetization augmentation part 34.7237795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 1.0476 1.5868 free energy = -0.667222300311E+03 energy without entropy= -0.667222300311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7561679E-04 (-0.8131379E-04) number of electron 560.0000040 magnetization augmentation part 34.7237795 magnetization free energy = -0.667222224694E+03 energy without entropy= -0.667222224694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0864 2 -38.6496 3 -38.9108 4 -38.9108 5 -37.7478 6 -39.4265 7 -38.6753 8 -38.6753 9 -43.2460 10 -43.2460 11 -43.7286 12 -43.7286 13 -44.1526 14 -43.9680 15 -43.4671 16 -43.4671 17 -98.0902 18 -98.0902 19 -97.9005 20 -97.9005 21 -99.2537 22 -99.2537 23 -98.7925 24 -98.7925 25 -97.3840 26 -97.0119 27 -96.7128 28 -96.7128 29 -98.1514 30 -97.7583 31 -96.5560 32 -96.5560 33 -77.8942 34 -77.8942 35 -77.6858 36 -77.6858 37 -77.7440 38 -77.7440 39 -77.4858 40 -77.4858 41 -77.4137 42 -77.4137 43 -77.3804 44 -77.3804 45 -77.9545 46 -77.9545 47 -77.4596 48 -77.4596 49 -77.0111 50 -80.0231 51 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0.284E-13 -.746E-12 0.345E-11 0.548E+02 0.000E+00 -.879E+02 -.237E-01 0.256E-11 0.255E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07179 8.02780 3.91513 -0.013153 0.000000 -0.031071 4.53237 8.02780 6.44858 -0.027718 0.000000 0.001576 5.48891 13.28422 6.20155 -0.013218 -0.001763 0.020980 5.48891 2.77138 6.20155 -0.013218 0.001763 0.020980 1.54706 0.00000 8.29278 0.008952 0.000000 0.016904 3.08460 0.00000 3.53477 -0.032982 0.000000 -0.007898 3.08551 4.77116 4.51113 -0.001100 0.002694 0.011796 3.08551 11.28444 4.51113 -0.001100 -0.002694 0.011796 8.76905 11.86117 5.22063 0.018338 0.005543 0.000096 8.76905 4.19443 5.22063 0.018338 -0.005543 0.000096 1.87222 3.49615 1.59134 0.038164 -0.024115 -0.029292 1.87222 12.55945 1.59134 0.038164 0.024115 -0.029292 1.34615 8.02780 1.35244 0.067123 0.000000 0.187890 5.82517 0.00000 1.45213 0.012684 0.000000 -0.025952 6.57687 11.84706 9.14447 -0.020589 -0.048795 0.011873 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0.000000 -0.024869 5.83141 0.00000 9.39161 -0.005906 0.000000 -0.016577 4.42009 0.00000 10.03641 -0.006750 0.000000 0.017886 1.67231 2.31739 4.23989 0.035108 0.027306 -0.021453 1.67231 13.73821 4.23989 0.035108 -0.027306 -0.021453 0.33958 2.34116 3.30508 -0.051084 0.002659 -0.005898 0.33958 13.71444 3.30508 -0.051084 -0.002659 -0.005898 4.74835 5.93882 1.05794 0.004410 -0.042950 -0.050610 4.74835 10.11678 1.05794 0.004410 0.042950 -0.050610 5.80607 6.74630 0.30580 -0.028998 -0.031285 0.029943 5.80607 9.30930 0.30580 -0.028998 0.031285 0.029943 1.35663 1.27726 0.53535 0.041125 0.027113 -0.036596 1.35663 14.77834 0.53535 0.041125 -0.027113 -0.036596 2.89718 1.65322 0.37025 -0.019426 0.010787 -0.013390 2.89718 14.40238 0.37025 -0.019426 -0.010787 -0.013390 7.62610 1.96526 4.05141 0.053710 -0.037915 0.002401 7.62610 14.09034 4.05141 0.053710 0.037915 0.002401 7.42511 3.13154 3.03337 0.017172 0.002587 0.005319 7.42511 12.92406 3.03337 0.017172 -0.002587 0.005319 5.48742 0.00000 5.51661 0.001788 0.000000 -0.043045 4.16382 0.00000 6.34791 -0.034005 0.000000 -0.031068 ----------------------------------------------------------------------------------- total drift: 0.014670 0.000000 -0.020774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5327913108 eV energy without entropy= -676.5327913108 energy(sigma->0) = -676.53279131 d Force = 0.9593403E-02[ 0.676E-02, 0.124E-01] d Energy = 0.9966932E-02-0.374E-03 d Force = 0.1910973E+02[ 0.191E+02, 0.191E+02] d Ewald = 0.1910973E+02-0.259E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009967 1 .order -0.009593 -0.012427 -0.006760 (g-gl).g = 0.305E-01 g.g = 0.374E-01 gl.gl = 0.351E-01 g(Force) = 0.374E-01 g(Stress)= 0.000E+00 ortho = 0.683E-02 gamma = 0.86799 trial = 0.28687 opt step = 0.62901 (harmonic = 0.62901) maximal distance =0.00896135 next E = -676.536449 (d E = -0.01362) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2956810E-02 (-0.2812505E+00) number of electron 560.0000051 magnetization augmentation part 34.7252253 magnetization free energy = -0.667225257121E+03 energy without entropy= -0.667225257121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5827049E-02 (-0.7065485E-02) number of electron 560.0000051 magnetization augmentation part 34.7264635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 0.9504 free energy = -0.667231084170E+03 energy without entropy= -0.667231084170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4991663E-03 (-0.1834592E-03) number of electron 560.0000051 magnetization augmentation part 34.7254132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 1.0361 1.6141 free energy = -0.667230585004E+03 energy without entropy= -0.667230585004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1310370E-03 (-0.1266474E-03) number of electron 560.0000051 magnetization augmentation part 34.7247434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2983 1.9780 0.9584 0.9584 free energy = -0.667230453967E+03 energy without entropy= -0.667230453967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1500170E-04 (-0.2000319E-04) number of electron 560.0000051 magnetization augmentation part 34.7247434 magnetization free energy = -0.667230438965E+03 energy without entropy= -0.667230438965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0828 2 -38.6359 3 -38.9056 4 -38.9056 5 -37.7565 6 -39.4278 7 -38.6683 8 -38.6683 9 -43.2396 10 -43.2396 11 -43.7412 12 -43.7412 13 -44.1318 14 -43.9574 15 -43.4631 16 -43.4631 17 -98.0878 18 -98.0878 19 -97.9003 20 -97.9003 21 -99.2499 22 -99.2499 23 -98.7904 24 -98.7904 25 -97.3728 26 -96.9979 27 -96.7120 28 -96.7120 29 -98.1482 30 -97.7598 31 -96.5543 32 -96.5543 33 -77.9126 34 -77.9126 35 -77.6670 36 -77.6670 37 -77.7393 38 -77.7393 39 -77.5118 40 -77.5118 41 -77.4008 42 -77.4008 43 -77.3902 44 -77.3902 45 -77.9418 46 -77.9418 47 -77.4409 48 -77.4409 49 -77.0079 50 -80.0079 51 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0.863E+02 0.782E-12 -.203E-12 -.282E-11 0.533E+02 0.000E+00 -.864E+02 -.177E-01 0.875E-12 0.951E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07213 8.02780 3.91207 -0.015564 0.000000 -0.027920 4.53286 8.02780 6.44976 -0.029022 0.000000 0.001487 5.48706 13.28551 6.20353 -0.003949 -0.005391 0.021051 5.48706 2.77009 6.20353 -0.003949 0.005391 0.021051 1.54709 0.00000 8.29379 0.008252 0.000000 0.010490 3.08107 0.00000 3.53270 -0.029851 0.000000 -0.007785 3.08639 4.77183 4.51128 -0.004892 0.002216 0.019253 3.08639 11.28377 4.51128 -0.004892 -0.002216 0.019253 8.76892 11.86030 5.22103 0.017434 0.011077 0.008850 8.76892 4.19530 5.22103 0.017434 -0.011077 0.008850 1.87258 3.49437 1.58763 0.029654 0.004844 -0.001124 1.87258 12.56123 1.58763 0.029654 -0.004844 -0.001124 1.34518 8.02780 1.35354 0.069863 0.000000 0.133975 5.82580 0.00000 1.45119 0.009373 0.000000 -0.024169 6.57511 11.84747 9.14650 0.023948 -0.048892 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0.00000 5.51630 0.009591 0.000000 -0.054021 4.16434 0.00000 6.34655 -0.031431 0.000000 -0.027609 ----------------------------------------------------------------------------------- total drift: 0.088310 0.000000 0.025230 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5381779087 eV energy without entropy= -676.5381779087 energy(sigma->0) = -676.53817791 d Force = 0.4985678E-02[ 0.191E-02, 0.806E-02] d Energy = 0.5386598E-02-0.401E-03 d Force = 0.2283336E+02[ 0.229E+02, 0.228E+02] d Ewald = 0.2283336E+02-0.754E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6161833E-02 (-0.2478222E+00) number of electron 560.0000063 magnetization augmentation part 34.7256352 magnetization free energy = -0.667236615800E+03 energy without entropy= -0.667236615800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5343972E-02 (-0.6175699E-02) number of electron 560.0000063 magnetization augmentation part 34.7266430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9495 0.9495 free energy = -0.667241959772E+03 energy without entropy= -0.667241959772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3730335E-03 (-0.1484835E-03) number of electron 560.0000063 magnetization augmentation part 34.7258792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 1.0277 1.7690 free energy = -0.667241586738E+03 energy without entropy= -0.667241586738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7692219E-04 (-0.1136556E-03) number of electron 560.0000063 magnetization augmentation part 34.7251948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3250 2.0765 0.9493 0.9493 free energy = -0.667241509816E+03 energy without entropy= -0.667241509816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8445546E-05 (-0.1952279E-04) number of electron 560.0000063 magnetization augmentation part 34.7251948 magnetization free energy = -0.667241501371E+03 energy without entropy= -0.667241501371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0839 2 -38.6307 3 -38.9041 4 -38.9041 5 -37.7528 6 -39.4303 7 -38.6648 8 -38.6648 9 -43.2393 10 -43.2393 11 -43.7465 12 -43.7465 13 -44.1171 14 -43.9599 15 -43.4615 16 -43.4615 17 -98.0857 18 -98.0857 19 -97.8919 20 -97.8919 21 -99.2510 22 -99.2510 23 -98.7900 24 -98.7900 25 -97.3709 26 -96.9947 27 -96.7091 28 -96.7091 29 -98.1486 30 -97.7578 31 -96.5552 32 -96.5552 33 -77.9076 34 -77.9076 35 -77.6707 36 -77.6707 37 -77.7439 38 -77.7439 39 -77.4853 40 -77.4853 41 -77.3924 42 -77.3924 43 -77.3750 44 -77.3750 45 -77.9474 46 -77.9474 47 -77.4418 48 -77.4418 49 -77.0052 50 -79.9959 51 -78.8846 52 -78.8846 53 -77.0100 54 -77.0100 55 -78.8758 56 -78.8758 57 -78.8554 58 -78.8554 59 -79.2075 60 -78.5917 61 -78.5917 62 -78.6794 63 -78.6794 64 -78.7607 65 -78.7607 66 -78.9872 67 -78.9872 68 -78.7503 69 -78.7503 70 -78.2172 71 -78.2172 72 -78.9380 73 -78.9380 74 -78.1948 75 -78.1948 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0.00000 309 3.4154 0.00000 310 3.4686 0.00000 311 3.4701 0.00000 312 3.5223 0.00000 313 3.5679 0.00000 314 3.6115 0.00000 315 3.6164 0.00000 316 3.6766 0.00000 317 3.7383 0.00000 318 3.7508 0.00000 319 3.7653 0.00000 320 3.7719 0.00000 321 3.7785 0.00000 322 3.8009 0.00000 323 3.8925 0.00000 324 3.9073 0.00000 325 3.9082 0.00000 326 3.9119 0.00000 327 3.9522 0.00000 328 3.9939 0.00000 329 4.0159 0.00000 330 4.0373 0.00000 331 4.0418 0.00000 332 4.0986 0.00000 333 4.1263 0.00000 334 4.1370 0.00000 335 4.1645 0.00000 336 4.1773 0.00000 337 4.1969 0.00000 338 4.2152 0.00000 339 4.2897 0.00000 340 4.3254 0.00000 341 4.3353 0.00000 342 4.3797 0.00000 343 4.3965 0.00000 344 4.4022 0.00000 345 4.4459 0.00000 346 4.4571 0.00000 347 4.4808 0.00000 348 4.5046 0.00000 349 4.5467 0.00000 350 4.5508 0.00000 351 4.5768 0.00000 352 4.6179 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1561 2.00000 2 -31.8053 2.00000 3 -31.6343 2.00000 4 -31.6336 2.00000 5 -31.4251 2.00000 6 -31.4248 2.00000 7 -31.3561 2.00000 8 -30.4904 2.00000 9 -27.7450 2.00000 10 -27.7331 2.00000 11 -27.1673 2.00000 12 -27.1598 2.00000 13 -26.4976 2.00000 14 -26.4975 2.00000 15 -26.2499 2.00000 16 -26.2495 2.00000 17 -24.5561 2.00000 18 -24.5514 2.00000 19 -24.1499 2.00000 20 -24.1221 2.00000 21 -24.0340 2.00000 22 -24.0282 2.00000 23 -23.8584 2.00000 24 -23.8545 2.00000 25 -23.7862 2.00000 26 -23.6922 2.00000 27 -23.6815 2.00000 28 -23.6229 2.00000 29 -23.5481 2.00000 30 -23.4760 2.00000 31 -23.4554 2.00000 32 -23.4401 2.00000 33 -23.4322 2.00000 34 -23.3850 2.00000 35 -23.3814 2.00000 36 -23.2259 2.00000 37 -23.2047 2.00000 38 -23.2046 2.00000 39 -23.1282 2.00000 40 -23.1231 2.00000 41 -22.9629 2.00000 42 -22.9460 2.00000 43 -22.9233 2.00000 44 -22.9134 2.00000 45 -22.8562 2.00000 46 -22.8376 2.00000 47 -22.5104 2.00000 48 -22.5088 2.00000 49 -22.4001 2.00000 50 -22.3998 2.00000 51 -22.1493 2.00000 52 -22.1489 2.00000 53 -22.0982 2.00000 54 -22.0955 2.00000 55 -21.9938 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----------------------------------------------------------------------------------- 8.07219 8.02780 3.90900 -0.018730 0.000000 -0.028104 4.53286 8.02780 6.45081 -0.030201 0.000000 0.003340 5.48539 13.28656 6.20556 -0.001984 -0.004954 0.023392 5.48539 2.76904 6.20556 -0.001984 0.004954 0.023392 1.54724 0.00000 8.29482 0.003476 0.000000 0.009834 3.07757 0.00000 3.53078 -0.026931 0.000000 -0.004448 3.08709 4.77244 4.51169 -0.007833 -0.000693 0.021636 3.08709 11.28316 4.51169 -0.007833 0.000693 0.021636 8.76907 11.85971 5.22151 0.018837 0.015721 0.009878 8.76907 4.19589 5.22151 0.018837 -0.015721 0.009878 1.87333 3.49289 1.58440 0.024865 0.027835 0.018813 1.87333 12.56271 1.58440 0.024865 -0.027835 0.018813 1.34537 8.02780 1.35647 0.058656 0.000000 0.082193 5.82650 0.00000 1.45002 0.008280 0.000000 -0.018755 6.57394 11.84710 9.14825 0.031666 -0.042635 -0.003780 6.57394 4.20850 9.14825 0.031666 0.042635 -0.003780 8.45055 13.24657 8.02131 -0.009022 -0.040324 0.010064 8.45055 2.80903 8.02131 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0.020341 1.67564 2.31829 4.23577 0.020506 0.029165 -0.032672 1.67564 13.73731 4.23577 0.020506 -0.029165 -0.032672 0.33661 2.34620 3.30647 0.038341 0.029776 -0.006969 0.33661 13.70940 3.30647 0.038341 -0.029776 -0.006969 4.73961 5.93219 1.05286 -0.014642 -0.073190 -0.010606 4.73961 10.12341 1.05286 -0.014642 0.073190 -0.010606 5.79768 6.74473 0.31185 0.002024 -0.015527 0.023519 5.79768 9.31087 0.31185 0.002024 0.015527 0.023519 1.36144 1.27958 0.52999 -0.005909 -0.019524 -0.032269 1.36144 14.77602 0.52999 -0.005909 0.019524 -0.032269 2.89897 1.65808 0.36998 0.041445 -0.017851 -0.024331 2.89897 14.39752 0.36998 0.041445 0.017851 -0.024331 7.63467 1.96306 4.05079 0.069375 0.021270 -0.018176 7.63467 14.09254 4.05079 0.069375 -0.021270 -0.018176 7.43029 3.13043 3.03341 -0.000048 0.007204 -0.031675 7.43029 12.92517 3.03341 -0.000048 -0.007204 -0.031675 5.48814 0.00000 5.51524 0.001480 0.000000 -0.015464 4.16433 0.00000 6.34496 -0.003968 0.000000 -0.019921 ----------------------------------------------------------------------------------- total drift: 0.058228 0.000000 0.104812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5465445171 eV energy without entropy= -676.5465445171 energy(sigma->0) = -676.54654452 d Force = 0.8452194E-02[ 0.579E-02, 0.111E-01] d Energy = 0.8366608E-02 0.856E-04 d Force = 0.1804256E+02[ 0.181E+02, 0.180E+02] d Ewald = 0.1804257E+02-0.806E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008367 1 .order -0.008452 -0.011119 -0.005785 (g-gl).g = 0.363E-01 g.g = 0.310E-01 gl.gl = 0.374E-01 g(Force) = 0.310E-01 g(Stress)= 0.000E+00 ortho = 0.558E-02 gamma = 0.97158 trial = 0.30550 opt step = 0.63683 (harmonic = 0.63683) maximal distance =0.01101428 next E = -676.549767 (d E = -0.01159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1972088E-03 (-0.2915866E+00) number of electron 560.0000075 magnetization augmentation part 34.7261269 magnetization free energy = -0.667241707025E+03 energy without entropy= -0.667241707025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6289978E-02 (-0.7276989E-02) number of electron 560.0000075 magnetization augmentation part 34.7272226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9500 0.9500 free energy = -0.667247997003E+03 energy without entropy= -0.667247997003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4450892E-03 (-0.1749211E-03) number of electron 560.0000075 magnetization augmentation part 34.7263176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.0268 1.7644 free energy = -0.667247551914E+03 energy without entropy= -0.667247551914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1012402E-03 (-0.1330668E-03) number of electron 560.0000075 magnetization augmentation part 34.7255230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 2.0833 0.9480 0.9480 free energy = -0.667247450674E+03 energy without entropy= -0.667247450674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1152865E-04 (-0.2323077E-04) number of electron 560.0000075 magnetization augmentation part 34.7255230 magnetization free energy = -0.667247439145E+03 energy without entropy= -0.667247439145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0875 2 -38.6274 3 -38.9032 4 -38.9032 5 -37.7436 6 -39.4331 7 -38.6621 8 -38.6621 9 -43.2406 10 -43.2406 11 -43.7521 12 -43.7521 13 -44.1034 14 -43.9647 15 -43.4596 16 -43.4596 17 -98.0819 18 -98.0819 19 -97.8833 20 -97.8833 21 -99.2527 22 -99.2527 23 -98.7908 24 -98.7908 25 -97.3706 26 -96.9937 27 -96.7051 28 -96.7051 29 -98.1501 30 -97.7566 31 -96.5578 32 -96.5578 33 -77.9022 34 -77.9022 35 -77.6737 36 -77.6737 37 -77.7474 38 -77.7474 39 -77.4561 40 -77.4561 41 -77.3833 42 -77.3833 43 -77.3590 44 -77.3590 45 -77.9524 46 -77.9524 47 -77.4426 48 -77.4426 49 -77.0036 50 -79.9846 51 -78.8788 52 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0.516E+02 0.000E+00 -.837E+02 0.556E-01 0.489E-11 -.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07225 8.02780 3.90568 -0.022738 0.000000 -0.025095 4.53286 8.02780 6.45195 -0.030877 0.000000 0.005454 5.48359 13.28769 6.20777 -0.000228 -0.006972 0.025831 5.48359 2.76791 6.20777 -0.000228 0.006972 0.025831 1.54741 0.00000 8.29594 0.001152 0.000000 0.008965 3.07377 0.00000 3.52871 -0.024092 0.000000 -0.005085 3.08784 4.77310 4.51214 -0.011716 -0.006200 0.025414 3.08784 11.28250 4.51214 -0.011716 0.006200 0.025414 8.76922 11.85907 5.22202 0.022066 0.020351 0.014195 8.76922 4.19653 5.22202 0.022066 -0.020351 0.014195 1.87415 3.49129 1.58089 0.017217 0.055053 0.043967 1.87415 12.56431 1.58089 0.017217 -0.055053 0.043967 1.34558 8.02780 1.35965 0.045968 0.000000 0.020577 5.82725 0.00000 1.44875 0.002620 0.000000 -0.012157 6.57267 11.84671 9.15015 0.039353 -0.031474 -0.006648 6.57267 4.20889 9.15015 0.039353 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0.027827 4.16432 0.00000 6.34324 0.025138 0.000000 -0.010011 ----------------------------------------------------------------------------------- total drift: 0.096202 0.000000 0.023017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5495406296 eV energy without entropy= -676.5495406296 energy(sigma->0) = -676.54954063 d Force = 0.3135706E-02[-0.276E-05, 0.627E-02] d Energy = 0.2996112E-02 0.140E-03 d Force = 0.1960991E+02[ 0.196E+02, 0.196E+02] d Ewald = 0.1960993E+02-0.116E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4374100E-02 (-0.2259142E+00) number of electron 560.0000086 magnetization augmentation part 34.7280407 magnetization free energy = -0.667251824774E+03 energy without entropy= -0.667251824774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4790562E-02 (-0.5401157E-02) number of electron 560.0000086 magnetization augmentation part 34.7289950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 0.8846 free energy = -0.667256615336E+03 energy without entropy= -0.667256615336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2869502E-03 (-0.1069650E-03) number of electron 560.0000086 magnetization augmentation part 34.7282123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3634 1.0795 1.6473 free energy = -0.667256328385E+03 energy without entropy= -0.667256328385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8987067E-04 (-0.8418836E-04) number of electron 560.0000086 magnetization augmentation part 34.7282123 magnetization free energy = -0.667256238515E+03 energy without entropy= -0.667256238515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0864 2 -38.6220 3 -38.8990 4 -38.8990 5 -37.7444 6 -39.4361 7 -38.6582 8 -38.6582 9 -43.2370 10 -43.2370 11 -43.7539 12 -43.7539 13 -44.0911 14 -43.9723 15 -43.4528 16 -43.4528 17 -98.0800 18 -98.0800 19 -97.8773 20 -97.8773 21 -99.2516 22 -99.2516 23 -98.7935 24 -98.7935 25 -97.3677 26 -96.9903 27 -96.7033 28 -96.7033 29 -98.1455 30 -97.7569 31 -96.5539 32 -96.5539 33 -77.8894 34 -77.8894 35 -77.6722 36 -77.6722 37 -77.7385 38 -77.7385 39 -77.4672 40 -77.4672 41 -77.3764 42 -77.3764 43 -77.3638 44 -77.3638 45 -77.9439 46 -77.9439 47 -77.4391 48 -77.4391 49 -77.0030 50 -79.9745 51 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0.654E-12 0.372E-13 0.128E-12 0.515E+02 0.000E+00 -.837E+02 0.363E-01 0.193E-11 0.283E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07205 8.02780 3.90260 -0.025935 0.000000 -0.019369 4.53251 8.02780 6.45296 -0.028682 0.000000 0.006973 5.48207 13.28856 6.20990 0.006156 -0.009049 0.024488 5.48207 2.76704 6.20990 0.006156 0.009049 0.024488 1.54756 0.00000 8.29698 0.000956 0.000000 0.006669 3.07031 0.00000 3.52691 -0.022229 0.000000 -0.005267 3.08835 4.77359 4.51280 -0.012504 -0.007017 0.025610 3.08835 11.28201 4.51280 -0.012504 0.007017 0.025610 8.76960 11.85876 5.22261 0.020703 0.023778 0.015260 8.76960 4.19684 5.22261 0.020703 -0.023778 0.015260 1.87503 3.49056 1.57843 0.004722 0.067671 0.059725 1.87503 12.56504 1.57843 0.004722 -0.067671 0.059725 1.34626 8.02780 1.36255 0.025195 0.000000 -0.025471 5.82791 0.00000 1.44755 0.004446 0.000000 0.003002 6.57204 11.84602 9.15167 0.034004 -0.017392 -0.012689 6.57204 4.20958 9.15167 0.034004 0.017392 -0.012689 8.44962 13.24436 8.02262 0.064888 0.048437 0.045511 8.44962 2.81124 8.02262 0.064888 -0.048437 0.045511 3.78875 10.90271 8.12674 -0.023826 -0.018244 0.020272 3.78875 5.15289 8.12674 -0.023826 0.018244 0.020272 0.19729 5.40650 2.20774 0.004365 -0.031293 -0.026432 0.19729 10.64910 2.20774 0.004365 0.031293 -0.026432 4.82778 2.75635 2.07023 -0.021459 0.047774 -0.016091 4.82778 13.29925 2.07023 -0.021459 -0.047774 -0.016091 1.47841 8.02780 5.24264 0.031875 0.000000 -0.014432 7.58505 8.02780 7.21124 -0.022814 0.000000 -0.002907 2.41328 14.12684 5.88177 -0.018906 0.000333 -0.027425 2.41328 1.92876 5.88177 -0.018906 -0.000333 -0.027425 6.68516 0.00000 3.66396 0.033730 0.000000 0.026067 0.25010 0.00000 1.62041 0.040020 0.000000 -0.015234 5.53780 6.23918 3.56198 -0.006539 0.035723 -0.009601 5.53780 9.81642 3.56198 -0.006539 -0.035723 -0.009601 4.66709 12.00925 8.74399 -0.056866 0.055247 -0.007474 4.66709 4.04635 8.74399 -0.056866 -0.055247 -0.007474 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0.000000 -0.060794 5.82907 0.00000 9.39328 -0.016171 0.000000 0.011952 4.41750 0.00000 10.03789 0.002427 0.000000 0.024246 1.67931 2.31991 4.23112 -0.000206 0.028573 -0.045330 1.67931 13.73569 4.23112 -0.000206 -0.028573 -0.045330 0.33477 2.35164 3.30757 0.042374 0.032810 -0.004759 0.33477 13.70396 3.30757 0.042374 -0.032810 -0.004759 4.73115 5.92411 1.04784 -0.028508 -0.063450 -0.026327 4.73115 10.13149 1.04784 -0.028508 0.063450 -0.026327 5.78995 6.74284 0.31812 -0.011296 -0.008530 0.012419 5.78995 9.31276 0.31812 -0.011296 0.008530 0.012419 1.36584 1.28133 0.52414 -0.036495 -0.044703 -0.027511 1.36584 14.77427 0.52414 -0.036495 0.044703 -0.027511 2.90164 1.66216 0.36910 0.052546 -0.022985 -0.034842 2.90164 14.39344 0.36910 0.052546 0.022985 -0.034842 7.64446 1.96156 4.04976 0.058047 0.004192 -0.015199 7.64446 14.09404 4.04976 0.058047 -0.004192 -0.015199 7.43506 3.12961 3.03261 0.025765 -0.012768 0.002675 7.43506 12.92599 3.03261 0.025765 0.012768 0.002675 5.48888 0.00000 5.51344 -0.004160 0.000000 0.027633 4.16459 0.00000 6.34168 0.020830 0.000000 -0.007622 ----------------------------------------------------------------------------------- total drift: 0.017922 0.000000 -0.014808 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5561856898 eV energy without entropy= -676.5561856898 energy(sigma->0) = -676.55618569 d Force = 0.6186725E-02[ 0.437E-02, 0.800E-02] d Energy = 0.6645060E-02-0.458E-03 d Force = 0.1615610E+02[ 0.162E+02, 0.161E+02] d Ewald = 0.1615611E+02-0.450E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006645 1 .order -0.006187 -0.008001 -0.004372 (g-gl).g = 0.373E-01 g.g = 0.346E-01 gl.gl = 0.310E-01 g(Force) = 0.346E-01 g(Stress)= 0.000E+00 ortho =-0.833E-05 gamma = 1.20516 trial = 0.23116 opt step = 0.35909 (harmonic = 0.50970) maximal distance =0.00834307 next E = -676.557473 (d E = -0.00793) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2266302E-02 (-0.6960540E-01) number of electron 560.0000092 magnetization augmentation part 34.7287574 magnetization free energy = -0.667258594688E+03 energy without entropy= -0.667258594688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1449456E-02 (-0.1680928E-02) number of electron 560.0000092 magnetization augmentation part 34.7293364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9074 0.9074 free energy = -0.667260044143E+03 energy without entropy= -0.667260044143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9603552E-04 (-0.3570189E-04) number of electron 560.0000092 magnetization augmentation part 34.7293364 magnetization free energy = -0.667259948108E+03 energy without entropy= -0.667259948108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0850 2 -38.6189 3 -38.8965 4 -38.8965 5 -37.7459 6 -39.4377 7 -38.6562 8 -38.6562 9 -43.2347 10 -43.2347 11 -43.7545 12 -43.7545 13 -44.0848 14 -43.9757 15 -43.4496 16 -43.4496 17 -98.0790 18 -98.0790 19 -97.8758 20 -97.8758 21 -99.2497 22 -99.2497 23 -98.7947 24 -98.7947 25 -97.3659 26 -96.9880 27 -96.7014 28 -96.7014 29 -98.1422 30 -97.7542 31 -96.5518 32 -96.5518 33 -77.8844 34 -77.8844 35 -77.6766 36 -77.6766 37 -77.7353 38 -77.7353 39 -77.4719 40 -77.4719 41 -77.3712 42 -77.3712 43 -77.3671 44 -77.3671 45 -77.9339 46 -77.9339 47 -77.4340 48 -77.4340 49 -77.0050 50 -79.9693 51 -78.8690 52 -78.8690 53 -77.0059 54 -77.0059 55 -78.8857 56 -78.8857 57 -78.8487 58 -78.8487 59 -79.2636 60 -78.5795 61 -78.5795 62 -78.6751 63 -78.6751 64 -78.7605 65 -78.7605 66 -78.9880 67 -78.9880 68 -78.7723 69 -78.7723 70 -78.2135 71 -78.2135 72 -78.9336 73 -78.9336 74 -78.2133 75 -78.2133 76 -80.0356 77 -76.7422 78 -79.3852 79 -79.3852 80 -78.2225 81 -78.2225 82 -79.4832 83 -79.4832 84 -79.3888 85 -79.3888 86 -78.4824 87 -41.0160 88 -41.0065 89 -42.6776 90 -43.9636 91 -41.7187 92 -41.7187 93 -42.2420 94 -42.2420 95 -40.8448 96 -40.8448 97 -40.9088 98 -40.9088 99 -42.5770 100 -42.5770 101 -41.6176 102 -41.6176 103 -42.3242 104 -42.3242 105 -41.6451 106 -41.6451 107 -42.4643 108 -42.7654 109 -42.6570 110 -44.1148 111 -40.7794 112 -40.7506 113 -41.9086 114 -41.9086 115 -43.0563 116 -43.0563 117 -41.9008 118 -41.9008 119 -42.3369 120 -42.3369 121 -42.6715 122 -42.6715 123 -42.9475 124 -42.9475 125 -42.8912 126 -42.8912 127 -42.3331 128 -42.3331 129 -42.4201 130 -42.2798 E-fermi : -3.0905 XC(G=0): -4.2152 alpha+bet : -3.3226 Fermi energy: -3.0904934879 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.1300 2.00000 151 -9.1060 2.00000 152 -9.0927 2.00000 153 -9.0440 2.00000 154 -8.9841 2.00000 155 -8.9123 2.00000 156 -8.9010 2.00000 157 -8.8100 2.00000 158 -8.7584 2.00000 159 -8.7192 2.00000 160 -8.5115 2.00000 161 -8.4810 2.00000 162 -8.3237 2.00000 163 -8.1887 2.00000 164 -8.1409 2.00000 165 -8.1242 2.00000 166 -7.8747 2.00000 167 -7.7793 2.00000 168 -7.7383 2.00000 169 -7.5713 2.00000 170 -7.5380 2.00000 171 -7.4853 2.00000 172 -7.4028 2.00000 173 -7.3624 2.00000 174 -7.3098 2.00000 175 -7.2759 2.00000 176 -7.2590 2.00000 177 -7.2535 2.00000 178 -7.2129 2.00000 179 -7.2042 2.00000 180 -7.1751 2.00000 181 -7.1437 2.00000 182 -7.1002 2.00000 183 -7.0619 2.00000 184 -6.9235 2.00000 185 -6.8885 2.00000 186 -6.8652 2.00000 187 -6.8358 2.00000 188 -6.8176 2.00000 189 -6.7293 2.00000 190 -6.7273 2.00000 191 -6.6438 2.00000 192 -6.6340 2.00000 193 -6.5646 2.00000 194 -6.5177 2.00000 195 -6.5112 2.00000 196 -6.4893 2.00000 197 -6.4831 2.00000 198 -6.4362 2.00000 199 -6.4223 2.00000 200 -6.3754 2.00000 201 -6.3678 2.00000 202 -6.3249 2.00000 203 -6.3135 2.00000 204 -6.2477 2.00000 205 -6.2467 2.00000 206 -6.1949 2.00000 207 -6.1859 2.00000 208 -6.1224 2.00000 209 -6.1005 2.00000 210 -6.0907 2.00000 211 -6.0732 2.00000 212 -5.9940 2.00000 213 -5.9860 2.00000 214 -5.9140 2.00000 215 -5.8588 2.00000 216 -5.8332 2.00000 217 -5.8292 2.00000 218 -5.8166 2.00000 219 -5.7636 2.00000 220 -5.7496 2.00000 221 -5.7246 2.00000 222 -5.6493 2.00000 223 -5.6191 2.00000 224 -5.5683 2.00000 225 -5.5425 2.00000 226 -5.5257 2.00000 227 -5.5246 2.00000 228 -5.4806 2.00000 229 -5.4755 2.00000 230 -5.4697 2.00000 231 -5.3792 2.00000 232 -5.3540 2.00000 233 -5.3501 2.00000 234 -5.3345 2.00000 235 -5.3296 2.00000 236 -5.2782 2.00000 237 -5.2723 2.00000 238 -5.2395 2.00000 239 -5.2325 2.00000 240 -5.1951 2.00000 241 -5.1610 2.00000 242 -5.1531 2.00000 243 -5.0857 2.00000 244 -5.0449 2.00000 245 -4.9286 2.00000 246 -4.8536 2.00000 247 -4.8439 2.00000 248 -4.8175 2.00000 249 -4.7888 2.00000 250 -4.7854 2.00000 251 -4.7109 2.00000 252 -4.6982 2.00000 253 -4.6672 2.00000 254 -4.6574 2.00000 255 -4.6284 2.00000 256 -4.5573 2.00000 257 -4.4720 2.00000 258 -4.4199 2.00000 259 -4.4187 2.00000 260 -4.3542 2.00000 261 -4.3446 2.00000 262 -4.3318 2.00000 263 -4.2697 2.00000 264 -4.2379 2.00000 265 -4.2011 2.00000 266 -4.1657 2.00000 267 -4.1419 2.00000 268 -4.1284 2.00000 269 -4.1128 2.00000 270 -4.0986 2.00000 271 -4.0850 2.00000 272 -4.0437 2.00000 273 -4.0038 2.00000 274 -3.8415 2.00000 275 -3.8003 2.00000 276 -3.7863 2.00000 277 -3.7344 2.00000 278 -3.6996 2.00000 279 -3.6570 2.00000 280 -3.4178 2.00000 281 0.3676 0.00000 282 0.8117 0.00000 283 1.1108 0.00000 284 1.5024 0.00000 285 1.5686 0.00000 286 1.7114 0.00000 287 1.8401 0.00000 288 1.9723 0.00000 289 2.0584 0.00000 290 2.2920 0.00000 291 2.3037 0.00000 292 2.4873 0.00000 293 2.5961 0.00000 294 2.7197 0.00000 295 2.8386 0.00000 296 2.8882 0.00000 297 2.9038 0.00000 298 2.9230 0.00000 299 3.0528 0.00000 300 3.0610 0.00000 301 3.0978 0.00000 302 3.1198 0.00000 303 3.1320 0.00000 304 3.1791 0.00000 305 3.2105 0.00000 306 3.2355 0.00000 307 3.3394 0.00000 308 3.3634 0.00000 309 3.4131 0.00000 310 3.4703 0.00000 311 3.4712 0.00000 312 3.5198 0.00000 313 3.5741 0.00000 314 3.6123 0.00000 315 3.6209 0.00000 316 3.6797 0.00000 317 3.7434 0.00000 318 3.7464 0.00000 319 3.7668 0.00000 320 3.7712 0.00000 321 3.7807 0.00000 322 3.8065 0.00000 323 3.8930 0.00000 324 3.9063 0.00000 325 3.9072 0.00000 326 3.9130 0.00000 327 3.9522 0.00000 328 3.9953 0.00000 329 4.0109 0.00000 330 4.0371 0.00000 331 4.0434 0.00000 332 4.0974 0.00000 333 4.1257 0.00000 334 4.1338 0.00000 335 4.1687 0.00000 336 4.1687 0.00000 337 4.1969 0.00000 338 4.2179 0.00000 339 4.2887 0.00000 340 4.3277 0.00000 341 4.3372 0.00000 342 4.3797 0.00000 343 4.3964 0.00000 344 4.4000 0.00000 345 4.4467 0.00000 346 4.4627 0.00000 347 4.4787 0.00000 348 4.5013 0.00000 349 4.5478 0.00000 350 4.5541 0.00000 351 4.5763 0.00000 352 4.6177 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1632 2.00000 2 -31.8063 2.00000 3 -31.6269 2.00000 4 -31.6262 2.00000 5 -31.4168 2.00000 6 -31.4165 2.00000 7 -31.3444 2.00000 8 -30.4833 2.00000 9 -27.7288 2.00000 10 -27.7167 2.00000 11 -27.1841 2.00000 12 -27.1766 2.00000 13 -26.4857 2.00000 14 -26.4856 2.00000 15 -26.2536 2.00000 16 -26.2532 2.00000 17 -24.5768 2.00000 18 -24.5155 2.00000 19 -24.1700 2.00000 20 -24.1416 2.00000 21 -24.0330 2.00000 22 -24.0279 2.00000 23 -23.8619 2.00000 24 -23.8416 2.00000 25 -23.8387 2.00000 26 -23.6769 2.00000 27 -23.6644 2.00000 28 -23.6169 2.00000 29 -23.5411 2.00000 30 -23.4800 2.00000 31 -23.4575 2.00000 32 -23.4236 2.00000 33 -23.4176 2.00000 34 -23.3717 2.00000 35 -23.3684 2.00000 36 -23.2176 2.00000 37 -23.1998 2.00000 38 -23.1994 2.00000 39 -23.1212 2.00000 40 -23.1158 2.00000 41 -22.9710 2.00000 42 -22.9595 2.00000 43 -22.9518 2.00000 44 -22.9273 2.00000 45 -22.8778 2.00000 46 -22.8546 2.00000 47 -22.5040 2.00000 48 -22.5026 2.00000 49 -22.3820 2.00000 50 -22.3815 2.00000 51 -22.1398 2.00000 52 -22.1398 2.00000 53 -22.0960 2.00000 54 -22.0939 2.00000 55 -21.9911 2.00000 56 -21.9839 2.00000 57 -21.9776 2.00000 58 -21.9747 2.00000 59 -21.6955 2.00000 60 -21.6918 2.00000 61 -21.6827 2.00000 62 -21.4209 2.00000 63 -17.7823 2.00000 64 -17.4442 2.00000 65 -16.9691 2.00000 66 -16.5529 2.00000 67 -16.5019 2.00000 68 -16.4278 2.00000 69 -16.3090 2.00000 70 -16.1831 2.00000 71 -15.7118 2.00000 72 -15.6059 2.00000 73 -15.6035 2.00000 74 -15.3384 2.00000 75 -15.3025 2.00000 76 -15.2404 2.00000 77 -15.1925 2.00000 78 -15.1860 2.00000 79 -15.1818 2.00000 80 -15.1722 2.00000 81 -15.1333 2.00000 82 -15.1106 2.00000 83 -15.0298 2.00000 84 -15.0235 2.00000 85 -14.9424 2.00000 86 -14.9375 2.00000 87 -14.8686 2.00000 88 -14.8579 2.00000 89 -14.8542 2.00000 90 -14.8307 2.00000 91 -14.8280 2.00000 92 -14.0707 2.00000 93 -14.0120 2.00000 94 -14.0070 2.00000 95 -13.4359 2.00000 96 -13.1667 2.00000 97 -13.0885 2.00000 98 -12.8822 2.00000 99 -12.5825 2.00000 100 -12.4982 2.00000 101 -12.2350 2.00000 102 -12.1997 2.00000 103 -12.1453 2.00000 104 -12.1145 2.00000 105 -11.9430 2.00000 106 -11.8837 2.00000 107 -11.8067 2.00000 108 -11.7996 2.00000 109 -11.7668 2.00000 110 -11.6309 2.00000 111 -11.6071 2.00000 112 -11.3852 2.00000 113 -11.3838 2.00000 114 -11.2734 2.00000 115 -11.2097 2.00000 116 -11.1832 2.00000 117 -11.1685 2.00000 118 -11.0587 2.00000 119 -11.0531 2.00000 120 -10.9103 2.00000 121 -10.8326 2.00000 122 -10.7664 2.00000 123 -10.7027 2.00000 124 -10.7018 2.00000 125 -10.5633 2.00000 126 -10.5501 2.00000 127 -10.4965 2.00000 128 -10.4314 2.00000 129 -10.2144 2.00000 130 -10.0713 2.00000 131 -9.9820 2.00000 132 -9.9656 2.00000 133 -9.9421 2.00000 134 -9.9222 2.00000 135 -9.8778 2.00000 136 -9.8658 2.00000 137 -9.8290 2.00000 138 -9.8201 2.00000 139 -9.6234 2.00000 140 -9.5952 2.00000 141 -9.5610 2.00000 142 -9.5576 2.00000 143 -9.5553 2.00000 144 -9.5160 2.00000 145 -9.5009 2.00000 146 -9.2959 2.00000 147 -9.2535 2.00000 148 -9.2302 2.00000 149 -9.1381 2.00000 150 -9.1190 2.00000 151 -9.0757 2.00000 152 -9.0160 2.00000 153 -9.0142 2.00000 154 -8.9568 2.00000 155 -8.9516 2.00000 156 -8.9284 2.00000 157 -8.8154 2.00000 158 -8.7489 2.00000 159 -8.6994 2.00000 160 -8.5015 2.00000 161 -8.4850 2.00000 162 -8.3221 2.00000 163 -8.1878 2.00000 164 -8.1329 2.00000 165 -8.1248 2.00000 166 -7.8528 2.00000 167 -7.7555 2.00000 168 -7.7479 2.00000 169 -7.6172 2.00000 170 -7.5143 2.00000 171 -7.4867 2.00000 172 -7.4015 2.00000 173 -7.3609 2.00000 174 -7.3123 2.00000 175 -7.3095 2.00000 176 -7.2911 2.00000 177 -7.2461 2.00000 178 -7.2004 2.00000 179 -7.1511 2.00000 180 -7.1254 2.00000 181 -7.0981 2.00000 182 -7.0778 2.00000 183 -7.0291 2.00000 184 -6.9557 2.00000 185 -6.8707 2.00000 186 -6.8539 2.00000 187 -6.8252 2.00000 188 -6.8170 2.00000 189 -6.7480 2.00000 190 -6.7466 2.00000 191 -6.6894 2.00000 192 -6.6467 2.00000 193 -6.5621 2.00000 194 -6.5455 2.00000 195 -6.5440 2.00000 196 -6.5042 2.00000 197 -6.4890 2.00000 198 -6.4653 2.00000 199 -6.4201 2.00000 200 -6.3940 2.00000 201 -6.3636 2.00000 202 -6.3105 2.00000 203 -6.2880 2.00000 204 -6.2604 2.00000 205 -6.2505 2.00000 206 -6.1925 2.00000 207 -6.1894 2.00000 208 -6.1148 2.00000 209 -6.1097 2.00000 210 -6.0378 2.00000 211 -6.0333 2.00000 212 -6.0098 2.00000 213 -5.9910 2.00000 214 -5.9417 2.00000 215 -5.9124 2.00000 216 -5.8664 2.00000 217 -5.8098 2.00000 218 -5.8075 2.00000 219 -5.7915 2.00000 220 -5.7556 2.00000 221 -5.7118 2.00000 222 -5.6902 2.00000 223 -5.6544 2.00000 224 -5.5730 2.00000 225 -5.5394 2.00000 226 -5.5206 2.00000 227 -5.5155 2.00000 228 -5.4926 2.00000 229 -5.4768 2.00000 230 -5.4590 2.00000 231 -5.3747 2.00000 232 -5.3545 2.00000 233 -5.3479 2.00000 234 -5.3383 2.00000 235 -5.3268 2.00000 236 -5.2682 2.00000 237 -5.2641 2.00000 238 -5.2425 2.00000 239 -5.2329 2.00000 240 -5.1902 2.00000 241 -5.1522 2.00000 242 -5.1516 2.00000 243 -5.0783 2.00000 244 -5.0522 2.00000 245 -4.9223 2.00000 246 -4.8564 2.00000 247 -4.8455 2.00000 248 -4.8143 2.00000 249 -4.7873 2.00000 250 -4.7685 2.00000 251 -4.7126 2.00000 252 -4.6977 2.00000 253 -4.6726 2.00000 254 -4.6545 2.00000 255 -4.6278 2.00000 256 -4.5719 2.00000 257 -4.4876 2.00000 258 -4.4274 2.00000 259 -4.4154 2.00000 260 -4.3536 2.00000 261 -4.3503 2.00000 262 -4.3267 2.00000 263 -4.2761 2.00000 264 -4.2298 2.00000 265 -4.1973 2.00000 266 -4.1682 2.00000 267 -4.1559 2.00000 268 -4.1534 2.00000 269 -4.1146 2.00000 270 -4.1048 2.00000 271 -4.0734 2.00000 272 -4.0154 2.00000 273 -3.9823 2.00000 274 -3.8406 2.00000 275 -3.8077 2.00000 276 -3.7921 2.00000 277 -3.7327 2.00000 278 -3.6876 2.00000 279 -3.6662 2.00000 280 -3.4200 2.00000 281 0.8140 0.00000 282 0.8611 0.00000 283 1.2962 0.00000 284 1.3393 0.00000 285 1.4553 0.00000 286 1.7468 0.00000 287 1.7935 0.00000 288 1.8293 0.00000 289 1.9605 0.00000 290 2.2390 0.00000 291 2.3000 0.00000 292 2.3749 0.00000 293 2.4988 0.00000 294 2.5195 0.00000 295 2.7906 0.00000 296 2.8407 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.050022 0.000000 -0.007308 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5587007229 eV energy without entropy= -676.5587007229 energy(sigma->0) = -676.55870072 d Force = 0.2219850E-02[ 0.202E-02, 0.242E-02] d Energy = 0.2515033E-02-0.295E-03 d Force = 0.8961586E+01[ 0.897E+01, 0.895E+01] d Ewald = 0.8961584E+01 0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4355558E-03 (-0.2746841E+00) number of electron 560.0000102 magnetization augmentation part 34.7308885 magnetization free energy = -0.667259608587E+03 energy without entropy= -0.667259608587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5517552E-02 (-0.6375419E-02) number of electron 560.0000102 magnetization augmentation part 34.7320421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 free energy = -0.667265126140E+03 energy without entropy= -0.667265126140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3442914E-03 (-0.1374250E-03) number of electron 560.0000102 magnetization augmentation part 34.7311670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 1.0798 1.6588 free energy = -0.667264781848E+03 energy without entropy= -0.667264781848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1170967E-03 (-0.9844248E-04) number of electron 560.0000102 magnetization augmentation part 34.7302643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 2.0528 0.9782 0.9782 free energy = -0.667264664752E+03 energy without entropy= -0.667264664752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4800015E-05 (-0.1818171E-04) number of electron 560.0000102 magnetization augmentation part 34.7302643 magnetization free energy = -0.667264669552E+03 energy without entropy= -0.667264669552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251899 Edisp (eV): -9.29636 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 98478.75751 97398.68284************ -0.00000 -0.00000 656.91600 Hartree107323.28376107090.15919-96643.22444 0.00000 -0.00000 393.39145 E(xc) -2504.35135 -2508.62657 -2506.73789 -0.00000 -0.00000 2.72588 Local ************************199358.39373 -0.00000 -0.00000 -988.50716 n-local -662.17660 -680.49748 -681.37503 -0.00000 -0.00000 -4.92940 augment 147.16672 165.69436 161.12374 -0.00000 0.00000 -3.02634 Kinetic 10072.81425 10363.57730 10266.19534 0.00001 -0.00001 -57.72147 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70672 -9.76695 -8.47640 0.00000 -0.00000 0.66039 ------------------------------------------------------------------------------------- Total -2.04631 6.18193 -3.03991 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-0.036729 0.031891 -0.067233 5.78405 6.74128 0.32306 -0.029601 -0.003353 0.003480 5.78405 9.31432 0.32306 -0.029601 0.003353 0.003480 1.36882 1.28215 0.51946 -0.040530 -0.037279 -0.032999 1.36882 14.77345 0.51946 -0.040530 0.037279 -0.032999 2.90436 1.66496 0.36815 0.023946 -0.009390 -0.049120 2.90436 14.39064 0.36815 0.023946 0.009390 -0.049120 7.65262 1.96078 4.04874 0.036764 -0.049731 -0.003689 7.65262 14.09482 4.04874 0.036764 0.049731 -0.003689 7.43875 3.12901 3.03173 0.058870 -0.037492 0.048134 7.43875 12.92659 3.03173 0.058870 0.037492 0.048134 5.48935 0.00000 5.51235 0.001531 0.000000 0.025696 4.16505 0.00000 6.33909 0.012008 0.000000 -0.005795 ----------------------------------------------------------------------------------- total drift: 0.064727 0.000000 0.113772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5610279722 eV energy without entropy= -676.5610279722 energy(sigma->0) = -676.56102797 d Force = 0.2366344E-02[ 0.693E-03, 0.404E-02] d Energy = 0.2327249E-02 0.391E-04 d Force = 0.1796686E+02[ 0.180E+02, 0.179E+02] d Ewald = 0.1796686E+02-0.625E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5272074E-02 (-0.3855057E+00) number of electron 560.0000109 magnetization augmentation part 34.7316239 magnetization free energy = -0.667269936826E+03 energy without entropy= -0.667269936826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8026716E-02 (-0.9043440E-02) number of electron 560.0000109 magnetization augmentation part 34.7342137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8378 0.8378 free energy = -0.667277963542E+03 energy without entropy= -0.667277963542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4660216E-03 (-0.1723872E-03) number of electron 560.0000109 magnetization augmentation part 34.7326841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 1.0433 1.8055 free energy = -0.667277497521E+03 energy without entropy= -0.667277497521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1756601E-03 (-0.1646481E-03) number of electron 560.0000109 magnetization augmentation part 34.7307950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.1034 0.9533 0.8899 free energy = -0.667277321860E+03 energy without entropy= -0.667277321860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6699869E-05 (-0.2993820E-04) number of electron 560.0000109 magnetization augmentation part 34.7307950 magnetization free energy = -0.667277328560E+03 energy without entropy= -0.667277328560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0760 2 -38.6022 3 -38.8857 4 -38.8857 5 -37.7524 6 -39.4360 7 -38.6418 8 -38.6418 9 -43.2285 10 -43.2285 11 -43.7517 12 -43.7517 13 -44.0499 14 -43.9845 15 -43.4383 16 -43.4383 17 -98.0788 18 -98.0788 19 -97.8714 20 -97.8714 21 -99.2403 22 -99.2403 23 -98.7996 24 -98.7996 25 -97.3540 26 -96.9721 27 -96.6926 28 -96.6926 29 -98.1298 30 -97.7593 31 -96.5364 32 -96.5364 33 -77.8791 34 -77.8791 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0.501E+00 0.293E-03 -.887E-13 0.747E-03 ----------------------------------------------------------------------------------------------- -.516E+02 0.856E-11 0.842E+02 -.924E-12 -.578E-12 0.298E-12 0.518E+02 0.000E+00 -.842E+02 0.380E-01 0.362E-11 0.460E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07098 8.02780 3.89368 -0.037021 0.000000 -0.011668 4.53107 8.02780 6.45594 -0.028622 0.000000 -0.001166 5.47792 13.29073 6.21636 0.008874 -0.016597 0.020903 5.47792 2.76487 6.21636 0.008874 0.016597 0.020903 1.54802 0.00000 8.29993 -0.003323 0.000000 -0.007044 3.06014 0.00000 3.52178 -0.013679 0.000000 -0.005218 3.08953 4.77485 4.51503 -0.020103 -0.011363 0.017835 3.08953 11.28075 4.51503 -0.020103 0.011363 0.017835 8.77090 11.85833 5.22449 0.009155 0.021954 0.002774 8.77090 4.19727 5.22449 0.009155 -0.021954 0.002774 1.87724 3.48990 1.57284 -0.031297 0.085323 0.093195 1.87724 12.56570 1.57284 -0.031297 -0.085323 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3.56416 -0.043608 0.000000 0.151621 3.83296 8.02780 2.54717 0.109441 0.000000 -0.029529 8.25165 0.00000 0.59122 0.021660 0.000000 -0.026400 7.39655 0.00000 -0.77827 -0.036670 0.000000 -0.027183 5.82694 0.00000 9.39448 -0.002241 0.000000 -0.017490 4.41595 0.00000 10.03997 0.003719 0.000000 0.022908 1.68395 2.32291 4.22355 -0.019734 0.019150 -0.043746 1.68395 13.73269 4.22355 -0.019734 -0.019150 -0.043746 0.33348 2.35967 3.30884 -0.001984 0.024404 -0.004672 0.33348 13.69593 3.30884 -0.001984 -0.024404 -0.004672 4.71922 5.91181 1.04026 -0.045093 -0.042239 -0.047646 4.71922 10.14379 1.04026 -0.045093 0.042239 -0.047646 5.77944 6.74013 0.32661 -0.025240 0.001357 0.003782 5.77944 9.31547 0.32661 -0.025240 -0.001357 0.003782 1.37034 1.28218 0.51565 -0.009953 0.001267 -0.044870 1.37034 14.77342 0.51565 -0.009953 -0.001267 -0.044870 2.90664 1.66680 0.36675 0.026481 -0.011415 -0.047657 2.90664 14.38880 0.36675 0.026481 0.011415 -0.047657 7.65894 1.95948 4.04797 0.046007 -0.014865 -0.012755 7.65894 14.09612 4.04797 0.046007 0.014865 -0.012755 7.44223 3.12803 3.03182 0.051565 -0.029969 0.029469 7.44223 12.92757 3.03182 0.051565 0.029969 0.029469 5.48971 0.00000 5.51196 0.015795 0.000000 -0.020993 4.16554 0.00000 6.33717 -0.022817 0.000000 -0.011151 ----------------------------------------------------------------------------------- total drift: 0.170255 0.000000 0.076726 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5714194424 eV energy without entropy= -676.5714194424 energy(sigma->0) = -676.57141944 d Force = 0.1036428E-01[ 0.810E-02, 0.126E-01] d Energy = 0.1039147E-01-0.272E-04 d Force = 0.1884530E+02[ 0.189E+02, 0.188E+02] d Ewald = 0.1884530E+02-0.946E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010391 1 .order -0.010364 -0.012629 -0.008100 (g-gl).g = 0.306E-01 g.g = 0.386E-01 gl.gl = 0.346E-01 g(Force) = 0.386E-01 g(Stress)= 0.000E+00 ortho = 0.271E-02 gamma = 0.88291 trial = 0.30792 opt step = 0.85863 (harmonic = 0.85863) maximal distance =0.01946192 next E = -676.578635 (d E = -0.01761) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1304306E-01 (-0.1233108E+01) number of electron 560.0000108 magnetization augmentation part 34.7333752 magnetization free energy = -0.667264278804E+03 energy without entropy= -0.667264278804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2581780E-01 (-0.2907488E-01) number of electron 560.0000108 magnetization augmentation part 34.7387175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 0.8313 free energy = -0.667290096603E+03 energy without entropy= -0.667290096603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1489611E-02 (-0.5730076E-03) number of electron 560.0000108 magnetization augmentation part 34.7353522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 1.0459 1.7754 free energy = -0.667288606992E+03 energy without entropy= -0.667288606992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6506847E-03 (-0.5425507E-03) number of electron 560.0000108 magnetization augmentation part 34.7315656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.0996 0.9637 0.8571 free energy = -0.667287956307E+03 energy without entropy= -0.667287956307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2181616E-05 (-0.9813239E-04) number of electron 560.0000108 magnetization augmentation part 34.7315656 magnetization free energy = -0.667287954125E+03 energy without entropy= -0.667287954125E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0679 2 -38.5926 3 -38.8808 4 -38.8808 5 -37.7499 6 -39.4217 7 -38.6275 8 -38.6275 9 -43.2306 10 -43.2306 11 -43.7433 12 -43.7433 13 -44.0240 14 -43.9787 15 -43.4410 16 -43.4410 17 -98.0816 18 -98.0816 19 -97.8806 20 -97.8806 21 -99.2293 22 -99.2293 23 -98.8009 24 -98.8009 25 -97.3413 26 -96.9560 27 -96.6795 28 -96.6795 29 -98.1179 30 -97.7646 31 -96.5223 32 -96.5223 33 -77.8995 34 -77.8995 35 -77.6658 36 -77.6658 37 -77.7354 38 -77.7354 39 -77.4822 40 -77.4822 41 -77.3900 42 -77.3900 43 -77.3560 44 -77.3560 45 -77.9401 46 -77.9401 47 -77.4226 48 -77.4226 49 -77.0091 50 -79.9450 51 -78.8588 52 -78.8588 53 -77.0004 54 -77.0004 55 -78.8861 56 -78.8861 57 -78.8469 58 -78.8469 59 -79.3022 60 -78.6026 61 -78.6026 62 -78.6633 63 -78.6633 64 -78.7488 65 -78.7488 66 -78.9638 67 -78.9638 68 -78.7735 69 -78.7735 70 -78.2329 71 -78.2329 72 -78.9159 73 -78.9159 74 -78.1811 75 -78.1811 76 -80.0449 77 -76.7500 78 -79.3599 79 -79.3599 80 -78.2423 81 -78.2423 82 -79.4680 83 -79.4680 84 -79.3895 85 -79.3895 86 -78.4826 87 -41.0424 88 -41.0131 89 -42.6385 90 -44.0118 91 -41.7175 92 -41.7175 93 -42.2443 94 -42.2443 95 -40.7715 96 -40.7715 97 -40.9439 98 -40.9439 99 -42.6271 100 -42.6271 101 -41.5976 102 -41.5976 103 -42.3461 104 -42.3461 105 -41.6291 106 -41.6291 107 -42.5242 108 -42.7930 109 -42.6490 110 -44.1130 111 -40.8031 112 -40.7634 113 -41.9191 114 -41.9191 115 -43.0125 116 -43.0125 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0.507E+00 0.872E-03 -.467E-13 0.155E-02 ----------------------------------------------------------------------------------------------- -.521E+02 0.457E-10 0.855E+02 0.114E-12 0.105E-13 -.248E-11 0.521E+02 0.000E+00 -.856E+02 0.667E-01 -.163E-11 0.120E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.06966 8.02780 3.88686 -0.039815 0.000000 0.003452 4.52953 8.02780 6.45825 -0.027435 0.000000 -0.006114 5.47503 13.29202 6.22154 0.008615 -0.010847 0.015417 5.47503 2.76358 6.22154 0.008615 0.010847 0.015417 1.54839 0.00000 8.30211 -0.003661 0.000000 -0.015807 3.05225 0.00000 3.51796 -0.004236 0.000000 -0.003950 3.09016 4.77564 4.51707 -0.023960 -0.015676 0.006002 3.09016 11.27996 4.51707 -0.023960 0.015676 0.006002 8.77211 11.85847 5.22608 0.004628 0.005352 -0.015457 8.77211 4.19713 5.22608 0.004628 -0.005352 -0.015457 1.87858 3.49090 1.57013 -0.050685 0.064363 0.096561 1.87858 12.56470 1.57013 -0.050685 -0.064363 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14.09843 4.04658 0.065156 -0.045837 -0.029299 7.44846 3.12627 3.03198 0.040875 -0.016703 -0.002839 7.44846 12.92933 3.03198 0.040875 0.016703 -0.002839 5.49035 0.00000 5.51126 0.044685 0.000000 -0.105700 4.16644 0.00000 6.33374 -0.083527 0.000000 -0.020723 ----------------------------------------------------------------------------------- total drift: 0.012498 0.000000 -0.008664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5779898394 eV energy without entropy= -676.5779898394 energy(sigma->0) = -676.57798984 d Force = 0.6751309E-02[-0.984E-03, 0.145E-01] d Energy = 0.6570397E-02 0.181E-03 d Force = 0.3387556E+02[ 0.340E+02, 0.338E+02] d Ewald = 0.3387556E+02-0.582E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3659493E-02 (-0.2046207E+00) number of electron 560.0000103 magnetization augmentation part 34.7319983 magnetization free energy = -0.667291615800E+03 energy without entropy= -0.667291615800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4387230E-02 (-0.4904462E-02) number of electron 560.0000104 magnetization augmentation part 34.7344523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8598 0.8598 free energy = -0.667296003031E+03 energy without entropy= -0.667296003031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2042492E-03 (-0.9232841E-04) number of electron 560.0000104 magnetization augmentation part 34.7335045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 1.0538 1.7624 free energy = -0.667295798781E+03 energy without entropy= -0.667295798781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4663514E-04 (-0.8455888E-04) number of electron 560.0000104 magnetization augmentation part 34.7335045 magnetization free energy = -0.667295752146E+03 energy without entropy= -0.667295752146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0652 2 -38.5901 3 -38.8799 4 -38.8799 5 -37.7496 6 -39.4149 7 -38.6241 8 -38.6241 9 -43.2307 10 -43.2307 11 -43.7357 12 -43.7357 13 -44.0164 14 -43.9746 15 -43.4406 16 -43.4406 17 -98.0830 18 -98.0830 19 -97.8799 20 -97.8799 21 -99.2274 22 -99.2274 23 -98.8002 24 -98.8002 25 -97.3419 26 -96.9541 27 -96.6747 28 -96.6747 29 -98.1130 30 -97.7580 31 -96.5176 32 -96.5176 33 -77.8962 34 -77.8962 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0.512E+00 0.687E-03 0.296E-14 0.752E-03 ----------------------------------------------------------------------------------------------- -.527E+02 0.117E-09 0.863E+02 0.142E-12 -.979E-13 -.318E-11 0.526E+02 0.000E+00 -.865E+02 0.808E-01 -.751E-11 0.127E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.06887 8.02780 3.88409 -0.038306 0.000000 0.009055 4.52873 8.02780 6.45916 -0.025226 0.000000 -0.004324 5.47390 13.29249 6.22376 0.006971 -0.009579 0.014212 5.47390 2.76311 6.22376 0.006971 0.009579 0.014212 1.54852 0.00000 8.30291 -0.004484 0.000000 -0.017147 3.04899 0.00000 3.51637 -0.004169 0.000000 -0.006261 3.09027 4.77587 4.51794 -0.025251 -0.016401 0.001722 3.09027 11.27973 4.51794 -0.025251 0.016401 0.001722 8.77263 11.85856 5.22664 0.006096 0.003278 -0.023510 8.77263 4.19704 5.22664 0.006096 -0.003278 -0.023510 1.87882 3.49171 1.56962 -0.054204 0.047891 0.088590 1.87882 12.56389 1.56962 -0.054204 -0.047891 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3.56926 -0.010938 0.000000 0.146413 3.82210 8.02780 2.53376 0.051361 0.000000 0.026028 8.25106 0.00000 0.58012 -0.023796 0.000000 -0.058548 7.38861 0.00000 -0.78819 -0.027409 0.000000 -0.006333 5.82460 0.00000 9.39541 0.007246 0.000000 -0.034418 4.41459 0.00000 10.04282 -0.013333 0.000000 0.017626 1.68826 2.32667 4.21426 -0.012686 0.000844 -0.009549 1.68826 13.72893 4.21426 -0.012686 -0.000844 -0.009549 0.33199 2.36871 3.31005 0.042110 0.037039 -0.010878 0.33199 13.68689 3.31005 0.042110 -0.037039 -0.010878 4.70559 5.89790 1.03072 -0.056897 -0.057084 -0.014344 4.70559 10.15770 1.03072 -0.056897 0.057084 -0.014344 5.76770 6.73730 0.33559 -0.004439 0.012407 0.007576 5.76770 9.31830 0.33559 -0.004439 -0.012407 0.007576 1.37444 1.28269 0.50563 0.048409 0.066304 -0.061143 1.37444 14.77291 0.50563 0.048409 -0.066304 -0.061143 2.91259 1.67134 0.36294 0.028964 -0.016447 -0.041322 2.91259 14.38426 0.36294 0.028964 0.016447 -0.041322 7.67529 1.95651 4.04582 0.064221 0.046557 -0.028029 7.67529 14.09909 4.04582 0.064221 -0.046557 -0.028029 7.45127 3.12544 3.03203 0.038942 -0.012769 -0.010575 7.45127 12.93016 3.03203 0.038942 0.012769 -0.010575 5.49089 0.00000 5.51031 0.041176 0.000000 -0.097544 4.16628 0.00000 6.33220 -0.079084 0.000000 -0.020397 ----------------------------------------------------------------------------------- total drift: -0.042131 0.000000 -0.119620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5846238525 eV energy without entropy= -676.5846238525 energy(sigma->0) = -676.58462385 d Force = 0.6223578E-02[ 0.480E-02, 0.765E-02] d Energy = 0.6634013E-02-0.410E-03 d Force = 0.1320500E+02[ 0.132E+02, 0.132E+02] d Ewald = 0.1320500E+02-0.376E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006634 1 .order -0.006224 -0.007650 -0.004798 (g-gl).g = 0.676E-01 g.g = 0.624E-01 gl.gl = 0.386E-01 g(Force) = 0.624E-01 g(Stress)= 0.000E+00 ortho =-0.179E-02 gamma = 1.75071 trial = 0.12905 opt step = 0.21748 (harmonic = 0.34615) maximal distance =0.00890769 next E = -676.586400 (d E = -0.00841) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2398313E-02 (-0.9673961E-01) number of electron 560.0000098 magnetization augmentation part 34.7318691 magnetization free energy = -0.667298197095E+03 energy without entropy= -0.667298197095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2014111E-02 (-0.2296807E-02) number of electron 560.0000098 magnetization augmentation part 34.7334917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8679 0.8679 free energy = -0.667300211206E+03 energy without entropy= -0.667300211206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1018618E-03 (-0.4628028E-04) number of electron 560.0000098 magnetization augmentation part 34.7328805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 1.0543 1.7421 free energy = -0.667300109344E+03 energy without entropy= -0.667300109344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2004657E-04 (-0.4333746E-04) number of electron 560.0000098 magnetization augmentation part 34.7328805 magnetization free energy = -0.667300089297E+03 energy without entropy= -0.667300089297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0645 2 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-0.057898 0.058470 -0.010482 5.76531 6.73676 0.33739 0.002082 0.014488 0.009667 5.76531 9.31884 0.33739 0.002082 -0.014488 0.009667 1.37541 1.28300 0.50344 0.049212 0.064301 -0.058845 1.37541 14.77260 0.50344 0.049212 -0.064301 -0.058845 2.91389 1.67219 0.36204 0.025578 -0.017051 -0.039847 2.91389 14.38341 0.36204 0.025578 0.017051 -0.039847 7.67874 1.95606 4.04531 0.064134 0.046280 -0.028083 7.67874 14.09954 4.04531 0.064134 -0.046280 -0.028083 7.45320 3.12487 3.03207 0.036900 -0.010016 -0.017822 7.45320 12.93073 3.03207 0.036900 0.010016 -0.017822 5.49126 0.00000 5.50967 0.038987 0.000000 -0.093046 4.16617 0.00000 6.33115 -0.075901 0.000000 -0.020988 ----------------------------------------------------------------------------------- total drift: -0.061890 0.000000 -0.118984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5881619438 eV energy without entropy= -676.5881619438 energy(sigma->0) = -676.58816194 d Force = 0.2951541E-02[ 0.262E-02, 0.329E-02] d Energy = 0.3538091E-02-0.587E-03 d Force = 0.9072083E+01[ 0.908E+01, 0.906E+01] d Ewald = 0.9072085E+01-0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1562720E-02 (-0.3853295E+00) number of electron 560.0000084 magnetization augmentation part 34.7308921 magnetization free energy = -0.667298546624E+03 energy without entropy= -0.667298546624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8053590E-02 (-0.9072651E-02) number of electron 560.0000084 magnetization augmentation part 34.7339401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8515 0.8515 free energy = -0.667306600215E+03 energy without entropy= -0.667306600215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4225016E-03 (-0.1757695E-03) number of electron 560.0000084 magnetization augmentation part 34.7325012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 1.0682 1.7086 free energy = -0.667306177713E+03 energy without entropy= -0.667306177713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1443453E-03 (-0.1593313E-03) number of electron 560.0000084 magnetization augmentation part 34.7305647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.9780 1.0238 0.8583 free energy = -0.667306033368E+03 energy without entropy= -0.667306033368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1664448E-06 (-0.2822692E-04) number of electron 560.0000084 magnetization augmentation part 34.7305647 magnetization free energy = -0.667306033201E+03 energy without entropy= -0.667306033201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0647 2 -38.5881 3 -38.8792 4 -38.8792 5 -37.7500 6 -39.4034 7 -38.6210 8 -38.6210 9 -43.2326 10 -43.2326 11 -43.7200 12 -43.7200 13 -44.0067 14 -43.9645 15 -43.4385 16 -43.4385 17 -98.0860 18 -98.0860 19 -97.8805 20 -97.8805 21 -99.2251 22 -99.2251 23 -98.7992 24 -98.7992 25 -97.3462 26 -96.9518 27 -96.6671 28 -96.6671 29 -98.1028 30 -97.7455 31 -96.5095 32 -96.5095 33 -77.8920 34 -77.8920 35 -77.6699 36 -77.6699 37 -77.7428 38 -77.7428 39 -77.4701 40 -77.4701 41 -77.3879 42 -77.3879 43 -77.3447 44 -77.3447 45 -77.9552 46 -77.9552 47 -77.4435 48 -77.4435 49 -77.0203 50 -79.9610 51 -78.8565 52 -78.8565 53 -76.9986 54 -76.9986 55 -78.8855 56 -78.8855 57 -78.8528 58 -78.8528 59 -79.2963 60 -78.6036 61 -78.6036 62 -78.6446 63 -78.6446 64 -78.7487 65 -78.7487 66 -78.9766 67 -78.9766 68 -78.7481 69 -78.7481 70 -78.2318 71 -78.2318 72 -78.9091 73 -78.9091 74 -78.1902 75 -78.1902 76 -80.0371 77 -76.7497 78 -79.3476 79 -79.3476 80 -78.2538 81 -78.2538 82 -79.4468 83 -79.4468 84 -79.4018 85 -79.4018 86 -78.4772 87 -41.0459 88 -41.0235 89 -42.6907 90 -43.9725 91 -41.7089 92 -41.7089 93 -42.2382 94 -42.2382 95 -40.8005 96 -40.8005 97 -40.8891 98 -40.8891 99 -42.5871 100 -42.5871 101 -41.6131 102 -41.6131 103 -42.3427 104 -42.3427 105 -41.6324 106 -41.6324 107 -42.4823 108 -42.7820 109 -42.6287 110 -44.1081 111 -40.7978 112 -40.7601 113 -41.9274 114 -41.9274 115 -42.9762 116 -42.9762 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4.04428 0.063522 0.045015 -0.028990 7.68566 14.10045 4.04428 0.063522 -0.045015 -0.028990 7.45705 3.12374 3.03214 0.033297 -0.005087 -0.032570 7.45705 12.93186 3.03214 0.033297 0.005087 -0.032570 5.49200 0.00000 5.50837 0.034039 0.000000 -0.084438 4.16596 0.00000 6.32904 -0.069793 0.000000 -0.022497 ----------------------------------------------------------------------------------- total drift: -0.024355 0.000000 -0.036432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5925040952 eV energy without entropy= -676.5925040952 energy(sigma->0) = -676.59250410 d Force = 0.4016516E-02[ 0.280E-02, 0.523E-02] d Energy = 0.4342151E-02-0.326E-03 d Force = 0.1820300E+02[ 0.182E+02, 0.182E+02] d Ewald = 0.1820301E+02-0.624E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2910145E-01 (-0.1536858E+01) number of electron 560.0000045 magnetization augmentation part 34.7286988 magnetization free energy = -0.667276931922E+03 energy without entropy= -0.667276931922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3260347E-01 (-0.3642268E-01) number of electron 560.0000045 magnetization augmentation part 34.7353159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 0.8432 free energy = -0.667309535391E+03 energy without entropy= -0.667309535391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1699306E-02 (-0.6911973E-03) number of electron 560.0000045 magnetization augmentation part 34.7315938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 1.0709 1.6979 free energy = -0.667307836085E+03 energy without entropy= -0.667307836085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6512572E-03 (-0.6185853E-03) number of electron 560.0000045 magnetization augmentation part 34.7272094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.9661 1.0415 0.8524 free energy = -0.667307184828E+03 energy without entropy= -0.667307184828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9395495E-05 (-0.1089635E-03) number of electron 560.0000045 magnetization augmentation part 34.7283972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.4126 1.0440 1.0440 0.8101 free energy = -0.667307175433E+03 energy without entropy= -0.667307175433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1427533E-04 (-0.3202865E-04) number of electron 560.0000045 magnetization augmentation part 34.7283972 magnetization free energy = -0.667307189708E+03 energy without entropy= -0.667307189708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0658 2 -38.5865 3 -38.8784 4 -38.8784 5 -37.7510 6 -39.3890 7 -38.6180 8 -38.6180 9 -43.2361 10 -43.2361 11 -43.6999 12 -43.6999 13 -43.9953 14 -43.9515 15 -43.4354 16 -43.4354 17 -98.0900 18 -98.0900 19 -97.8819 20 -97.8819 21 -99.2233 22 -99.2233 23 -98.7987 24 -98.7987 25 -97.3533 26 -96.9496 27 -96.6576 28 -96.6576 29 -98.0896 30 -97.7299 31 -96.4996 32 -96.4996 33 -77.8865 34 -77.8865 35 -77.6747 36 -77.6747 37 -77.7491 38 -77.7491 39 -77.4587 40 -77.4587 41 -77.3891 42 -77.3891 43 -77.3336 44 -77.3336 45 -77.9676 46 -77.9676 47 -77.4606 48 -77.4606 49 -77.0312 50 -79.9778 51 -78.8558 52 -78.8558 53 -76.9967 54 -76.9967 55 -78.8856 56 -78.8856 57 -78.8604 58 -78.8604 59 -79.2920 60 -78.6046 61 -78.6046 62 -78.6302 63 -78.6302 64 -78.7514 65 -78.7514 66 -78.9901 67 -78.9901 68 -78.7234 69 -78.7234 70 -78.2315 71 -78.2315 72 -78.9049 73 -78.9049 74 -78.1990 75 -78.1990 76 -80.0290 77 -76.7479 78 -79.3385 79 -79.3385 80 -78.2617 81 -78.2617 82 -79.4277 83 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0.00000 314 3.6043 0.00000 315 3.6247 0.00000 316 3.6886 0.00000 317 3.7359 0.00000 318 3.7385 0.00000 319 3.7688 0.00000 320 3.7746 0.00000 321 3.7965 0.00000 322 3.8282 0.00000 323 3.8753 0.00000 324 3.9104 0.00000 325 3.9208 0.00000 326 3.9247 0.00000 327 3.9629 0.00000 328 4.0124 0.00000 329 4.0397 0.00000 330 4.0404 0.00000 331 4.0497 0.00000 332 4.1155 0.00000 333 4.1315 0.00000 334 4.1542 0.00000 335 4.1666 0.00000 336 4.1841 0.00000 337 4.1853 0.00000 338 4.2472 0.00000 339 4.2843 0.00000 340 4.3447 0.00000 341 4.3481 0.00000 342 4.3924 0.00000 343 4.3982 0.00000 344 4.4179 0.00000 345 4.4427 0.00000 346 4.4672 0.00000 347 4.4809 0.00000 348 4.4996 0.00000 349 4.5374 0.00000 350 4.5420 0.00000 351 4.5731 0.00000 352 4.6247 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1145 2.00000 2 -31.7868 2.00000 3 -31.6095 2.00000 4 -31.6087 2.00000 5 -31.3805 2.00000 6 -31.3802 2.00000 7 -31.3122 2.00000 8 -30.4877 2.00000 9 -27.7482 2.00000 10 -27.7360 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5904422682 eV energy without entropy= -676.5904422682 energy(sigma->0) = -676.59044227 d Force =-0.2317231E-02[-0.102E-01, 0.560E-02] d Energy =-0.2061827E-02-0.255E-03 d Force = 0.3664090E+02[ 0.368E+02, 0.365E+02] d Ewald = 0.3664100E+02-0.101E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1139036E-01 (-0.6415283E+00) number of electron 560.0000071 magnetization augmentation part 34.7319885 magnetization free energy = -0.667295785068E+03 energy without entropy= -0.667295785068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1325173E-01 (-0.1475849E-01) number of electron 560.0000071 magnetization augmentation part 34.7294079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8439 0.8439 free energy = -0.667309036798E+03 energy without entropy= -0.667309036798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6909438E-03 (-0.2789085E-03) number of electron 560.0000071 magnetization augmentation part 34.7299498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 1.0733 1.7028 free energy = -0.667308345855E+03 energy without entropy= -0.667308345855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2385654E-03 (-0.2536716E-03) number of electron 560.0000071 magnetization augmentation part 34.7317226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.9624 1.0492 0.8265 free energy = -0.667308107289E+03 energy without entropy= -0.667308107289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5162765E-05 (-0.4567695E-04) number of electron 560.0000071 magnetization augmentation part 34.7317226 magnetization free energy = -0.667308112452E+03 energy without entropy= -0.667308112452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0648 2 -38.5862 3 -38.8791 4 -38.8791 5 -37.7493 6 -39.3931 7 -38.6187 8 -38.6187 9 -43.2345 10 -43.2345 11 -43.7087 12 -43.7087 13 -44.0023 14 -43.9564 15 -43.4358 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0.057136 -0.051450 1.37869 14.77154 0.49594 0.050703 -0.057136 -0.051450 2.91829 1.67512 0.35899 0.011790 -0.018912 -0.034567 2.91829 14.38048 0.35899 0.011790 0.018912 -0.034567 7.69055 1.95451 4.04355 0.064151 0.044643 -0.029139 7.69055 14.10109 4.04355 0.064151 -0.044643 -0.029139 7.45978 3.12294 3.03218 0.032429 -0.001889 -0.040510 7.45978 12.93266 3.03218 0.032429 0.001889 -0.040510 5.49253 0.00000 5.50746 0.030951 0.000000 -0.078139 4.16581 0.00000 6.32755 -0.065913 0.000000 -0.022982 ----------------------------------------------------------------------------------- total drift: -0.043033 0.000000 -0.107966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5934472698 eV energy without entropy= -676.5934472698 energy(sigma->0) = -676.59344727 d Force = 0.3423675E-02[ 0.231E-03, 0.662E-02] d Energy = 0.3005002E-02 0.419E-03 d Force =-0.2371637E+02[-0.237E+02,-0.238E+02] d Ewald =-0.2371641E+02 0.305E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6254926E-02 (-0.1712699E+00) number of electron 560.0000055 magnetization augmentation part 34.7338417 magnetization free energy = -0.667314362215E+03 energy without entropy= -0.667314362215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3621541E-02 (-0.4087637E-02) number of electron 560.0000055 magnetization augmentation part 34.7338314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8831 0.8831 free energy = -0.667317983756E+03 energy without entropy= -0.667317983756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2508280E-03 (-0.8413810E-04) number of electron 560.0000055 magnetization augmentation part 34.7334674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 1.0651 1.7719 free energy = -0.667317732928E+03 energy without entropy= -0.667317732928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8248125E-04 (-0.7301200E-04) number of electron 560.0000055 magnetization augmentation part 34.7334674 magnetization free energy = -0.667317650447E+03 energy without entropy= -0.667317650447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0618 2 -38.5844 3 -38.8733 4 -38.8733 5 -37.7532 6 -39.3935 7 -38.6175 8 -38.6175 9 -43.2280 10 -43.2280 11 -43.7067 12 -43.7067 13 -44.0000 14 -43.9603 15 -43.4344 16 -43.4344 17 -98.0856 18 -98.0856 19 -97.8727 20 -97.8727 21 -99.2287 22 -99.2287 23 -98.7950 24 -98.7950 25 -97.3491 26 -96.9500 27 -96.6618 28 -96.6618 29 -98.0922 30 -97.7263 31 -96.5002 32 -96.5002 33 -77.8751 34 -77.8751 35 -77.6717 36 -77.6717 37 -77.7360 38 -77.7360 39 -77.4753 40 -77.4753 41 -77.3887 42 -77.3887 43 -77.3423 44 -77.3423 45 -77.9520 46 -77.9520 47 -77.4466 48 -77.4466 49 -77.0273 50 -79.9725 51 -78.8502 52 -78.8502 53 -77.0011 54 -77.0011 55 -78.8846 56 -78.8846 57 -78.8559 58 -78.8559 59 -79.2866 60 -78.5972 61 -78.5972 62 -78.6451 63 -78.6451 64 -78.7516 65 -78.7516 66 -78.9811 67 -78.9811 68 -78.7481 69 -78.7481 70 -78.2261 71 -78.2261 72 -78.9072 73 -78.9072 74 -78.1873 75 -78.1873 76 -80.0324 77 -76.7469 78 -79.3398 79 -79.3398 80 -78.2596 81 -78.2596 82 -79.4366 83 -79.4366 84 -79.4037 85 -79.4037 86 -78.4694 87 -41.0483 88 -41.0232 89 -42.7096 90 -43.9835 91 -41.6929 92 -41.6929 93 -42.2248 94 -42.2248 95 -40.8242 96 -40.8242 97 -40.8920 98 -40.8920 99 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0.037099 -0.013122 0.024217 8.02578 2.85453 3.81452 0.026673 0.004123 0.048083 8.02578 13.20107 3.81452 0.026673 -0.004123 0.048083 5.14073 0.00000 6.42320 -0.007550 0.000000 -0.023781 1.24880 8.02780 9.57071 -0.061287 0.000000 -0.008128 0.03339 8.02780 8.60677 0.024704 0.000000 -0.020697 3.47931 8.02780 -0.04456 0.045393 0.000000 0.056240 2.39314 8.02780 -1.18975 -0.082952 0.000000 0.037236 6.55539 10.44537 5.05971 0.014866 -0.013426 0.001565 6.55539 5.61023 5.05971 0.014866 0.013426 0.001565 7.33317 9.99611 6.39151 -0.013999 -0.000578 -0.014392 7.33317 6.05949 6.39151 -0.013999 0.000578 -0.014392 3.56122 13.46684 9.40954 -0.016998 -0.024487 0.011693 3.56122 2.58876 9.40954 -0.016998 0.024487 0.011693 2.03130 13.48524 9.39483 0.075340 0.025515 0.031120 2.03130 2.57036 9.39483 0.075340 -0.025515 0.031120 7.14797 9.35330 9.44425 -0.041904 0.035685 0.033446 7.14797 6.70230 9.44425 -0.041904 -0.035685 0.033446 5.55499 9.63505 9.53912 0.006082 -0.011529 -0.025673 5.55499 6.42055 9.53912 0.006082 0.011529 -0.025673 0.86359 9.99624 5.92712 0.041759 -0.007999 0.051095 0.86359 6.05936 5.92712 0.041759 0.007999 0.051095 1.25050 11.16693 6.94533 0.007074 0.002812 -0.035289 1.25050 4.88867 6.94533 0.007074 -0.002812 -0.035289 2.59126 8.02780 3.57847 0.063396 0.000000 0.008625 3.81109 8.02780 2.51948 0.059693 0.000000 0.089242 8.24965 0.00000 0.56583 -0.017596 0.000000 -0.073982 7.37889 0.00000 -0.79960 -0.016223 0.000000 0.010133 5.82208 0.00000 9.39562 -0.011487 0.000000 0.003173 4.41271 0.00000 10.04653 0.008649 0.000000 0.022006 1.69281 2.33089 4.20350 -0.012635 -0.012500 -0.002114 1.69281 13.72471 4.20350 -0.012635 0.012500 -0.002114 0.33165 2.37998 3.31101 0.030009 0.034220 -0.025234 0.33165 13.67562 3.31101 0.030009 -0.034220 -0.025234 4.68858 5.88063 1.01950 -0.056311 -0.055513 -0.003519 4.68858 10.17497 1.01950 -0.056311 0.055513 -0.003519 5.75438 6.73448 0.34599 0.010665 0.015972 0.020168 5.75438 9.32112 0.34599 0.010665 -0.015972 0.020168 1.38042 1.28503 0.49264 0.026352 0.021762 -0.036678 1.38042 14.77057 0.49264 0.026352 -0.021762 -0.036678 2.92005 1.67602 0.35751 0.005348 -0.019888 -0.031930 2.92005 14.37958 0.35751 0.005348 0.019888 -0.031930 7.69557 1.95438 4.04261 0.045936 -0.001803 -0.012206 7.69557 14.10122 4.04261 0.045936 0.001803 -0.012206 7.46254 3.12220 3.03182 0.052678 -0.010565 -0.011680 7.46254 12.93340 3.03182 0.052678 0.010565 -0.011680 5.49331 0.00000 5.50585 0.012274 0.000000 -0.027848 4.16502 0.00000 6.32598 -0.021826 0.000000 -0.018902 ----------------------------------------------------------------------------------- total drift: -0.038908 0.000000 -0.128838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6018735162 eV energy without entropy= -676.6018735162 energy(sigma->0) = -676.60187352 d Force = 0.8012590E-02[ 0.620E-02, 0.982E-02] d Energy = 0.8426246E-02-0.414E-03 d Force = 0.1036356E+02[ 0.104E+02, 0.103E+02] d Ewald = 0.1036355E+02 0.337E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008426 1 .order -0.008013 -0.009821 -0.006204 (g-gl).g = 0.338E-01 g.g = 0.480E-01 gl.gl = 0.624E-01 g(Force) = 0.480E-01 g(Stress)= 0.000E+00 ortho =-0.101E-02 gamma = 0.54146 trial = 0.20713 opt step = 0.36736 (harmonic = 0.56233) maximal distance =0.00893309 next E = -676.604465 (d E = -0.01102) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3099961E-02 (-0.1027512E+00) number of electron 560.0000043 magnetization augmentation part 34.7352325 magnetization free energy = -0.667320832889E+03 energy without entropy= -0.667320832889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2188967E-02 (-0.2524991E-02) number of electron 560.0000043 magnetization augmentation part 34.7354570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 0.9108 free energy = -0.667323021856E+03 energy without entropy= -0.667323021856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1492512E-03 (-0.5396174E-04) number of electron 560.0000043 magnetization augmentation part 34.7352237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 1.0465 1.7957 free energy = -0.667322872605E+03 energy without entropy= -0.667322872605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3777701E-04 (-0.4558773E-04) number of electron 560.0000043 magnetization augmentation part 34.7352237 magnetization free energy = -0.667322834828E+03 energy without entropy= -0.667322834828E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0585 2 -38.5816 3 -38.8673 4 -38.8673 5 -37.7576 6 -39.3926 7 -38.6157 8 -38.6157 9 -43.2223 10 -43.2223 11 -43.7037 12 -43.7037 13 -43.9972 14 -43.9630 15 -43.4315 16 -43.4315 17 -98.0837 18 -98.0837 19 -97.8685 20 -97.8685 21 -99.2313 22 -99.2313 23 -98.7934 24 -98.7934 25 -97.3490 26 -96.9484 27 -96.6611 28 -96.6611 29 -98.0882 30 -97.7187 31 -96.4945 32 -96.4945 33 -77.8655 34 -77.8655 35 -77.6742 36 -77.6742 37 -77.7289 38 -77.7289 39 -77.4814 40 -77.4814 41 -77.3877 42 -77.3877 43 -77.3445 44 -77.3445 45 -77.9429 46 -77.9429 47 -77.4404 48 -77.4404 49 -77.0315 50 -79.9750 51 -78.8445 52 -78.8445 53 -77.0048 54 -77.0048 55 -78.8851 56 -78.8851 57 -78.8563 58 -78.8563 59 -79.2777 60 -78.5907 61 -78.5907 62 -78.6520 63 -78.6520 64 -78.7532 65 -78.7532 66 -78.9803 67 -78.9803 68 -78.7531 69 -78.7531 70 -78.2222 71 -78.2222 72 -78.9069 73 -78.9069 74 -78.1870 75 -78.1870 76 -80.0334 77 -76.7464 78 -79.3397 79 -79.3397 80 -78.2595 81 -78.2595 82 -79.4369 83 -79.4369 84 -79.4047 85 -79.4047 86 -78.4648 87 -41.0494 88 -41.0202 89 -42.7073 90 -43.9976 91 -41.6805 92 -41.6805 93 -42.2140 94 -42.2140 95 -40.8369 96 -40.8369 97 -40.9093 98 -40.9093 99 -42.5574 100 -42.5574 101 -41.6389 102 -41.6389 103 -42.3226 104 -42.3226 105 -41.6493 106 -41.6493 107 -42.4505 108 -42.7740 109 -42.6328 110 -44.1007 111 -40.7862 112 -40.7495 113 -41.9256 114 -41.9256 115 -42.9771 116 -42.9771 117 -41.9420 118 -41.9420 119 -42.3764 120 -42.3764 121 -42.5885 122 -42.5885 123 -42.9269 124 -42.9269 125 -42.8888 126 -42.8888 127 -42.3286 128 -42.3286 129 -42.3900 130 -42.2606 E-fermi : -3.0771 XC(G=0): -4.2080 alpha+bet : -3.3226 Fermi energy: -3.0771244850 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1180 2.00000 2 -31.7796 2.00000 3 -31.5985 2.00000 4 -31.5978 2.00000 5 -31.3778 2.00000 6 -31.3775 2.00000 7 -31.3073 2.00000 8 -30.4942 2.00000 9 -27.7339 2.00000 10 -27.7219 2.00000 11 -27.1665 2.00000 12 -27.1592 2.00000 13 -26.4909 2.00000 14 -26.4907 2.00000 15 -26.2202 2.00000 16 -26.2199 2.00000 17 -24.5579 2.00000 18 -24.5566 2.00000 19 -24.1095 2.00000 20 -24.0808 2.00000 21 -24.0516 2.00000 22 -24.0474 2.00000 23 -23.8554 2.00000 24 -23.8218 2.00000 25 -23.8170 2.00000 26 -23.6736 2.00000 27 -23.6549 2.00000 28 -23.6048 2.00000 29 -23.5373 2.00000 30 -23.4715 2.00000 31 -23.4489 2.00000 32 -23.4098 2.00000 33 -23.4038 2.00000 34 -23.3632 2.00000 35 -23.3602 2.00000 36 -23.1997 2.00000 37 -23.1996 2.00000 38 -23.1993 2.00000 39 -23.1163 2.00000 40 -23.1107 2.00000 41 -22.9904 2.00000 42 -22.9498 2.00000 43 -22.9357 2.00000 44 -22.9301 2.00000 45 -22.8976 2.00000 46 -22.8516 2.00000 47 -22.5276 2.00000 48 -22.5264 2.00000 49 -22.3855 2.00000 50 -22.3849 2.00000 51 -22.1089 2.00000 52 -22.1087 2.00000 53 -22.0807 2.00000 54 -22.0773 2.00000 55 -21.9811 2.00000 56 -21.9726 2.00000 57 -21.9627 2.00000 58 -21.9612 2.00000 59 -21.7064 2.00000 60 -21.6888 2.00000 61 -21.6846 2.00000 62 -21.4230 2.00000 63 -17.7196 2.00000 64 -17.4147 2.00000 65 -16.9468 2.00000 66 -16.5172 2.00000 67 -16.4584 2.00000 68 -16.3840 2.00000 69 -16.2614 2.00000 70 -16.1288 2.00000 71 -15.6626 2.00000 72 -15.5646 2.00000 73 -15.5569 2.00000 74 -15.3122 2.00000 75 -15.2745 2.00000 76 -15.2118 2.00000 77 -15.1601 2.00000 78 -15.1562 2.00000 79 -15.1538 2.00000 80 -15.1419 2.00000 81 -15.1066 2.00000 82 -15.0825 2.00000 83 -14.9926 2.00000 84 -14.9898 2.00000 85 -14.9073 2.00000 86 -14.9030 2.00000 87 -14.8322 2.00000 88 -14.8141 2.00000 89 -14.8136 2.00000 90 -14.7933 2.00000 91 -14.7898 2.00000 92 -14.0803 2.00000 93 -14.0205 2.00000 94 -14.0150 2.00000 95 -13.4248 2.00000 96 -13.1618 2.00000 97 -13.0868 2.00000 98 -12.8765 2.00000 99 -12.5796 2.00000 100 -12.4821 2.00000 101 -12.2343 2.00000 102 -12.2089 2.00000 103 -12.1406 2.00000 104 -12.1004 2.00000 105 -11.9017 2.00000 106 -11.8756 2.00000 107 -11.8468 2.00000 108 -11.7813 2.00000 109 -11.7523 2.00000 110 -11.6320 2.00000 111 -11.6044 2.00000 112 -11.3948 2.00000 113 -11.3755 2.00000 114 -11.2522 2.00000 115 -11.2071 2.00000 116 -11.1859 2.00000 117 -11.1369 2.00000 118 -11.0723 2.00000 119 -11.0404 2.00000 120 -10.9364 2.00000 121 -10.8304 2.00000 122 -10.7596 2.00000 123 -10.7112 2.00000 124 -10.6868 2.00000 125 -10.5681 2.00000 126 -10.5592 2.00000 127 -10.5221 2.00000 128 -10.4329 2.00000 129 -10.1874 2.00000 130 -10.0621 2.00000 131 -10.0050 2.00000 132 -9.9754 2.00000 133 -9.9592 2.00000 134 -9.9012 2.00000 135 -9.8568 2.00000 136 -9.8485 2.00000 137 -9.8346 2.00000 138 -9.7998 2.00000 139 -9.6751 2.00000 140 -9.6398 2.00000 141 -9.5991 2.00000 142 -9.5455 2.00000 143 -9.5196 2.00000 144 -9.4381 2.00000 145 -9.4049 2.00000 146 -9.2938 2.00000 147 -9.2507 2.00000 148 -9.2127 2.00000 149 -9.1627 2.00000 150 -9.1198 2.00000 151 -9.0992 2.00000 152 -9.0854 2.00000 153 -9.0378 2.00000 154 -8.9414 2.00000 155 -8.9052 2.00000 156 -8.8936 2.00000 157 -8.7817 2.00000 158 -8.7475 2.00000 159 -8.7192 2.00000 160 -8.5084 2.00000 161 -8.4761 2.00000 162 -8.3009 2.00000 163 -8.1645 2.00000 164 -8.1385 2.00000 165 -8.1137 2.00000 166 -7.8588 2.00000 167 -7.7691 2.00000 168 -7.7253 2.00000 169 -7.5606 2.00000 170 -7.5288 2.00000 171 -7.4669 2.00000 172 -7.4450 2.00000 173 -7.3521 2.00000 174 -7.3454 2.00000 175 -7.2689 2.00000 176 -7.2462 2.00000 177 -7.2386 2.00000 178 -7.2058 2.00000 179 -7.1985 2.00000 180 -7.1746 2.00000 181 -7.1371 2.00000 182 -7.0904 2.00000 183 -7.0437 2.00000 184 -6.9041 2.00000 185 -6.8729 2.00000 186 -6.8533 2.00000 187 -6.8280 2.00000 188 -6.8074 2.00000 189 -6.7247 2.00000 190 -6.7168 2.00000 191 -6.6379 2.00000 192 -6.6116 2.00000 193 -6.5531 2.00000 194 -6.5025 2.00000 195 -6.5001 2.00000 196 -6.4803 2.00000 197 -6.4788 2.00000 198 -6.4263 2.00000 199 -6.4093 2.00000 200 -6.3679 2.00000 201 -6.3645 2.00000 202 -6.3022 2.00000 203 -6.2999 2.00000 204 -6.2312 2.00000 205 -6.2243 2.00000 206 -6.1975 2.00000 207 -6.1827 2.00000 208 -6.1163 2.00000 209 -6.0931 2.00000 210 -6.0835 2.00000 211 -6.0645 2.00000 212 -6.0024 2.00000 213 -5.9929 2.00000 214 -5.8997 2.00000 215 -5.8658 2.00000 216 -5.8344 2.00000 217 -5.8322 2.00000 218 -5.7736 2.00000 219 -5.7625 2.00000 220 -5.7464 2.00000 221 -5.6861 2.00000 222 -5.6499 2.00000 223 -5.6134 2.00000 224 -5.5605 2.00000 225 -5.5355 2.00000 226 -5.5168 2.00000 227 -5.5160 2.00000 228 -5.4608 2.00000 229 -5.4534 2.00000 230 -5.4459 2.00000 231 -5.3672 2.00000 232 -5.3637 2.00000 233 -5.3451 2.00000 234 -5.3204 2.00000 235 -5.3016 2.00000 236 -5.2655 2.00000 237 -5.2630 2.00000 238 -5.2284 2.00000 239 -5.2067 2.00000 240 -5.1767 2.00000 241 -5.1495 2.00000 242 -5.1487 2.00000 243 -5.0718 2.00000 244 -5.0225 2.00000 245 -4.9067 2.00000 246 -4.8371 2.00000 247 -4.8322 2.00000 248 -4.7958 2.00000 249 -4.7852 2.00000 250 -4.7464 2.00000 251 -4.7253 2.00000 252 -4.6960 2.00000 253 -4.6296 2.00000 254 -4.6180 2.00000 255 -4.5962 2.00000 256 -4.5171 2.00000 257 -4.4331 2.00000 258 -4.4110 2.00000 259 -4.3998 2.00000 260 -4.3035 2.00000 261 -4.2984 2.00000 262 -4.2949 2.00000 263 -4.2293 2.00000 264 -4.1957 2.00000 265 -4.1719 2.00000 266 -4.1709 2.00000 267 -4.1336 2.00000 268 -4.1224 2.00000 269 -4.1189 2.00000 270 -4.1011 2.00000 271 -4.0709 2.00000 272 -4.0434 2.00000 273 -4.0074 2.00000 274 -3.8028 2.00000 275 -3.7887 2.00000 276 -3.7732 2.00000 277 -3.7343 2.00000 278 -3.7159 2.00000 279 -3.6701 2.00000 280 -3.4227 2.00000 281 0.3755 0.00000 282 0.8161 0.00000 283 1.1153 0.00000 284 1.5029 0.00000 285 1.5809 0.00000 286 1.7133 0.00000 287 1.8456 0.00000 288 1.9729 0.00000 289 2.0670 0.00000 290 2.3062 0.00000 291 2.3194 0.00000 292 2.5054 0.00000 293 2.5973 0.00000 294 2.7407 0.00000 295 2.8394 0.00000 296 2.9102 0.00000 297 2.9243 0.00000 298 2.9369 0.00000 299 3.0574 0.00000 300 3.0779 0.00000 301 3.1126 0.00000 302 3.1283 0.00000 303 3.1343 0.00000 304 3.1888 0.00000 305 3.2316 0.00000 306 3.2434 0.00000 307 3.3602 0.00000 308 3.3829 0.00000 309 3.4329 0.00000 310 3.4743 0.00000 311 3.4806 0.00000 312 3.5374 0.00000 313 3.5820 0.00000 314 3.6128 0.00000 315 3.6335 0.00000 316 3.6930 0.00000 317 3.7491 0.00000 318 3.7548 0.00000 319 3.7756 0.00000 320 3.7764 0.00000 321 3.8024 0.00000 322 3.8287 0.00000 323 3.8902 0.00000 324 3.9104 0.00000 325 3.9231 0.00000 326 3.9288 0.00000 327 3.9675 0.00000 328 4.0120 0.00000 329 4.0402 0.00000 330 4.0494 0.00000 331 4.0574 0.00000 332 4.1173 0.00000 333 4.1368 0.00000 334 4.1585 0.00000 335 4.1733 0.00000 336 4.1873 0.00000 337 4.1999 0.00000 338 4.2516 0.00000 339 4.2868 0.00000 340 4.3530 0.00000 341 4.3543 0.00000 342 4.3964 0.00000 343 4.4061 0.00000 344 4.4200 0.00000 345 4.4520 0.00000 346 4.4771 0.00000 347 4.4907 0.00000 348 4.5128 0.00000 349 4.5489 0.00000 350 4.5585 0.00000 351 4.5748 0.00000 352 4.6368 0.00000 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0.025703 1.69355 2.33154 4.20168 -0.016166 -0.013275 -0.006791 1.69355 13.72406 4.20168 -0.016166 0.013275 -0.006791 0.33210 2.38220 3.31102 -0.010528 0.025440 -0.025466 0.33210 13.67340 3.31102 -0.010528 -0.025440 -0.025466 4.68528 5.87731 1.01753 -0.053612 -0.052632 -0.003584 4.68528 10.17829 1.01753 -0.053612 0.052632 -0.003584 5.75224 6.73412 0.34788 -0.001625 0.011516 0.024431 5.75224 9.32148 0.34788 -0.001625 -0.011516 0.024431 1.38175 1.28577 0.49009 0.006535 -0.006355 -0.025192 1.38175 14.76983 0.49009 0.006535 0.006355 -0.025192 2.92141 1.67672 0.35636 -0.000951 -0.020155 -0.029784 2.92141 14.37888 0.35636 -0.000951 0.020155 -0.029784 7.69946 1.95428 4.04187 0.034252 -0.036249 0.000454 7.69946 14.10132 4.04187 0.034252 0.036249 0.000454 7.46468 3.12163 3.03154 0.069041 -0.017634 0.011005 7.46468 12.93397 3.03154 0.069041 0.017634 0.011005 5.49391 0.00000 5.50461 -0.002606 0.000000 0.011156 4.16441 0.00000 6.32477 0.011770 0.000000 -0.015556 ----------------------------------------------------------------------------------- total drift: 0.034997 0.000000 -0.174573 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6061923304 eV energy without entropy= -676.6061923304 energy(sigma->0) = -676.60619233 d Force = 0.3855983E-02[ 0.291E-02, 0.480E-02] d Energy = 0.4318814E-02-0.463E-03 d Force = 0.8036175E+01[ 0.804E+01, 0.803E+01] d Ewald = 0.8036172E+01 0.310E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3134282E-02 (-0.4098083E+00) number of electron 560.0000019 magnetization augmentation part 34.7393908 magnetization free energy = -0.667319738323E+03 energy without entropy= -0.667319738323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8791152E-02 (-0.1000046E-01) number of electron 560.0000019 magnetization augmentation part 34.7399082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 0.9006 free energy = -0.667328529475E+03 energy without entropy= -0.667328529475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6027661E-03 (-0.2068097E-03) number of electron 560.0000019 magnetization augmentation part 34.7391659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4241 1.0528 1.7955 free energy = -0.667327926709E+03 energy without entropy= -0.667327926709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1693211E-03 (-0.1760222E-03) number of electron 560.0000019 magnetization augmentation part 34.7382386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.0745 0.9618 0.9618 free energy = -0.667327757388E+03 energy without entropy= -0.667327757388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8598719E-05 (-0.3077090E-04) number of electron 560.0000019 magnetization augmentation part 34.7382386 magnetization free energy = -0.667327748789E+03 energy without entropy= -0.667327748789E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0521 2 -38.5763 3 -38.8561 4 -38.8561 5 -37.7659 6 -39.3902 7 -38.6122 8 -38.6122 9 -43.2112 10 -43.2112 11 -43.6976 12 -43.6976 13 -43.9918 14 -43.9680 15 -43.4261 16 -43.4261 17 -98.0802 18 -98.0802 19 -97.8601 20 -97.8601 21 -99.2366 22 -99.2366 23 -98.7902 24 -98.7902 25 -97.3491 26 -96.9457 27 -96.6599 28 -96.6599 29 -98.0803 30 -97.7034 31 -96.4831 32 -96.4831 33 -77.8465 34 -77.8465 35 -77.6803 36 -77.6803 37 -77.7148 38 -77.7148 39 -77.4942 40 -77.4942 41 -77.3860 42 -77.3860 43 -77.3490 44 -77.3490 45 -77.9237 46 -77.9237 47 -77.4266 48 -77.4266 49 -77.0401 50 -79.9805 51 -78.8330 52 -78.8330 53 -77.0125 54 -77.0125 55 -78.8863 56 -78.8863 57 -78.8578 58 -78.8578 59 -79.2598 60 -78.5762 61 -78.5762 62 -78.6664 63 -78.6664 64 -78.7566 65 -78.7566 66 -78.9785 67 -78.9785 68 -78.7618 69 -78.7618 70 -78.2143 71 -78.2143 72 -78.9061 73 -78.9061 74 -78.1890 75 -78.1890 76 -80.0349 77 -76.7455 78 -79.3396 79 -79.3396 80 -78.2598 81 -78.2598 82 -79.4374 83 -79.4374 84 -79.4071 85 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13.29349 2.09737 0.014910 -0.092036 -0.080913 1.47252 8.02780 5.27939 0.025659 0.000000 -0.056690 7.56275 8.02780 7.20712 -0.002926 0.000000 -0.014878 2.40660 14.12897 5.86731 -0.032471 -0.006958 -0.011153 2.40660 1.92663 5.86731 -0.032471 0.006958 -0.011153 6.71130 0.00000 3.66090 0.035262 0.000000 -0.011607 0.27495 0.00000 1.54419 -0.053376 0.000000 -0.028954 5.51692 6.25663 3.56856 0.018060 0.006089 0.004794 5.51692 9.79897 3.56856 0.018060 -0.006089 0.004794 4.66077 12.01374 8.75974 0.037335 -0.094678 -0.018717 4.66077 4.04186 8.75974 0.037335 0.094678 -0.018717 8.43285 11.76874 8.40954 0.091605 -0.044828 -0.019832 8.43285 4.28686 8.40954 0.091605 0.044828 -0.019832 7.07036 13.69939 8.48842 0.043068 0.012825 -0.035759 7.07036 2.35621 8.48842 0.043068 -0.012825 -0.035759 9.51906 13.98092 8.64585 0.109814 0.022198 0.124435 9.51906 2.07468 8.64585 0.109814 -0.022198 0.124435 4.04934 9.63504 8.86728 0.023202 0.016921 -0.010946 4.04934 6.42056 8.86728 0.023202 -0.016921 -0.010946 2.39176 11.32468 8.20261 -0.176977 -0.015140 -0.006591 2.39176 4.73092 8.20261 -0.176977 0.015140 -0.006591 8.49742 13.34743 6.52474 -0.093163 0.003544 0.093756 8.49742 2.70817 6.52474 -0.093163 -0.003544 0.093756 4.26649 10.76944 6.72412 -0.003265 -0.046591 0.022509 4.26649 5.28616 6.72412 -0.003265 0.046591 0.022509 0.26486 8.02780 9.55024 -0.031685 0.000000 -0.068173 2.49371 8.02780 -0.22905 0.038183 0.000000 0.058945 7.20080 10.76760 5.77484 -0.043589 -0.068573 0.017762 7.20080 5.28800 5.77484 -0.043589 0.068573 0.017762 2.79994 14.04871 9.61542 -0.041021 0.163689 0.031890 2.79994 2.00689 9.61542 -0.041021 -0.163689 0.031890 6.47598 9.96403 9.81425 0.126221 -0.038548 -0.007378 6.47598 6.09157 9.81425 0.126221 0.038548 -0.007378 0.76892 10.97208 6.08338 -0.015881 -0.138295 -0.026822 0.76892 5.08352 6.08338 -0.015881 0.138295 -0.026822 2.83404 8.02780 2.61569 -0.045533 0.000000 0.003656 3.86118 3.76210 1.54811 0.122130 0.001754 0.024906 3.86118 12.29350 1.54811 0.122130 -0.001754 0.024906 9.48103 4.22338 1.36706 0.019492 -0.073751 -0.056291 9.48103 11.83222 1.36706 0.019492 0.073751 -0.056291 1.70356 5.37561 2.35666 -0.036436 0.075395 -0.034512 1.70356 10.67999 2.35666 -0.036436 -0.075395 -0.034512 9.46473 6.69562 1.53500 -0.077026 -0.084582 0.019969 9.46473 9.35998 1.53500 -0.077026 0.084582 0.019969 4.49734 1.43859 1.36559 0.002450 -0.067977 -0.027077 4.49734 14.61701 1.36559 0.002450 0.067977 -0.027077 6.22880 3.10290 1.79134 -0.071576 0.030952 -0.004038 6.22880 12.95270 1.79134 -0.071576 -0.030952 -0.004038 9.13593 5.37300 3.52543 0.039346 -0.026319 -0.023670 9.13593 10.68260 3.52543 0.039346 0.026319 -0.023670 4.57387 2.55682 3.52959 0.001023 -0.019328 0.132799 4.57387 13.49878 3.52959 0.001023 0.019328 0.132799 7.31241 0.00000 0.16105 -0.076655 0.000000 -0.038242 5.36444 0.00000 10.25644 -0.009371 0.000000 -0.044231 1.30003 2.55746 3.26942 0.128225 0.009938 0.015082 1.30003 13.49814 3.26942 0.128225 -0.009938 0.015082 4.80004 6.52533 0.29562 0.016836 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1.01360 -0.045987 0.043034 -0.008367 5.74794 6.73341 0.35167 -0.026455 0.002671 0.031503 5.74794 9.32219 0.35167 -0.026455 -0.002671 0.031503 1.38442 1.28727 0.48499 -0.032062 -0.061981 -0.003470 1.38442 14.76833 0.48499 -0.032062 0.061981 -0.003470 2.92412 1.67811 0.35407 -0.012776 -0.020312 -0.027144 2.92412 14.37749 0.35407 -0.012776 0.020312 -0.027144 7.70723 1.95408 4.04041 0.011044 -0.106684 0.024237 7.70723 14.10152 4.04041 0.011044 0.106684 0.024237 7.46896 3.12049 3.03098 0.102377 -0.031214 0.052728 7.46896 12.93511 3.03098 0.102377 0.031214 0.052728 5.49512 0.00000 5.50214 -0.031092 0.000000 0.086790 4.16318 0.00000 6.32235 0.078839 0.000000 -0.010612 ----------------------------------------------------------------------------------- total drift: 0.055754 0.000000 -0.100206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6093612078 eV energy without entropy= -676.6093612078 energy(sigma->0) = -676.60936121 d Force = 0.2723822E-02[-0.378E-03, 0.583E-02] d Energy = 0.3168877E-02-0.445E-03 d Force = 0.1612247E+02[ 0.162E+02, 0.161E+02] d Ewald = 0.1612246E+02 0.772E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5352542E-02 (-0.1814818E+00) number of electron 560.0000006 magnetization augmentation part 34.7395957 magnetization free energy = -0.667333109930E+03 energy without entropy= -0.667333109930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3825721E-02 (-0.4335219E-02) number of electron 560.0000006 magnetization augmentation part 34.7408033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8939 0.8939 free energy = -0.667336935650E+03 energy without entropy= -0.667336935650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2157812E-03 (-0.8936004E-04) number of electron 560.0000006 magnetization augmentation part 34.7402415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 1.0205 1.8353 free energy = -0.667336719869E+03 energy without entropy= -0.667336719869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5522791E-04 (-0.8376480E-04) number of electron 560.0000006 magnetization augmentation part 34.7402415 magnetization free energy = -0.667336664641E+03 energy without entropy= -0.667336664641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0486 2 -38.5705 3 -38.8516 4 -38.8516 5 -37.7656 6 -39.3866 7 -38.6090 8 -38.6090 9 -43.2106 10 -43.2106 11 -43.6940 12 -43.6940 13 -43.9917 14 -43.9679 15 -43.4293 16 -43.4293 17 -98.0782 18 -98.0782 19 -97.8570 20 -97.8570 21 -99.2399 22 -99.2399 23 -98.7864 24 -98.7864 25 -97.3427 26 -96.9380 27 -96.6567 28 -96.6567 29 -98.0787 30 -97.7023 31 -96.4755 32 -96.4755 33 -77.8508 34 -77.8508 35 -77.6766 36 -77.6766 37 -77.7162 38 -77.7162 39 -77.4817 40 -77.4817 41 -77.3863 42 -77.3863 43 -77.3402 44 -77.3402 45 -77.9295 46 -77.9295 47 -77.4256 48 -77.4256 49 -77.0412 50 -79.9834 51 -78.8301 52 -78.8301 53 -77.0129 54 -77.0129 55 -78.8834 56 -78.8834 57 -78.8573 58 -78.8573 59 -79.2468 60 -78.5785 61 -78.5785 62 -78.6639 63 -78.6639 64 -78.7569 65 -78.7569 66 -78.9817 67 -78.9817 68 -78.7645 69 -78.7645 70 -78.2131 71 -78.2131 72 -78.9121 73 -78.9121 74 -78.1723 75 -78.1723 76 -80.0343 77 -76.7459 78 -79.3380 79 -79.3380 80 -78.2595 81 -78.2595 82 -79.4359 83 -79.4359 84 -79.4116 85 -79.4116 86 -78.4550 87 -41.0565 88 -41.0178 89 -42.7028 90 -44.0287 91 -41.6496 92 -41.6496 93 -42.1905 94 -42.1905 95 -40.8569 96 -40.8569 97 -40.9483 98 -40.9483 99 -42.5520 100 -42.5520 101 -41.6553 102 -41.6553 103 -42.3102 104 -42.3102 105 -41.6620 106 -41.6620 107 -42.4220 108 -42.7491 109 -42.6467 110 -44.1016 111 -40.7822 112 -40.7450 113 -41.9267 114 -41.9267 115 -42.9815 116 -42.9815 117 -41.9358 118 -41.9358 119 -42.3709 120 -42.3709 121 -42.5977 122 -42.5977 123 -42.9407 124 -42.9407 125 -42.9038 126 -42.9038 127 -42.3174 128 -42.3174 129 -42.3559 130 -42.2347 E-fermi : -3.1922 XC(G=0): -4.2114 alpha+bet : -3.3226 Fermi energy: -3.1922411724 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1121 2.00000 2 -31.7698 2.00000 3 -31.5829 2.00000 4 -31.5822 2.00000 5 -31.3709 2.00000 6 -31.3707 2.00000 7 -31.2962 2.00000 8 -30.5018 2.00000 9 -27.7248 2.00000 10 -27.7128 2.00000 11 -27.1672 2.00000 12 -27.1597 2.00000 13 -26.4815 2.00000 14 -26.4814 2.00000 15 -26.2349 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-.139E+02 0.890E+02 -.664E+01 0.259E+01 -.736E+01 -.191E+01 0.625E-03 -.295E-02 -.954E-03 0.243E+02 -.153E+02 0.113E+03 -.284E+02 0.174E+02 -.119E+03 0.416E+01 -.210E+01 0.583E+01 0.223E-02 -.555E-03 0.215E-02 0.243E+02 0.153E+02 0.113E+03 -.284E+02 -.174E+02 -.119E+03 0.416E+01 0.210E+01 0.583E+01 0.223E-02 0.555E-03 0.215E-02 -.360E+02 -.191E-12 0.395E+02 0.391E+02 -.612E-13 -.467E+02 -.307E+01 0.000E+00 0.722E+01 0.193E-03 -.348E-13 -.612E-03 0.730E+02 0.106E-12 -.478E+02 -.810E+02 -.330E-13 0.473E+02 0.804E+01 0.000E+00 0.547E+00 -.670E-03 -.103E-12 0.421E-03 ----------------------------------------------------------------------------------------------- -.542E+02 0.244E-10 0.913E+02 0.185E-12 -.350E-12 -.252E-11 0.543E+02 0.000E+00 -.916E+02 -.501E-01 0.822E-11 0.226E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.06158 8.02780 3.86614 -0.039111 0.000000 0.037626 4.52227 8.02780 6.46479 -0.015254 0.000000 -0.018278 5.46650 13.29535 6.23939 0.014795 -0.002037 0.013448 5.46650 2.76025 6.23939 0.014795 0.002037 0.013448 1.54870 0.00000 8.30690 -0.022950 0.000000 -0.034270 3.02716 0.00000 3.50464 0.012357 0.000000 -0.010257 3.08964 4.77645 4.52320 -0.015577 -0.016266 -0.020401 3.08964 11.27915 4.52320 -0.015577 0.016266 -0.020401 8.77654 11.85918 5.22813 0.004947 0.008244 -0.019648 8.77654 4.19642 5.22813 0.004947 -0.008244 -0.019648 1.87744 3.49630 1.56862 0.011738 -0.062094 -0.003739 1.87744 12.55930 1.56862 0.011738 0.062094 -0.003739 1.34185 8.02780 1.36340 -0.059235 0.000000 -0.062351 5.83722 0.00000 1.44442 0.045571 0.000000 0.085194 6.56640 11.84102 9.16648 -0.012192 0.034331 0.006414 6.56640 4.21458 9.16648 -0.012192 -0.034331 0.006414 8.44715 13.23611 8.03108 -0.098467 0.007926 -0.072270 8.44715 2.81949 8.03108 -0.098467 -0.007926 -0.072270 3.79064 10.90152 8.13485 0.085955 0.122764 0.022207 3.79064 5.15408 8.13485 0.085955 -0.122764 0.022207 0.20241 5.40364 2.20598 -0.037197 0.036653 0.038774 0.20241 10.65196 2.20598 -0.037197 -0.036653 0.038774 4.83939 2.76245 2.09868 0.005436 0.085120 -0.013355 4.83939 13.29315 2.09868 0.005436 -0.085120 -0.013355 1.47273 8.02780 5.28081 0.022665 0.000000 -0.054835 7.56115 8.02780 7.20664 0.000167 0.000000 -0.015873 2.40565 14.12904 5.86611 -0.031882 -0.007440 -0.006310 2.40565 1.92656 5.86611 -0.031882 0.007440 -0.006310 6.71372 0.00000 3.66057 0.037524 0.000000 -0.007459 0.27608 0.00000 1.53845 -0.055425 0.000000 -0.023438 5.51567 6.25812 3.56884 0.022380 0.000233 0.009126 5.51567 9.79748 3.56884 0.022380 -0.000233 0.009126 4.66140 12.01300 8.76057 0.030432 -0.060133 -0.005501 4.66140 4.04260 8.76057 0.030432 0.060133 -0.005501 8.43258 11.76780 8.40953 0.071666 -0.029496 -0.011347 8.43258 4.28780 8.40953 0.071666 0.029496 -0.011347 7.07062 13.70033 8.48881 0.030269 -0.008093 -0.029678 7.07062 2.35527 8.48881 0.030269 0.008093 -0.029678 9.51979 13.97940 8.64745 0.057596 0.000210 0.082181 9.51979 2.07620 8.64745 0.057596 -0.000210 0.082181 4.05020 9.63579 8.86635 0.028287 -0.025319 0.027744 4.05020 6.41981 8.86635 0.028287 0.025319 0.027744 2.39121 11.32400 8.20340 -0.151345 -0.009737 0.003764 2.39121 4.73160 8.20340 -0.151345 0.009737 0.003764 8.49626 13.34675 6.52561 -0.070298 0.006521 0.066093 8.49626 2.70885 6.52561 -0.070298 -0.006521 0.066093 4.26591 10.77054 6.72549 0.013029 -0.052880 -0.033615 4.26591 5.28506 6.72549 0.013029 0.052880 -0.033615 0.26065 8.02780 9.54940 -0.021520 0.000000 -0.056736 2.49210 8.02780 -0.22945 0.043133 0.000000 0.047774 7.20148 10.76769 5.77376 -0.054805 -0.062294 0.010306 7.20148 5.28791 5.77376 -0.054805 0.062294 0.010306 2.79916 14.04980 9.61626 0.004465 0.142456 0.028138 2.79916 2.00580 9.61626 0.004465 -0.142456 0.028138 6.47677 9.96317 9.81598 0.082570 0.004142 -0.010436 6.47677 6.09243 9.81598 0.082570 -0.004142 -0.010436 0.76923 10.97230 6.08348 -0.017653 -0.118661 -0.027308 0.76923 5.08330 6.08348 -0.017653 0.118661 -0.027308 2.83259 8.02780 2.61757 -0.052670 0.000000 -0.029671 3.86244 3.76273 1.55023 0.088124 0.005700 -0.008279 3.86244 12.29287 1.55023 0.088124 -0.005700 -0.008279 9.48112 4.22204 1.36682 0.009943 -0.022761 -0.027716 9.48112 11.83356 1.36682 0.009943 0.022761 -0.027716 1.70387 5.37553 2.35515 -0.066534 0.072950 -0.016615 1.70387 10.68007 2.35515 -0.066534 -0.072950 -0.016615 9.46401 6.69525 1.53520 -0.064872 -0.081404 0.020382 9.46401 9.36035 1.53520 -0.064872 0.081404 0.020382 4.49895 1.43870 1.36797 -0.009538 -0.066563 -0.047389 4.49895 14.61690 1.36797 -0.009538 0.066563 -0.047389 6.22885 3.10435 1.79326 -0.042941 0.031324 -0.016175 6.22885 12.95125 1.79326 -0.042941 -0.031324 -0.016175 9.13659 5.37306 3.52605 0.039490 -0.028320 -0.036952 9.13659 10.68254 3.52605 0.039490 0.028320 -0.036952 4.57445 2.55659 3.53163 -0.003398 -0.007556 0.087344 4.57445 13.49901 3.53163 -0.003398 0.007556 0.087344 7.31160 0.00000 0.15863 -0.085800 0.000000 0.002549 5.36434 0.00000 10.25671 -0.007729 0.000000 -0.030063 1.30115 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13.48899 9.39693 -0.072437 -0.079034 -0.005827 2.03233 2.56661 9.39693 -0.072437 0.079034 -0.005827 7.15275 9.35545 9.44872 -0.072987 0.045056 0.045268 7.15275 6.70015 9.44872 -0.072987 -0.045056 0.045268 5.55891 9.63416 9.54075 -0.040223 -0.043336 -0.038473 5.55891 6.42144 9.54075 -0.040223 0.043336 -0.038473 0.86449 9.99756 5.92681 0.032100 0.057263 0.057896 0.86449 6.05804 5.92681 0.032100 -0.057263 0.057896 1.25098 11.16609 6.94572 0.022688 0.027247 0.002950 1.25098 4.88951 6.94572 0.022688 -0.027247 0.002950 2.58897 8.02780 3.58563 0.099035 0.000000 -0.021255 3.80473 8.02780 2.51177 0.088190 0.000000 0.133856 8.24783 0.00000 0.55285 0.051073 0.000000 -0.049646 7.37119 0.00000 -0.80775 -0.011777 0.000000 0.022573 5.81988 0.00000 9.39578 -0.017101 0.000000 0.019938 4.41148 0.00000 10.04993 0.039109 0.000000 0.029893 1.69579 2.33357 4.19559 -0.018246 -0.017183 -0.013576 1.69579 13.72203 4.19559 -0.018246 0.017183 -0.013576 0.33294 2.38949 3.31087 -0.075077 0.010661 -0.030317 0.33294 13.66611 3.31087 -0.075077 -0.010661 -0.030317 4.67420 5.86619 1.01107 -0.037536 -0.034565 -0.011516 4.67420 10.18941 1.01107 -0.037536 0.034565 -0.011516 5.74506 6.73298 0.35426 -0.028413 -0.002119 0.039176 5.74506 9.32262 0.35426 -0.028413 0.002119 0.039176 1.38588 1.28777 0.48177 -0.022072 -0.052318 -0.004139 1.38588 14.76783 0.48177 -0.022072 0.052318 -0.004139 2.92574 1.67884 0.35244 0.006458 -0.026805 -0.021001 2.92574 14.37676 0.35244 0.006458 0.026805 -0.021001 7.71218 1.95320 4.03967 0.017239 -0.087956 0.023043 7.71218 14.10240 4.03967 0.017239 0.087956 0.023043 7.47237 3.11956 3.03100 0.097979 -0.024802 0.044917 7.47237 12.93604 3.03100 0.097979 0.024802 0.044917 5.49566 0.00000 5.50119 -0.031729 0.000000 0.080819 4.16296 0.00000 6.32075 0.075956 0.000000 -0.013756 ----------------------------------------------------------------------------------- total drift: -0.017697 0.000000 -0.214224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6172128414 eV energy without entropy= -676.6172128414 energy(sigma->0) = -676.61721284 d Force = 0.7481022E-02[ 0.607E-02, 0.889E-02] d Energy = 0.7851634E-02-0.371E-03 d Force = 0.1083269E+02[ 0.109E+02, 0.108E+02] d Ewald = 0.1083269E+02 0.272E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007852 1 .order -0.007481 -0.008893 -0.006069 (g-gl).g = 0.665E-01 g.g = 0.630E-01 gl.gl = 0.480E-01 g(Force) = 0.630E-01 g(Stress)= 0.000E+00 ortho =-0.118E-02 gamma = 1.38654 trial = 0.14497 opt step = 0.45650 (harmonic = 0.45650) maximal distance =0.01580002 next E = -676.623363 (d E = -0.01400) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3712823E-02 (-0.8405244E+00) number of electron 559.9999982 magnetization augmentation part 34.7419310 magnetization free energy = -0.667333007046E+03 energy without entropy= -0.667333007046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1758237E-01 (-0.2013719E-01) number of electron 559.9999982 magnetization augmentation part 34.7450259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 0.8917 free energy = -0.667350589419E+03 energy without entropy= -0.667350589419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1061646E-02 (-0.4316373E-03) number of electron 559.9999982 magnetization augmentation part 34.7432624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 1.0211 1.8004 free energy = -0.667349527773E+03 energy without entropy= -0.667349527773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3081418E-03 (-0.4020231E-03) number of electron 559.9999982 magnetization augmentation part 34.7411362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 2.0904 0.8893 0.8893 free energy = -0.667349219631E+03 energy without entropy= -0.667349219631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2346661E-04 (-0.6710138E-04) number of electron 559.9999982 magnetization augmentation part 34.7411362 magnetization free energy = -0.667349196164E+03 energy without entropy= -0.667349196164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0428 2 -38.5589 3 -38.8460 4 -38.8460 5 -37.7607 6 -39.3787 7 -38.6027 8 -38.6027 9 -43.2124 10 -43.2124 11 -43.6867 12 -43.6867 13 -43.9929 14 -43.9675 15 -43.4401 16 -43.4401 17 -98.0750 18 -98.0750 19 -97.8524 20 -97.8524 21 -99.2476 22 -99.2476 23 -98.7786 24 -98.7786 25 -97.3290 26 -96.9223 27 -96.6510 28 -96.6510 29 -98.0778 30 -97.7002 31 -96.4601 32 -96.4601 33 -77.8690 34 -77.8690 35 -77.6798 36 -77.6798 37 -77.7224 38 -77.7224 39 -77.4557 40 -77.4557 41 -77.3802 42 -77.3802 43 -77.3286 44 -77.3286 45 -77.9335 46 -77.9335 47 -77.4114 48 -77.4114 49 -77.0452 50 -79.9923 51 -78.8243 52 -78.8243 53 -77.0165 54 -77.0165 55 -78.8800 56 -78.8800 57 -78.8570 58 -78.8570 59 -79.2152 60 -78.5777 61 -78.5777 62 -78.6645 63 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----------------------------------------------------------------------------------- 8.05875 8.02780 3.86181 -0.036006 0.000000 0.041714 4.52012 8.02780 6.46596 -0.018142 0.000000 -0.019168 5.46472 13.29603 6.24388 0.011071 -0.000476 0.007166 5.46472 2.75957 6.24388 0.011071 0.000476 0.007166 1.54838 0.00000 8.30727 -0.031989 0.000000 -0.039672 3.02144 0.00000 3.50107 0.018809 0.000000 -0.011416 3.08894 4.77617 4.52425 -0.007960 -0.011791 -0.027046 3.08894 11.27943 4.52425 -0.007960 0.011791 -0.027046 8.77772 11.85948 5.22766 0.005749 0.004264 0.001314 8.77772 4.19612 5.22766 0.005749 -0.004264 0.001314 1.87636 3.49666 1.56897 0.049536 -0.071097 -0.033645 1.87636 12.55894 1.56897 0.049536 0.071097 -0.033645 1.33739 8.02780 1.35792 -0.020016 0.000000 0.013190 5.83896 0.00000 1.44706 0.071576 0.000000 0.062491 6.56492 11.84138 9.16856 0.021280 0.019990 0.011116 6.56492 4.21422 9.16856 0.021280 -0.019990 0.011116 8.44562 13.23408 8.03182 0.048310 0.091498 0.015731 8.44562 2.82152 8.03182 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2.33512 4.19037 -0.007717 -0.024571 -0.003342 1.69744 13.72048 4.19037 -0.007717 0.024571 -0.003342 0.33279 2.39560 3.31049 -0.040865 0.015972 -0.041227 0.33279 13.66000 3.31049 -0.040865 -0.015972 -0.041227 4.66460 5.85658 1.00565 -0.019943 -0.010477 -0.026028 4.66460 10.19902 1.00565 -0.019943 0.010477 -0.026028 5.73888 6.73207 0.35984 -0.036807 -0.012365 0.052958 5.73888 9.32353 0.35984 -0.036807 0.012365 0.052958 1.38900 1.28885 0.47484 -0.000741 -0.029744 -0.009144 1.38900 14.76675 0.47484 -0.000741 0.029744 -0.009144 2.92921 1.68041 0.34895 0.046028 -0.040488 -0.011709 2.92921 14.37519 0.34895 0.046028 0.040488 -0.011709 7.72283 1.95133 4.03806 0.030754 -0.050127 0.016939 7.72283 14.10427 4.03806 0.030754 0.050127 0.016939 7.47967 3.11755 3.03104 0.090508 -0.011273 0.025633 7.47967 12.93805 3.03104 0.090508 0.011273 0.025633 5.49681 0.00000 5.49915 -0.035567 0.000000 0.064006 4.16249 0.00000 6.31733 0.066498 0.000000 -0.024310 ----------------------------------------------------------------------------------- total drift: 0.047559 0.000000 -0.043010 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6274347225 eV energy without entropy= -676.6274347225 energy(sigma->0) = -676.62743472 d Force = 0.9326431E-02[ 0.561E-02, 0.130E-01] d Energy = 0.1022188E-01-0.895E-03 d Force = 0.2340508E+02[ 0.235E+02, 0.233E+02] d Ewald = 0.2340512E+02-0.376E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6747259E-01 (-0.3352845E+01) number of electron 559.9999939 magnetization augmentation part 34.7466745 magnetization free energy = -0.667281747044E+03 energy without entropy= -0.667281747044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7158341E-01 (-0.8117122E-01) number of electron 559.9999939 magnetization augmentation part 34.7545488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8858 0.8858 free energy = -0.667353330449E+03 energy without entropy= -0.667353330449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4350116E-02 (-0.1710747E-02) number of electron 559.9999939 magnetization augmentation part 34.7489978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 1.0251 1.7775 free energy = -0.667348980333E+03 energy without entropy= -0.667348980333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1393824E-02 (-0.1556846E-02) number of electron 559.9999939 magnetization augmentation part 34.7435960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 2.0836 0.8983 0.8983 free energy = -0.667347586509E+03 energy without entropy= -0.667347586509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8148108E-04 (-0.2586167E-03) number of electron 559.9999939 magnetization augmentation part 34.7451202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 2.3245 1.0048 1.0048 0.8404 free energy = -0.667347505028E+03 energy without entropy= -0.667347505028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1099295E-05 (-0.8678626E-04) number of electron 559.9999939 magnetization augmentation part 34.7451202 magnetization free energy = -0.667347506127E+03 energy without entropy= -0.667347506127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0310 2 -38.5345 3 -38.8354 4 -38.8354 5 -37.7495 6 -39.3622 7 -38.5894 8 -38.5894 9 -43.2171 10 -43.2171 11 -43.6721 12 -43.6721 13 -43.9964 14 -43.9674 15 -43.4621 16 -43.4621 17 -98.0681 18 -98.0681 19 -97.8426 20 -97.8426 21 -99.2631 22 -99.2631 23 -98.7638 24 -98.7638 25 -97.3013 26 -96.8902 27 -96.6381 28 -96.6381 29 -98.0770 30 -97.6955 31 -96.4301 32 -96.4301 33 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0.554E+00 0.166E-02 0.857E-14 0.644E-03 ----------------------------------------------------------------------------------------------- -.540E+02 0.415E-10 0.923E+02 -.355E-12 -.191E-12 0.372E-11 0.540E+02 0.000E+00 -.920E+02 0.561E-01 0.308E-11 -.465E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05308 8.02780 3.85314 -0.029044 0.000000 0.058302 4.51581 8.02780 6.46830 -0.022230 0.000000 -0.018414 5.46118 13.29740 6.25287 0.010136 0.006950 -0.012634 5.46118 2.75820 6.25287 0.010136 -0.006950 -0.012634 1.54774 0.00000 8.30800 -0.047586 0.000000 -0.048276 3.00998 0.00000 3.49394 0.023091 0.000000 -0.013266 3.08755 4.77562 4.52634 0.002496 -0.004651 -0.028573 3.08755 11.27998 4.52634 0.002496 0.004651 -0.028573 8.78008 11.86009 5.22671 0.003680 -0.004531 0.040693 8.78008 4.19551 5.22671 0.003680 0.004531 0.040693 1.87419 3.49738 1.56967 0.132470 -0.090271 -0.092229 1.87419 12.55822 1.56967 0.132470 0.090271 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4.03485 0.059269 -0.028031 0.005842 7.49429 3.11354 3.03112 0.078551 0.014424 -0.005658 7.49429 12.94206 3.03112 0.078551 -0.014424 -0.005658 5.49913 0.00000 5.49508 -0.040972 0.000000 0.032630 4.16156 0.00000 6.31047 0.047279 0.000000 -0.042119 ----------------------------------------------------------------------------------- total drift: 0.025451 0.000000 -0.088103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6210457358 eV energy without entropy= -676.6210457358 energy(sigma->0) = -676.62104574 d Force =-0.7062689E-02[-0.253E-01, 0.112E-01] d Energy =-0.6388987E-02-0.674E-03 d Force = 0.4732945E+02[ 0.477E+02, 0.470E+02] d Ewald = 0.4732989E+02-0.441E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2550412E-01 (-0.1611096E+01) number of electron 559.9999969 magnetization augmentation part 34.7454239 magnetization free energy = -0.667322000907E+03 energy without entropy= -0.667322000907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3318219E-01 (-0.3755308E-01) number of electron 559.9999969 magnetization augmentation part 34.7444741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 0.8802 free energy = -0.667355183095E+03 energy without entropy= -0.667355183095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2007272E-02 (-0.7822348E-03) number of electron 559.9999969 magnetization augmentation part 34.7434858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 1.0224 1.8375 free energy = -0.667353175822E+03 energy without entropy= -0.667353175822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6185799E-03 (-0.7573681E-03) number of electron 559.9999969 magnetization augmentation part 34.7447122 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.1048 0.8839 0.8839 free energy = -0.667352557243E+03 energy without entropy= -0.667352557243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2866950E-04 (-0.1299675E-03) number of electron 559.9999969 magnetization augmentation part 34.7441915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 2.3382 0.8436 0.9879 0.9879 free energy = -0.667352528573E+03 energy without entropy= -0.667352528573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6217131E-05 (-0.4210016E-04) number of electron 559.9999969 magnetization augmentation part 34.7441915 magnetization free energy = -0.667352522356E+03 energy without entropy= -0.667352522356E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0340 2 -38.5420 3 -38.8401 4 -38.8401 5 -37.7528 6 -39.3690 7 -38.5929 8 -38.5929 9 -43.2124 10 -43.2124 11 -43.6814 12 -43.6814 13 -43.9938 14 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1.39091 1.28951 0.47059 0.011232 -0.016987 -0.010325 1.39091 14.76609 0.47059 0.011232 0.016987 -0.010325 2.93134 1.68137 0.34680 0.069622 -0.048739 -0.004488 2.93134 14.37423 0.34680 0.069622 0.048739 -0.004488 7.72936 1.95018 4.03707 0.040171 -0.026066 0.013826 7.72936 14.10542 4.03707 0.040171 0.026066 0.013826 7.48416 3.11632 3.03106 0.087002 -0.003212 0.016479 7.48416 12.93928 3.03106 0.087002 0.003212 0.016479 5.49752 0.00000 5.49790 -0.038190 0.000000 0.054451 4.16221 0.00000 6.31522 0.059011 0.000000 -0.030324 ----------------------------------------------------------------------------------- total drift: 0.090520 0.000000 -0.070342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6293292900 eV energy without entropy= -676.6293292900 energy(sigma->0) = -676.62932929 d Force = 0.8245281E-02[-0.108E-02, 0.176E-01] d Energy = 0.8283554E-02-0.383E-04 d Force =-0.3287849E+02[-0.327E+02,-0.330E+02] d Ewald =-0.3287864E+02 0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4969495E-02 (-0.3574257E+00) number of electron 559.9999958 magnetization augmentation part 34.7408660 magnetization free energy = -0.667357498068E+03 energy without entropy= -0.667357498068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7548327E-02 (-0.8848927E-02) number of electron 559.9999958 magnetization augmentation part 34.7438336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9352 0.9352 free energy = -0.667365046394E+03 energy without entropy= -0.667365046394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5505494E-03 (-0.1990408E-03) number of electron 559.9999958 magnetization augmentation part 34.7423765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 1.1014 1.6877 free energy = -0.667364495845E+03 energy without entropy= -0.667364495845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1555166E-03 (-0.1524073E-03) number of electron 559.9999958 magnetization augmentation part 34.7413006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.0229 0.9781 0.9781 free energy = -0.667364340328E+03 energy without entropy= -0.667364340328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1300652E-04 (-0.2634918E-04) number of electron 559.9999958 magnetization augmentation part 34.7413006 magnetization free energy = -0.667364327322E+03 energy without entropy= -0.667364327322E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0295 2 -38.5353 3 -38.8421 4 -38.8421 5 -37.7656 6 -39.3708 7 -38.5957 8 -38.5957 9 -43.2154 10 -43.2154 11 -43.6793 12 -43.6793 13 -43.9949 14 -43.9532 15 -43.4427 16 -43.4427 17 -98.0717 18 -98.0717 19 -97.8541 20 -97.8541 21 -99.2455 22 -99.2455 23 -98.7704 24 -98.7704 25 -97.3086 26 -96.8976 27 -96.6474 28 -96.6474 29 -98.0788 30 -97.7025 31 -96.4361 32 -96.4361 33 -77.8912 34 -77.8912 35 -77.6658 36 -77.6658 37 -77.7216 38 -77.7216 39 -77.4636 40 -77.4636 41 -77.3552 42 -77.3552 43 -77.3351 44 -77.3351 45 -77.9332 46 -77.9332 47 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-0.010825 -0.020607 5.49780 0.00000 5.49727 -0.016542 0.000000 -0.017577 4.16261 0.00000 6.31272 -0.007916 0.000000 -0.042585 ----------------------------------------------------------------------------------- total drift: 0.063815 0.000000 -0.136695 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6404388416 eV energy without entropy= -676.6404388416 energy(sigma->0) = -676.64043884 d Force = 0.1119604E-01[ 0.733E-02, 0.151E-01] d Energy = 0.1110955E-01 0.865E-04 d Force = 0.1941825E+02[ 0.194E+02, 0.194E+02] d Ewald = 0.1941825E+02-0.823E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011110 1 .order -0.011196 -0.015058 -0.007334 (g-gl).g = 0.500E-01 g.g = 0.593E-01 gl.gl = 0.630E-01 g(Force) = 0.593E-01 g(Stress)= 0.000E+00 ortho = 0.250E-02 gamma = 0.79435 trial = 0.24552 opt step = 0.47866 (harmonic = 0.47866) maximal distance =0.01391829 next E = -676.644007 (d E = -0.01468) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2267079E-02 (-0.3225129E+00) number of electron 559.9999948 magnetization augmentation part 34.7387656 magnetization free energy = -0.667362073249E+03 energy without entropy= -0.667362073249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6908742E-02 (-0.8071511E-02) number of electron 559.9999948 magnetization augmentation part 34.7417752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.667368981991E+03 energy without entropy= -0.667368981991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4560335E-03 (-0.1811222E-03) number of electron 559.9999948 magnetization augmentation part 34.7403867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 1.0890 1.7216 free energy = -0.667368525957E+03 energy without entropy= -0.667368525957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1340581E-03 (-0.1361133E-03) number of electron 559.9999948 magnetization augmentation part 34.7393828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 2.0318 0.9728 0.9728 free energy = -0.667368391899E+03 energy without entropy= -0.667368391899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1246229E-04 (-0.2429832E-04) number of electron 559.9999948 magnetization augmentation part 34.7393828 magnetization free energy = -0.667368379437E+03 energy without entropy= -0.667368379437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0226 2 -38.5250 3 -38.8451 4 -38.8451 5 -37.7813 6 -39.3719 7 -38.5974 8 -38.5974 9 -43.2191 10 -43.2191 11 -43.6768 12 -43.6768 13 -43.9952 14 -43.9386 15 -43.4411 16 -43.4411 17 -98.0758 18 -98.0758 19 -97.8601 20 -97.8601 21 -99.2404 22 -99.2404 23 -98.7665 24 -98.7665 25 -97.3009 26 -96.8869 27 -96.6523 28 -96.6523 29 -98.0812 30 -97.7067 31 -96.4248 32 -96.4248 33 -77.9044 34 -77.9044 35 -77.6546 36 -77.6546 37 -77.7217 38 -77.7217 39 -77.4905 40 -77.4905 41 -77.3386 42 -77.3386 43 -77.3504 44 -77.3504 45 -77.9364 46 -77.9364 47 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-0.024458 -0.057130 5.49806 0.00000 5.49668 0.004132 0.000000 -0.087871 4.16300 0.00000 6.31034 -0.072557 0.000000 -0.055397 ----------------------------------------------------------------------------------- total drift: 0.086883 0.000000 -0.118565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6438194676 eV energy without entropy= -676.6438194676 energy(sigma->0) = -676.64381947 d Force = 0.3576234E-02[ 0.188E-03, 0.696E-02] d Energy = 0.3380626E-02 0.196E-03 d Force = 0.1849463E+02[ 0.185E+02, 0.185E+02] d Ewald = 0.1849464E+02-0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5219584E-02 (-0.3505565E+00) number of electron 559.9999931 magnetization augmentation part 34.7355837 magnetization free energy = -0.667373611484E+03 energy without entropy= -0.667373611484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7731027E-02 (-0.8727330E-02) number of electron 559.9999931 magnetization augmentation part 34.7397515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8906 0.8906 free energy = -0.667381342511E+03 energy without entropy= -0.667381342511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4666160E-03 (-0.1816896E-03) number of electron 559.9999931 magnetization augmentation part 34.7379209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4829 1.0429 1.9230 free energy = -0.667380875895E+03 energy without entropy= -0.667380875895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7692019E-04 (-0.1734038E-03) number of electron 559.9999931 magnetization augmentation part 34.7357407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.1275 0.9786 0.9786 free energy = -0.667380798975E+03 energy without entropy= -0.667380798975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1078926E-04 (-0.3231541E-04) number of electron 559.9999931 magnetization augmentation part 34.7357407 magnetization free energy = -0.667380788185E+03 energy without entropy= -0.667380788185E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0170 2 -38.5223 3 -38.8419 4 -38.8419 5 -37.7834 6 -39.3713 7 -38.5962 8 -38.5962 9 -43.2197 10 -43.2197 11 -43.6774 12 -43.6774 13 -44.0007 14 -43.9355 15 -43.4396 16 -43.4396 17 -98.0768 18 -98.0768 19 -97.8662 20 -97.8662 21 -99.2317 22 -99.2317 23 -98.7693 24 -98.7693 25 -97.3007 26 -96.8833 27 -96.6512 28 -96.6512 29 -98.0814 30 -97.7029 31 -96.4179 32 -96.4179 33 -77.8932 34 -77.8932 35 -77.6657 36 -77.6657 37 -77.7269 38 -77.7269 39 -77.4785 40 -77.4785 41 -77.3538 42 -77.3538 43 -77.3534 44 -77.3534 45 -77.9346 46 -77.9346 47 -77.4103 48 -77.4103 49 -77.0546 50 -79.9929 51 -78.8131 52 -78.8131 53 -77.0354 54 -77.0354 55 -78.8478 56 -78.8478 57 -78.8556 58 -78.8556 59 -79.1540 60 -78.5740 61 -78.5740 62 -78.6595 63 -78.6595 64 -78.7452 65 -78.7452 66 -78.9772 67 -78.9772 68 -78.7180 69 -78.7180 70 -78.1947 71 -78.1947 72 -78.9138 73 -78.9138 74 -78.1705 75 -78.1705 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----------------------------------------------------------------------------------- 8.05030 8.02780 3.85373 -0.020142 0.000000 0.048038 4.51379 8.02780 6.46805 -0.012884 0.000000 -0.015550 5.46108 13.29772 6.25489 0.016961 0.008318 -0.005700 5.46108 2.75788 6.25489 0.016961 -0.008318 -0.005700 1.54582 0.00000 8.30606 -0.035855 0.000000 -0.043850 3.00824 0.00000 3.49156 0.018415 0.000000 -0.024228 3.08695 4.77524 4.52539 -0.009606 0.004503 -0.041356 3.08695 11.28036 4.52539 -0.009606 -0.004503 -0.041356 8.78069 11.86002 5.22748 -0.012546 -0.013799 0.029810 8.78069 4.19558 5.22748 -0.012546 0.013799 0.029810 1.87766 3.49417 1.56731 0.093825 -0.029347 -0.047930 1.87766 12.56143 1.56731 0.093825 0.029347 -0.047930 1.32716 8.02780 1.34839 0.010649 0.000000 0.109774 5.84704 0.00000 1.45587 0.046550 0.000000 0.025391 6.56405 11.84258 9.17446 0.067013 -0.009179 0.020268 6.56405 4.21302 9.17446 0.067013 0.009179 0.020268 8.44518 13.23203 8.03610 -0.024644 -0.049146 -0.007206 8.44518 2.82357 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1.70161 2.33727 4.17845 0.006602 -0.047106 0.052407 1.70161 13.71833 4.17845 0.006602 0.047106 0.052407 0.33283 2.41149 3.30719 0.019250 0.015859 -0.041953 0.33283 13.64411 3.30719 0.019250 -0.015859 -0.041953 4.64108 5.83382 0.99072 0.002734 -0.000393 -0.011421 4.64108 10.22178 0.99072 0.002734 0.000393 -0.011421 5.72248 6.72893 0.37672 -0.013217 -0.021678 0.081562 5.72248 9.32667 0.37672 -0.013217 0.021678 0.081562 1.39805 1.29202 0.45711 0.060267 0.070229 -0.034694 1.39805 14.76358 0.45711 0.060267 -0.070229 -0.034694 2.94065 1.68230 0.34028 -0.007589 0.013183 -0.006361 2.94065 14.37330 0.34028 -0.007589 -0.013183 -0.006361 7.75078 1.94616 4.03464 0.027269 -0.031720 0.012474 7.75078 14.10944 4.03464 0.027269 0.031720 0.012474 7.50091 3.11291 3.03090 0.049974 0.011748 -0.031393 7.50091 12.94269 3.03090 0.049974 -0.011748 -0.031393 5.49838 0.00000 5.49484 0.003493 0.000000 -0.084073 4.16236 0.00000 6.30718 -0.064306 0.000000 -0.054055 ----------------------------------------------------------------------------------- total drift: 0.087690 0.000000 -0.035969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6545407057 eV energy without entropy= -676.6545407057 energy(sigma->0) = -676.65454071 d Force = 0.1086107E-01[ 0.799E-02, 0.137E-01] d Energy = 0.1072124E-01 0.140E-03 d Force = 0.2507433E+02[ 0.251E+02, 0.250E+02] d Ewald = 0.2507433E+02 0.414E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010721 1 .order -0.010861 -0.013732 -0.007990 (g-gl).g = 0.475E-01 g.g = 0.464E-01 gl.gl = 0.593E-01 g(Force) = 0.464E-01 g(Stress)= 0.000E+00 ortho = 0.807E-03 gamma = 0.79988 trial = 0.29215 opt step = 0.69862 (harmonic = 0.69862) maximal distance =0.01794671 next E = -676.660239 (d E = -0.01642) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5906916E-02 (-0.6786489E+00) number of electron 559.9999912 magnetization augmentation part 34.7309150 magnetization free energy = -0.667374892058E+03 energy without entropy= -0.667374892058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1500645E-01 (-0.1692271E-01) number of electron 559.9999912 magnetization augmentation part 34.7368890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8879 0.8879 free energy = -0.667389898513E+03 energy without entropy= -0.667389898513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9139225E-03 (-0.3512273E-03) number of electron 559.9999912 magnetization augmentation part 34.7340976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 1.0429 1.9189 free energy = -0.667388984590E+03 energy without entropy= -0.667388984590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1842908E-03 (-0.3346621E-03) number of electron 559.9999912 magnetization augmentation part 34.7309212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 2.1315 0.9751 0.9751 free energy = -0.667388800299E+03 energy without entropy= -0.667388800299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2647407E-04 (-0.6342562E-04) number of electron 559.9999912 magnetization augmentation part 34.7309212 magnetization free energy = -0.667388773825E+03 energy without entropy= -0.667388773825E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0109 2 -38.5223 3 -38.8353 4 -38.8353 5 -37.7793 6 -39.3697 7 -38.5942 8 -38.5942 9 -43.2197 10 -43.2197 11 -43.6790 12 -43.6790 13 -44.0088 14 -43.9338 15 -43.4376 16 -43.4376 17 -98.0751 18 -98.0751 19 -97.8749 20 -97.8749 21 -99.2201 22 -99.2201 23 -98.7740 24 -98.7740 25 -97.3018 26 -96.8812 27 -96.6473 28 -96.6473 29 -98.0818 30 -97.6993 31 -96.4097 32 -96.4097 33 -77.8776 34 -77.8776 35 -77.6782 36 -77.6782 37 -77.7314 38 -77.7314 39 -77.4599 40 -77.4599 41 -77.3752 42 -77.3752 43 -77.3574 44 -77.3574 45 -77.9306 46 -77.9306 47 -77.4178 48 -77.4178 49 -77.0640 50 -79.9830 51 -78.8114 52 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-.128E-11 -.944E-13 -.313E-12 0.538E+02 0.000E+00 -.927E+02 -.788E-01 -.522E-12 -.597E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.04689 8.02780 3.85195 -0.012218 0.000000 0.045318 4.51123 8.02780 6.46854 -0.005246 0.000000 -0.020094 5.46017 13.29837 6.25862 0.012172 0.010911 -0.008287 5.46017 2.75723 6.25862 0.012172 -0.010911 -0.008287 1.54427 0.00000 8.30481 -0.034201 0.000000 -0.042298 3.00412 0.00000 3.48793 0.018575 0.000000 -0.022802 3.08615 4.77495 4.52514 -0.012686 0.005636 -0.047680 3.08615 11.28065 4.52514 -0.012686 -0.005636 -0.047680 8.78159 11.86001 5.22795 -0.015313 -0.014865 0.032638 8.78159 4.19559 5.22795 -0.015313 0.014865 0.032638 1.87986 3.49225 1.56564 0.088995 0.006059 -0.021116 1.87986 12.56335 1.56564 0.088995 -0.006059 -0.021116 1.32405 8.02780 1.34714 -0.010768 0.000000 0.102530 5.85111 0.00000 1.45959 0.017358 0.000000 0.015210 6.56525 11.84299 9.17681 0.036814 -0.013215 0.024048 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0.00000 5.49228 0.002621 0.000000 -0.076998 4.16148 0.00000 6.30277 -0.052664 0.000000 -0.052041 ----------------------------------------------------------------------------------- total drift: 0.053639 0.000000 0.037887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6601639738 eV energy without entropy= -676.6601639738 energy(sigma->0) = -676.66016397 d Force = 0.5934758E-02[ 0.753E-03, 0.111E-01] d Energy = 0.5623268E-02 0.311E-03 d Force = 0.3497903E+02[ 0.350E+02, 0.349E+02] d Ewald = 0.3497902E+02 0.455E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5565895E-02 (-0.4285329E+00) number of electron 559.9999907 magnetization augmentation part 34.7322576 magnetization free energy = -0.667394366195E+03 energy without entropy= -0.667394366195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9373314E-02 (-0.1032640E-01) number of electron 559.9999907 magnetization augmentation part 34.7354130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8542 0.8542 free energy = -0.667403739508E+03 energy without entropy= -0.667403739508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5192206E-03 (-0.1920948E-03) number of electron 559.9999907 magnetization augmentation part 34.7338323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 1.0202 1.9120 free energy = -0.667403220288E+03 energy without entropy= -0.667403220288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1509449E-03 (-0.1872441E-03) number of electron 559.9999907 magnetization augmentation part 34.7318071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.0889 0.9465 0.9465 free energy = -0.667403069343E+03 energy without entropy= -0.667403069343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2125169E-05 (-0.3415398E-04) number of electron 559.9999907 magnetization augmentation part 34.7318071 magnetization free energy = -0.667403067218E+03 energy without entropy= -0.667403067218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0081 2 -38.5180 3 -38.8278 4 -38.8278 5 -37.7821 6 -39.3738 7 -38.5923 8 -38.5923 9 -43.2175 10 -43.2175 11 -43.6802 12 -43.6802 13 -44.0152 14 -43.9518 15 -43.4327 16 -43.4327 17 -98.0746 18 -98.0746 19 -97.8643 20 -97.8643 21 -99.2179 22 -99.2179 23 -98.7771 24 -98.7771 25 -97.2936 26 -96.8709 27 -96.6483 28 -96.6483 29 -98.0896 30 -97.6895 31 -96.4114 32 -96.4114 33 -77.8601 34 -77.8601 35 -77.6727 36 -77.6727 37 -77.7232 38 -77.7232 39 -77.4724 40 -77.4724 41 -77.3694 42 -77.3694 43 -77.3522 44 -77.3522 45 -77.9304 46 -77.9304 47 -77.4139 48 -77.4139 49 -77.0680 50 -79.9725 51 -78.7978 52 -78.7978 53 -77.0288 54 -77.0288 55 -78.8484 56 -78.8484 57 -78.8514 58 -78.8514 59 -79.1624 60 -78.5817 61 -78.5817 62 -78.6477 63 -78.6477 64 -78.7355 65 -78.7355 66 -78.9642 67 -78.9642 68 -78.7320 69 -78.7320 70 -78.1992 71 -78.1992 72 -78.9001 73 -78.9001 74 -78.1689 75 -78.1689 76 -80.0159 77 -76.7607 78 -79.3305 79 -79.3305 80 -78.2437 81 -78.2437 82 -79.4524 83 -79.4524 84 -79.4907 85 -79.4907 86 -78.4692 87 -41.0905 88 -41.0317 89 -42.6773 90 -44.0063 91 -41.6365 92 -41.6365 93 -42.1676 94 -42.1676 95 -40.8492 96 -40.8492 97 -40.9452 98 -40.9452 99 -42.5234 100 -42.5234 101 -41.5883 102 -41.5883 103 -42.2999 104 -42.2999 105 -41.6539 106 -41.6539 107 -42.3442 108 -42.6378 109 -42.6049 110 -44.0865 111 -40.8063 112 -40.7586 113 -41.9599 114 -41.9599 115 -42.9220 116 -42.9220 117 -41.9167 118 -41.9167 119 -42.3570 120 -42.3570 121 -42.5752 122 -42.5752 123 -42.9532 124 -42.9532 125 -42.9419 126 -42.9419 127 -42.3988 128 -42.3988 129 -42.3853 130 -42.2676 E-fermi : -3.1859 XC(G=0): -4.2167 alpha+bet : -3.3226 Fermi energy: -3.1859414604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.0991 2.00000 2 -31.7293 2.00000 3 -31.5598 2.00000 4 -31.5591 2.00000 5 -31.3537 2.00000 6 -31.3535 2.00000 7 -31.2441 2.00000 8 -30.5172 2.00000 9 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2.00000 109 -11.7125 2.00000 110 -11.6787 2.00000 111 -11.6537 2.00000 112 -11.3450 2.00000 113 -11.3336 2.00000 114 -11.1929 2.00000 115 -11.1744 2.00000 116 -11.1548 2.00000 117 -11.0970 2.00000 118 -11.0584 2.00000 119 -11.0433 2.00000 120 -10.9209 2.00000 121 -10.8197 2.00000 122 -10.7817 2.00000 123 -10.6929 2.00000 124 -10.6902 2.00000 125 -10.5590 2.00000 126 -10.5505 2.00000 127 -10.5303 2.00000 128 -10.4324 2.00000 129 -10.1650 2.00000 130 -10.0414 2.00000 131 -9.9768 2.00000 132 -9.9613 2.00000 133 -9.9505 2.00000 134 -9.9022 2.00000 135 -9.8424 2.00000 136 -9.8413 2.00000 137 -9.8172 2.00000 138 -9.7850 2.00000 139 -9.6702 2.00000 140 -9.6345 2.00000 141 -9.5936 2.00000 142 -9.5424 2.00000 143 -9.5159 2.00000 144 -9.4583 2.00000 145 -9.4325 2.00000 146 -9.3045 2.00000 147 -9.2317 2.00000 148 -9.2089 2.00000 149 -9.1471 2.00000 150 -9.1217 2.00000 151 -9.0822 2.00000 152 -9.0692 2.00000 153 -9.0470 2.00000 154 -8.9669 2.00000 155 -8.9022 2.00000 156 -8.8930 2.00000 157 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0.00000 309 3.4301 0.00000 310 3.4858 0.00000 311 3.4869 0.00000 312 3.5354 0.00000 313 3.5938 0.00000 314 3.6135 0.00000 315 3.6332 0.00000 316 3.7042 0.00000 317 3.7533 0.00000 318 3.7568 0.00000 319 3.7778 0.00000 320 3.7810 0.00000 321 3.8290 0.00000 322 3.8479 0.00000 323 3.8923 0.00000 324 3.9172 0.00000 325 3.9238 0.00000 326 3.9628 0.00000 327 3.9728 0.00000 328 4.0280 0.00000 329 4.0518 0.00000 330 4.0681 0.00000 331 4.0815 0.00000 332 4.1280 0.00000 333 4.1493 0.00000 334 4.1761 0.00000 335 4.1900 0.00000 336 4.1912 0.00000 337 4.2117 0.00000 338 4.2799 0.00000 339 4.2814 0.00000 340 4.3531 0.00000 341 4.3585 0.00000 342 4.3928 0.00000 343 4.4156 0.00000 344 4.4301 0.00000 345 4.4576 0.00000 346 4.4921 0.00000 347 4.5079 0.00000 348 4.5161 0.00000 349 4.5522 0.00000 350 4.5585 0.00000 351 4.5862 0.00000 352 4.6432 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.0991 2.00000 2 -31.7293 2.00000 3 -31.5598 2.00000 4 -31.5591 2.00000 5 -31.3537 2.00000 6 -31.3535 2.00000 7 -31.2441 2.00000 8 -30.5172 2.00000 9 -27.7371 2.00000 10 -27.7257 2.00000 11 -27.1263 2.00000 12 -27.1192 2.00000 13 -26.4880 2.00000 14 -26.4879 2.00000 15 -26.1888 2.00000 16 -26.1886 2.00000 17 -24.5424 2.00000 18 -24.5393 2.00000 19 -24.1527 2.00000 20 -24.1432 2.00000 21 -24.0961 2.00000 22 -24.0750 2.00000 23 -23.8266 2.00000 24 -23.8214 2.00000 25 -23.7386 2.00000 26 -23.6724 2.00000 27 -23.6591 2.00000 28 -23.5967 2.00000 29 -23.5315 2.00000 30 -23.4365 2.00000 31 -23.4181 2.00000 32 -23.3965 2.00000 33 -23.3871 2.00000 34 -23.3351 2.00000 35 -23.3318 2.00000 36 -23.2003 2.00000 37 -23.1892 2.00000 38 -23.1883 2.00000 39 -23.0863 2.00000 40 -23.0802 2.00000 41 -22.9661 2.00000 42 -22.9326 2.00000 43 -22.9169 2.00000 44 -22.8916 2.00000 45 -22.8665 2.00000 46 -22.8207 2.00000 47 -22.4941 2.00000 48 -22.4925 2.00000 49 -22.3838 2.00000 50 -22.3834 2.00000 51 -22.0950 2.00000 52 -22.0948 2.00000 53 -22.0573 2.00000 54 -22.0529 2.00000 55 -21.9853 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-11.9191 2.00000 106 -11.8411 2.00000 107 -11.7969 2.00000 108 -11.7612 2.00000 109 -11.7134 2.00000 110 -11.6731 2.00000 111 -11.6538 2.00000 112 -11.3505 2.00000 113 -11.3464 2.00000 114 -11.1870 2.00000 115 -11.1643 2.00000 116 -11.1493 2.00000 117 -11.1359 2.00000 118 -11.0556 2.00000 119 -11.0293 2.00000 120 -10.8979 2.00000 121 -10.8248 2.00000 122 -10.7748 2.00000 123 -10.7319 2.00000 124 -10.6926 2.00000 125 -10.5461 2.00000 126 -10.5391 2.00000 127 -10.5275 2.00000 128 -10.4134 2.00000 129 -10.1790 2.00000 130 -10.0370 2.00000 131 -9.9570 2.00000 132 -9.9495 2.00000 133 -9.9433 2.00000 134 -9.9210 2.00000 135 -9.8600 2.00000 136 -9.8492 2.00000 137 -9.8154 2.00000 138 -9.8084 2.00000 139 -9.6343 2.00000 140 -9.6013 2.00000 141 -9.5881 2.00000 142 -9.5808 2.00000 143 -9.5605 2.00000 144 -9.5485 2.00000 145 -9.5187 2.00000 146 -9.2798 2.00000 147 -9.2335 2.00000 148 -9.2243 2.00000 149 -9.1155 2.00000 150 -9.0801 2.00000 151 -9.0567 2.00000 152 -8.9999 2.00000 153 -8.9850 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2.00000 254 -4.5852 2.00000 255 -4.5707 2.00000 256 -4.4726 2.00000 257 -4.4216 2.00000 258 -4.4120 2.00000 259 -4.3531 2.00000 260 -4.2834 2.00000 261 -4.2297 2.00000 262 -4.2221 2.00000 263 -4.2075 2.00000 264 -4.1579 2.00000 265 -4.1553 2.00000 266 -4.1454 2.00000 267 -4.1379 2.00000 268 -4.1105 2.00000 269 -4.1078 2.00000 270 -4.0951 2.00000 271 -4.0522 2.00000 272 -4.0016 2.00000 273 -3.9697 2.00000 274 -3.8306 2.00000 275 -3.8145 2.00000 276 -3.7385 2.00000 277 -3.7206 2.00000 278 -3.6861 2.00000 279 -3.6575 2.00000 280 -3.4392 2.00000 281 0.8118 0.00000 282 0.8598 0.00000 283 1.3121 0.00000 284 1.3542 0.00000 285 1.4752 0.00000 286 1.7472 0.00000 287 1.7879 0.00000 288 1.8449 0.00000 289 1.9681 0.00000 290 2.2292 0.00000 291 2.3433 0.00000 292 2.4078 0.00000 293 2.5194 0.00000 294 2.5371 0.00000 295 2.7765 0.00000 296 2.8690 0.00000 297 2.8938 0.00000 298 3.0039 0.00000 299 3.0260 0.00000 300 3.0521 0.00000 301 3.0908 0.00000 302 3.1724 0.00000 303 3.2052 0.00000 304 3.2262 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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 -14.601 -0.645 0.000 -0.000 -0.002 0.000 -0.000 -0.002 -0.645 -1.633 0.000 -0.001 -0.004 0.000 -0.001 -0.004 0.000 0.000 -17.713 0.000 -0.000 -17.433 0.000 -0.000 -0.000 -0.001 0.000 -17.719 0.002 0.000 -17.439 0.002 -0.002 -0.004 -0.000 0.002 -17.711 -0.000 0.002 -17.431 0.000 0.000 -17.433 0.000 -0.000 -17.150 0.000 -0.000 -0.000 -0.001 0.000 -17.439 0.002 0.000 -17.156 0.002 -0.002 -0.004 -0.000 0.002 -17.431 -0.000 0.002 -17.148 -0.000 -0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.000 0.000 0.000 -0.001 0.000 -0.000 -0.001 0.000 -0.000 -0.003 -0.001 -0.000 -0.000 0.002 -0.000 -0.000 0.002 0.002 0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 0.001 0.000 -0.000 0.000 -0.003 -0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.011 -0.048 0.000 0.011 0.050 0.000 0.000 0.002 -0.001 -0.001 -0.005 0.227 0.000 -0.003 0.180 0.000 0.008 -0.150 0.000 0.000 -0.013 0.001 0.007 0.000 0.000 3.384 0.000 0.000 -1.372 0.000 0.000 0.037 0.021 0.000 0.000 0.000 -0.011 -0.003 0.000 2.713 0.030 0.000 -0.784 -0.012 0.000 0.000 -0.019 -0.007 -0.004 -0.048 0.180 0.000 0.030 3.682 0.000 -0.012 -1.651 0.000 0.000 -0.041 0.006 0.033 0.000 0.000 -1.372 0.000 0.000 1.373 0.000 0.000 -0.030 -0.017 0.000 0.000 0.000 0.011 0.008 0.000 -0.784 -0.012 0.000 0.864 -0.005 0.000 0.000 0.018 0.010 0.003 0.050 -0.150 0.000 -0.012 -1.651 0.000 -0.005 1.631 0.000 0.000 0.033 -0.005 -0.024 0.000 0.000 0.037 0.000 0.000 -0.030 0.000 0.000 0.010 -0.000 0.000 0.000 0.000 0.000 0.000 0.021 0.000 0.000 -0.017 0.000 0.000 -0.000 0.003 0.000 0.000 0.000 0.002 -0.013 0.000 -0.019 -0.041 0.000 0.018 0.033 0.000 0.000 0.007 -0.002 -0.000 -0.001 0.001 0.000 -0.007 0.006 0.000 0.010 -0.005 0.000 0.000 -0.002 0.004 0.001 -0.001 0.007 0.000 -0.004 0.033 0.000 0.003 -0.024 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252040 Edisp (eV): -9.26965 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 98146.75951 97087.44646************ -0.00000 -0.00000 650.67125 Hartree107004.20903106783.88607-96315.07412 0.00000 -0.00000 394.55919 E(xc) -2504.19395 -2508.49610 -2506.97775 0.00000 -0.00000 2.68297 Local ************************198690.85430 -0.00000 -0.00000 -983.34775 n-local -662.31122 -680.63940 -680.71276 -0.00000 -0.00000 -4.80467 augment 147.03101 165.46578 161.52333 0.00000 0.00000 -3.13774 Kinetic 10068.73163 10358.87420 10273.49917 0.00000 0.00000 -58.19226 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.65091 -9.70675 -8.50706 0.00000 -0.00000 0.56069 ------------------------------------------------------------------------------------- Total -2.75077 5.51532 -2.41910 0.00000 0.00000 -1.00832 in kB -1.24296 2.49214 -1.09309 0.00000 0.00000 -0.45562 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.04409 8.02780 3.85123 -0.003023 0.000000 0.049817 4.50917 8.02780 6.46863 -0.004646 0.000000 -0.018832 5.45964 13.29903 6.26137 0.010121 0.006425 -0.007037 5.45964 2.75657 6.26137 0.010121 -0.006425 -0.007037 1.54258 0.00000 8.30324 -0.031799 0.000000 -0.046023 3.00120 0.00000 3.48481 0.013835 0.000000 -0.012952 3.08535 4.77481 4.52427 -0.013341 0.004357 -0.047448 3.08535 11.28079 4.52427 -0.013341 -0.004357 -0.047448 8.78207 11.85978 5.22878 -0.012938 -0.009916 0.039405 8.78207 4.19582 5.22878 -0.012938 0.009916 0.039405 1.88283 3.49086 1.56405 0.053158 0.034959 0.002799 1.88283 12.56474 1.56405 0.053158 -0.034959 0.002799 1.32150 8.02780 1.34765 -0.024798 0.000000 0.091204 5.85451 0.00000 1.46268 0.002006 0.000000 0.001936 6.56669 11.84312 9.17897 -0.002009 -0.013241 0.017072 6.56669 4.21248 9.17897 -0.002009 0.013241 0.017072 8.44436 13.22933 8.03892 0.012941 0.030821 -0.018695 8.44436 2.82627 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1.70444 2.33648 4.17338 -0.015647 -0.048977 0.046388 1.70444 13.71912 4.17338 -0.015647 0.048977 0.046388 0.33385 2.42198 3.30309 -0.036967 -0.001192 -0.023673 0.33385 13.63362 3.30309 -0.036967 0.001192 -0.023673 4.62695 5.82028 0.98077 -0.004712 0.001341 -0.006215 4.62695 10.23532 0.98077 -0.004712 -0.001341 -0.006215 5.71183 6.72603 0.39068 -0.024036 -0.019106 0.079611 5.71183 9.32957 0.39068 -0.024036 0.019106 0.079611 1.40616 1.29675 0.44490 0.004300 0.016510 -0.017874 1.40616 14.75885 0.44490 0.004300 -0.016510 -0.017874 2.94810 1.68344 0.33480 -0.014460 0.028916 -0.005317 2.94810 14.37216 0.33480 -0.014460 -0.028916 -0.005317 7.76922 1.94188 4.03312 0.002051 -0.063095 0.015152 7.76922 14.11372 4.03312 0.002051 0.063095 0.015152 7.51629 3.11064 3.02949 0.059016 -0.008764 -0.001676 7.51629 12.94496 3.02949 0.059016 0.008764 -0.001676 5.49920 0.00000 5.48920 -0.019021 0.000000 -0.001339 4.16004 0.00000 6.29863 0.007098 0.000000 -0.037593 ----------------------------------------------------------------------------------- total drift: 0.033019 0.000000 0.035683 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6727154032 eV energy without entropy= -676.6727154032 energy(sigma->0) = -676.67271540 d Force = 0.1270084E-01[ 0.962E-02, 0.158E-01] d Energy = 0.1255143E-01 0.149E-03 d Force = 0.2401583E+02[ 0.241E+02, 0.240E+02] d Ewald = 0.2401584E+02-0.937E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012551 1 .order -0.012701 -0.015780 -0.009622 (g-gl).g = 0.489E-01 g.g = 0.511E-01 gl.gl = 0.464E-01 g(Force) = 0.511E-01 g(Stress)= 0.000E+00 ortho = 0.185E-02 gamma = 1.05451 trial = 0.29770 opt step = 0.76278 (harmonic = 0.76278) maximal distance =0.02047832 next E = -676.680381 (d E = -0.02022) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1086886E-01 (-0.1046488E+01) number of electron 559.9999914 magnetization augmentation part 34.7326790 magnetization free energy = -0.667392200480E+03 energy without entropy= -0.667392200480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2287656E-01 (-0.2521948E-01) number of electron 559.9999914 magnetization augmentation part 34.7377667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 0.8489 free energy = -0.667415077040E+03 energy without entropy= -0.667415077040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1279723E-02 (-0.4762318E-03) number of electron 559.9999914 magnetization augmentation part 34.7348960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 1.0207 1.9103 free energy = -0.667413797316E+03 energy without entropy= -0.667413797316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4226586E-03 (-0.4760775E-03) number of electron 559.9999914 magnetization augmentation part 34.7314011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.0972 0.9328 0.9328 free energy = -0.667413374658E+03 energy without entropy= -0.667413374658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9032410E-05 (-0.8716106E-04) number of electron 559.9999914 magnetization augmentation part 34.7314011 magnetization free energy = -0.667413365625E+03 energy without entropy= -0.667413365625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.0054 2 -38.5091 3 -38.8157 4 -38.8157 5 -37.7901 6 -39.3817 7 -38.5896 8 -38.5896 9 -43.2140 10 -43.2140 11 -43.6825 12 -43.6825 13 -44.0268 14 -43.9817 15 -43.4242 16 -43.4242 17 -98.0743 18 -98.0743 19 -97.8498 20 -97.8498 21 -99.2127 22 -99.2127 23 -98.7829 24 -98.7829 25 -97.2813 26 -96.8540 27 -96.6506 28 -96.6506 29 -98.1010 30 -97.6758 31 -96.4138 32 -96.4138 33 -77.8315 34 -77.8315 35 -77.6644 36 -77.6644 37 -77.7109 38 -77.7109 39 -77.4916 40 -77.4916 41 -77.3604 42 -77.3604 43 -77.3434 44 -77.3434 45 -77.9312 46 -77.9312 47 -77.4077 48 -77.4077 49 -77.0698 50 -79.9582 51 -78.7766 52 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XC(G=0): -4.2209 alpha+bet : -3.3226 Fermi energy: -3.1875934324 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1067 2.00000 2 -31.7266 2.00000 3 -31.5478 2.00000 4 -31.5471 2.00000 5 -31.3508 2.00000 6 -31.3507 2.00000 7 -31.2353 2.00000 8 -30.5248 2.00000 9 -27.7172 2.00000 10 -27.7059 2.00000 11 -27.1231 2.00000 12 -27.1158 2.00000 13 -26.4925 2.00000 14 -26.4923 2.00000 15 -26.1795 2.00000 16 -26.1792 2.00000 17 -24.5704 2.00000 18 -24.5077 2.00000 19 -24.1596 2.00000 20 -24.1333 2.00000 21 -24.1274 2.00000 22 -24.1233 2.00000 23 -23.8093 2.00000 24 -23.8041 2.00000 25 -23.7815 2.00000 26 -23.6505 2.00000 27 -23.6442 2.00000 28 -23.5963 2.00000 29 -23.5213 2.00000 30 -23.4519 2.00000 31 -23.4303 2.00000 32 -23.3932 2.00000 33 -23.3872 2.00000 34 -23.3061 2.00000 35 -23.3029 2.00000 36 -23.1757 2.00000 37 -23.1693 2.00000 38 -23.1684 2.00000 39 -23.0824 2.00000 40 -23.0725 2.00000 41 -22.9534 2.00000 42 -22.9265 2.00000 43 -22.9130 2.00000 44 -22.8890 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0.00000 294 2.7466 0.00000 295 2.8398 0.00000 296 2.8989 0.00000 297 2.9275 0.00000 298 2.9430 0.00000 299 3.0860 0.00000 300 3.0861 0.00000 301 3.1106 0.00000 302 3.1298 0.00000 303 3.1574 0.00000 304 3.1826 0.00000 305 3.2390 0.00000 306 3.2462 0.00000 307 3.3562 0.00000 308 3.4256 0.00000 309 3.4295 0.00000 310 3.4869 0.00000 311 3.4869 0.00000 312 3.5316 0.00000 313 3.5984 0.00000 314 3.6019 0.00000 315 3.6370 0.00000 316 3.7046 0.00000 317 3.7536 0.00000 318 3.7585 0.00000 319 3.7748 0.00000 320 3.7852 0.00000 321 3.8337 0.00000 322 3.8493 0.00000 323 3.8860 0.00000 324 3.9163 0.00000 325 3.9219 0.00000 326 3.9602 0.00000 327 3.9675 0.00000 328 4.0318 0.00000 329 4.0513 0.00000 330 4.0703 0.00000 331 4.0823 0.00000 332 4.1234 0.00000 333 4.1447 0.00000 334 4.1714 0.00000 335 4.1873 0.00000 336 4.1880 0.00000 337 4.2095 0.00000 338 4.2782 0.00000 339 4.2804 0.00000 340 4.3542 0.00000 341 4.3553 0.00000 342 4.3944 0.00000 343 4.4107 0.00000 344 4.4292 0.00000 345 4.4552 0.00000 346 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0.938E+02 -.583E-12 0.143E-12 0.551E-11 0.556E+02 0.000E+00 -.936E+02 -.620E-01 0.384E-11 -.179E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.03970 8.02780 3.85011 0.018661 0.000000 0.057004 4.50596 8.02780 6.46877 0.001442 0.000000 -0.014932 5.45881 13.30006 6.26568 0.011081 -0.000477 -0.007204 5.45881 2.75554 6.26568 0.011081 0.000477 -0.007204 1.53995 0.00000 8.30079 -0.029747 0.000000 -0.039784 2.99665 0.00000 3.47992 0.008580 0.000000 -0.001336 3.08409 4.77459 4.52290 -0.015385 0.004352 -0.047858 3.08409 11.28101 4.52290 -0.015385 -0.004352 -0.047858 8.78281 11.85942 5.23008 -0.010510 -0.002014 0.048887 8.78281 4.19618 5.23008 -0.010510 0.002014 0.048887 1.88748 3.48869 1.56157 0.006864 0.087788 0.029793 1.88748 12.56691 1.56157 0.006864 -0.087788 0.029793 1.31751 8.02780 1.34844 -0.038997 0.000000 0.066812 5.85981 0.00000 1.46750 -0.018927 0.000000 -0.012151 6.56896 11.84332 9.18234 -0.064077 -0.015815 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5.48439 -0.052742 0.000000 0.115180 4.15779 0.00000 6.29215 0.097799 0.000000 -0.014870 ----------------------------------------------------------------------------------- total drift: 0.067708 0.000000 0.020239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6802628267 eV energy without entropy= -676.6802628267 energy(sigma->0) = -676.68026283 d Force = 0.7559263E-02[ 0.871E-04, 0.150E-01] d Energy = 0.7547423E-02 0.118E-04 d Force = 0.3767402E+02[ 0.378E+02, 0.376E+02] d Ewald = 0.3767407E+02-0.506E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3626144E-02 (-0.4710335E+00) number of electron 559.9999930 magnetization augmentation part 34.7332174 magnetization free energy = -0.667417000802E+03 energy without entropy= -0.667417000802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1056361E-01 (-0.1181103E-01) number of electron 559.9999930 magnetization augmentation part 34.7345758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 0.8841 free energy = -0.667427564413E+03 energy without entropy= -0.667427564413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5653995E-03 (-0.2391330E-03) number of electron 559.9999930 magnetization augmentation part 34.7334911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 1.0683 1.8037 free energy = -0.667426999014E+03 energy without entropy= -0.667426999014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1269800E-03 (-0.2129769E-03) number of electron 559.9999930 magnetization augmentation part 34.7325864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.0335 1.0077 0.9074 free energy = -0.667426872034E+03 energy without entropy= -0.667426872034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2870045E-05 (-0.3710136E-04) number of electron 559.9999930 magnetization augmentation part 34.7325864 magnetization free energy = -0.667426874904E+03 energy without entropy= -0.667426874904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- 8.03712 8.02780 3.85006 0.025664 0.000000 0.055978 4.50392 8.02780 6.46869 0.003644 0.000000 -0.010038 5.45841 13.30071 6.26835 0.006012 0.000762 -0.009363 5.45841 2.75489 6.26835 0.006012 -0.000762 -0.009363 1.53792 0.00000 8.29875 -0.028909 0.000000 -0.033131 2.99384 0.00000 3.47679 0.008721 0.000000 -0.001090 3.08311 4.77449 4.52146 -0.015541 0.006433 -0.043608 3.08311 11.28111 4.52146 -0.015541 -0.006433 -0.043608 8.78315 11.85917 5.23148 -0.004527 -0.004264 0.048764 8.78315 4.19643 5.23148 -0.004527 0.004264 0.048764 1.89053 3.48834 1.56033 -0.010730 0.093696 0.036958 1.89053 12.56726 1.56033 -0.010730 -0.093696 0.036958 1.31450 8.02780 1.34973 -0.035664 0.000000 0.050953 5.86297 0.00000 1.47044 -0.042799 0.000000 -0.017559 6.56965 11.84326 9.18457 -0.097180 -0.016475 0.002691 6.56965 4.21234 9.18457 -0.097180 0.016475 0.002691 8.44401 13.22739 8.04149 -0.059849 -0.032274 0.001971 8.44401 2.82821 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2.33400 4.16927 -0.048179 -0.036871 0.001893 1.70712 13.72160 4.16927 -0.048179 0.036871 0.001893 0.33382 2.43365 3.29775 0.022230 -0.001037 -0.015692 0.33382 13.62195 3.29775 0.022230 0.001037 -0.015692 4.61106 5.80521 0.96948 -0.021122 0.025601 -0.024391 4.61106 10.25039 0.96948 -0.021122 -0.025601 -0.024391 5.69909 6.72214 0.40886 -0.024385 -0.005911 0.069049 5.69909 9.33346 0.40886 -0.024385 0.005911 0.069049 1.41542 1.30265 0.43065 -0.043494 -0.045009 -0.001222 1.41542 14.75295 0.43065 -0.043494 0.045009 -0.001222 2.95580 1.68570 0.32849 0.113991 -0.022243 0.014693 2.95580 14.36990 0.32849 0.113991 0.022243 0.014693 7.78981 1.93495 4.03195 0.011148 0.018874 -0.016763 7.78981 14.12065 4.03195 0.011148 -0.018874 -0.016763 7.53540 3.10783 3.02788 0.034882 -0.017637 -0.003498 7.53540 12.94777 3.02788 0.034882 0.017637 -0.003498 5.49955 0.00000 5.48267 -0.033582 0.000000 0.068961 4.15750 0.00000 6.28783 0.061000 0.000000 -0.015827 ----------------------------------------------------------------------------------- total drift: 0.148188 0.000000 0.041941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6916006063 eV energy without entropy= -676.6916006063 energy(sigma->0) = -676.69160061 d Force = 0.1117282E-01[ 0.828E-02, 0.141E-01] d Energy = 0.1133778E-01-0.165E-03 d Force = 0.2399483E+02[ 0.240E+02, 0.240E+02] d Ewald = 0.2399486E+02-0.291E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011338 1 .order -0.011173 -0.014061 -0.008285 (g-gl).g = 0.621E-01 g.g = 0.573E-01 gl.gl = 0.511E-01 g(Force) = 0.573E-01 g(Stress)= 0.000E+00 ortho = 0.187E-03 gamma = 1.21662 trial = 0.24426 opt step = 0.59461 (harmonic = 0.59461) maximal distance =0.01974114 next E = -676.697377 (d E = -0.01711) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1127141E-01 (-0.9691095E+00) number of electron 559.9999955 magnetization augmentation part 34.7335914 magnetization free energy = -0.667415600621E+03 energy without entropy= -0.667415600621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2165419E-01 (-0.2419488E-01) number of electron 559.9999955 magnetization augmentation part 34.7354323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 0.8834 free energy = -0.667437254808E+03 energy without entropy= -0.667437254808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1213376E-02 (-0.4912675E-03) number of electron 559.9999955 magnetization augmentation part 34.7335414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 1.0719 1.7912 free energy = -0.667436041433E+03 energy without entropy= -0.667436041433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3303016E-03 (-0.4333081E-03) number of electron 559.9999955 magnetization augmentation part 34.7321713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.0432 1.0106 0.9018 free energy = -0.667435711131E+03 energy without entropy= -0.667435711131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5421811E-05 (-0.7494206E-04) number of electron 559.9999955 magnetization augmentation part 34.7321713 magnetization free energy = -0.667435705709E+03 energy without entropy= -0.667435705709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9945 2 -38.4852 3 -38.8198 4 -38.8198 5 -37.7938 6 -39.3932 7 -38.5889 8 -38.5889 9 -43.2131 10 -43.2131 11 -43.6805 12 -43.6805 13 -44.0295 14 -43.9978 15 -43.4359 16 -43.4359 17 -98.0875 18 -98.0875 19 -97.8114 20 -97.8114 21 -99.2159 22 -99.2159 23 -98.7796 24 -98.7796 25 -97.2611 26 -96.8382 27 -96.6554 28 -96.6554 29 -98.1179 30 -97.6685 31 -96.4153 32 -96.4153 33 -77.8409 34 -77.8409 35 -77.6687 36 -77.6687 37 -77.7371 38 -77.7371 39 -77.4814 40 -77.4814 41 -77.3020 42 -77.3020 43 -77.2909 44 -77.2909 45 -77.9580 46 -77.9580 47 -77.3863 48 -77.3863 49 -77.0771 50 -79.9308 51 -78.7553 52 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0.853E-13 0.460E-12 0.206E-11 0.558E+02 0.000E+00 -.933E+02 0.107E-01 -.538E-11 0.325E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.03342 8.02780 3.84999 0.033650 0.000000 0.054035 4.50100 8.02780 6.46857 -0.002429 0.000000 -0.004265 5.45783 13.30165 6.27217 -0.003781 -0.005384 -0.014614 5.45783 2.75395 6.27217 -0.003781 0.005384 -0.014614 1.53500 0.00000 8.29583 -0.028972 0.000000 -0.026805 2.98981 0.00000 3.47229 0.006815 0.000000 0.003166 3.08170 4.77436 4.51940 -0.010854 0.009293 -0.035374 3.08170 11.28124 4.51940 -0.010854 -0.009293 -0.035374 8.78365 11.85881 5.23350 0.004765 -0.006544 0.047016 8.78365 4.19679 5.23350 0.004765 0.006544 0.047016 1.89490 3.48783 1.55856 -0.026457 0.105590 0.042174 1.89490 12.56777 1.55856 -0.026457 -0.105590 0.042174 1.31019 8.02780 1.35159 -0.039363 0.000000 0.020487 5.86751 0.00000 1.47466 -0.072628 0.000000 -0.021631 6.57064 11.84317 9.18777 -0.140388 -0.019817 -0.000417 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5.48021 -0.005033 0.000000 0.001332 4.15709 0.00000 6.28164 0.008108 0.000000 -0.017477 ----------------------------------------------------------------------------------- total drift: 0.240315 0.000000 0.055360 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6973103117 eV energy without entropy= -676.6973103117 energy(sigma->0) = -676.69731031 d Force = 0.5576760E-02[-0.730E-03, 0.119E-01] d Energy = 0.5709705E-02-0.133E-03 d Force = 0.3456994E+02[ 0.347E+02, 0.345E+02] d Ewald = 0.3457002E+02-0.825E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1705068E-02 (-0.6754648E+00) number of electron 559.9999975 magnetization augmentation part 34.7341682 magnetization free energy = -0.667437416199E+03 energy without entropy= -0.667437416199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1516524E-01 (-0.1682532E-01) number of electron 559.9999975 magnetization augmentation part 34.7352074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 0.8464 free energy = -0.667452581444E+03 energy without entropy= -0.667452581444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6965799E-03 (-0.3163195E-03) number of electron 559.9999975 magnetization augmentation part 34.7342333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 1.1171 1.5725 free energy = -0.667451884864E+03 energy without entropy= -0.667451884864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1988311E-03 (-0.2659292E-03) number of electron 559.9999975 magnetization augmentation part 34.7333002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.8879 1.0872 0.8876 free energy = -0.667451686033E+03 energy without entropy= -0.667451686033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1810679E-04 (-0.4528925E-04) number of electron 559.9999975 magnetization augmentation part 34.7333002 magnetization free energy = -0.667451704139E+03 energy without entropy= -0.667451704139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9948 2 -38.4798 3 -38.8194 4 -38.8194 5 -37.7944 6 -39.3947 7 -38.5892 8 -38.5892 9 -43.2157 10 -43.2157 11 -43.6793 12 -43.6793 13 -44.0354 14 -43.9883 15 -43.4368 16 -43.4368 17 -98.0905 18 -98.0905 19 -97.8103 20 -97.8103 21 -99.2134 22 -99.2134 23 -98.7779 24 -98.7779 25 -97.2692 26 -96.8361 27 -96.6525 28 -96.6525 29 -98.1113 30 -97.6689 31 -96.4102 32 -96.4102 33 -77.8486 34 -77.8486 35 -77.6734 36 -77.6734 37 -77.7430 38 -77.7430 39 -77.4865 40 -77.4865 41 -77.3159 42 -77.3159 43 -77.2790 44 -77.2790 45 -77.9544 46 -77.9544 47 -77.3729 48 -77.3729 49 -77.0866 50 -79.9256 51 -78.7561 52 -78.7561 53 -77.0200 54 -77.0200 55 -78.8616 56 -78.8616 57 -78.8352 58 -78.8352 59 -79.1703 60 -78.5949 61 -78.5949 62 -78.6377 63 -78.6377 64 -78.7282 65 -78.7282 66 -78.9581 67 -78.9581 68 -78.7306 69 -78.7306 70 -78.1994 71 -78.1994 72 -78.8828 73 -78.8828 74 -78.1749 75 -78.1749 76 -80.0085 77 -76.7708 78 -79.2744 79 -79.2744 80 -78.2335 81 -78.2335 82 -79.4716 83 -79.4716 84 -79.5194 85 -79.5194 86 -78.5003 87 -41.1162 88 -41.0399 89 -42.6255 90 -43.9588 91 -41.5527 92 -41.5527 93 -42.1147 94 -42.1147 95 -40.8325 96 -40.8325 97 -40.8909 98 -40.8909 99 -42.5308 100 -42.5308 101 -41.6219 102 -41.6219 103 -42.2873 104 -42.2873 105 -41.6317 106 -41.6317 107 -42.3912 108 -42.6516 109 -42.6026 110 -44.0869 111 -40.8288 112 -40.7674 113 -41.8962 114 -41.8962 115 -42.8104 116 -42.8104 117 -41.9167 118 -41.9167 119 -42.3353 120 -42.3353 121 -42.5897 122 -42.5897 123 -42.9964 124 -42.9964 125 -42.9405 126 -42.9405 127 -42.4368 128 -42.4368 129 -42.4288 130 -42.3132 E-fermi : -3.2057 XC(G=0): -4.2233 alpha+bet : -3.3226 Fermi energy: -3.2057282022 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1192 2.00000 2 -31.7160 2.00000 3 -31.5512 2.00000 4 -31.5504 2.00000 5 -31.3496 2.00000 6 -31.3494 2.00000 7 -31.2061 2.00000 8 -30.5287 2.00000 9 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2.00000 109 -11.6938 2.00000 110 -11.6814 2.00000 111 -11.6504 2.00000 112 -11.3502 2.00000 113 -11.3390 2.00000 114 -11.1577 2.00000 115 -11.1502 2.00000 116 -11.1318 2.00000 117 -11.0920 2.00000 118 -11.0697 2.00000 119 -11.0163 2.00000 120 -10.9148 2.00000 121 -10.8138 2.00000 122 -10.7493 2.00000 123 -10.6809 2.00000 124 -10.6807 2.00000 125 -10.5479 2.00000 126 -10.5376 2.00000 127 -10.5007 2.00000 128 -10.4104 2.00000 129 -10.1690 2.00000 130 -10.0451 2.00000 131 -9.9751 2.00000 132 -9.9596 2.00000 133 -9.9116 2.00000 134 -9.9033 2.00000 135 -9.8470 2.00000 136 -9.8443 2.00000 137 -9.7961 2.00000 138 -9.7647 2.00000 139 -9.6759 2.00000 140 -9.6397 2.00000 141 -9.6358 2.00000 142 -9.5323 2.00000 143 -9.5016 2.00000 144 -9.4356 2.00000 145 -9.4141 2.00000 146 -9.3194 2.00000 147 -9.2093 2.00000 148 -9.1887 2.00000 149 -9.1456 2.00000 150 -9.1002 2.00000 151 -9.0924 2.00000 152 -9.0705 2.00000 153 -9.0470 2.00000 154 -8.9705 2.00000 155 -8.8828 2.00000 156 -8.8756 2.00000 157 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0.00000 309 3.4269 0.00000 310 3.4834 0.00000 311 3.4952 0.00000 312 3.5227 0.00000 313 3.5799 0.00000 314 3.5987 0.00000 315 3.6416 0.00000 316 3.7104 0.00000 317 3.7511 0.00000 318 3.7574 0.00000 319 3.7663 0.00000 320 3.7776 0.00000 321 3.8411 0.00000 322 3.8521 0.00000 323 3.8905 0.00000 324 3.9148 0.00000 325 3.9254 0.00000 326 3.9613 0.00000 327 3.9737 0.00000 328 4.0267 0.00000 329 4.0645 0.00000 330 4.0734 0.00000 331 4.0844 0.00000 332 4.1179 0.00000 333 4.1501 0.00000 334 4.1707 0.00000 335 4.1843 0.00000 336 4.1851 0.00000 337 4.2074 0.00000 338 4.2813 0.00000 339 4.2910 0.00000 340 4.3554 0.00000 341 4.3674 0.00000 342 4.3974 0.00000 343 4.4069 0.00000 344 4.4335 0.00000 345 4.4610 0.00000 346 4.4900 0.00000 347 4.5049 0.00000 348 4.5172 0.00000 349 4.5578 0.00000 350 4.5631 0.00000 351 4.5831 0.00000 352 4.6425 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1192 2.00000 2 -31.7160 2.00000 3 -31.5512 2.00000 4 -31.5504 2.00000 5 -31.3496 2.00000 6 -31.3494 2.00000 7 -31.2061 2.00000 8 -30.5287 2.00000 9 -27.6700 2.00000 10 -27.6587 2.00000 11 -27.1553 2.00000 12 -27.1485 2.00000 13 -26.4975 2.00000 14 -26.4973 2.00000 15 -26.1955 2.00000 16 -26.1952 2.00000 17 -24.5447 2.00000 18 -24.4801 2.00000 19 -24.1670 2.00000 20 -24.1563 2.00000 21 -24.1195 2.00000 22 -24.1006 2.00000 23 -23.7817 2.00000 24 -23.7609 2.00000 25 -23.7546 2.00000 26 -23.6177 2.00000 27 -23.6053 2.00000 28 -23.5583 2.00000 29 -23.4926 2.00000 30 -23.4569 2.00000 31 -23.4345 2.00000 32 -23.3764 2.00000 33 -23.3710 2.00000 34 -23.2786 2.00000 35 -23.2752 2.00000 36 -23.2459 2.00000 37 -23.1592 2.00000 38 -23.1590 2.00000 39 -23.0962 2.00000 40 -23.0924 2.00000 41 -22.9729 2.00000 42 -22.9536 2.00000 43 -22.9224 2.00000 44 -22.9096 2.00000 45 -22.8690 2.00000 46 -22.8332 2.00000 47 -22.5058 2.00000 48 -22.5043 2.00000 49 -22.4048 2.00000 50 -22.4043 2.00000 51 -22.0835 2.00000 52 -22.0827 2.00000 53 -22.0343 2.00000 54 -22.0320 2.00000 55 -21.9879 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2.00000 254 -4.5869 2.00000 255 -4.5656 2.00000 256 -4.4568 2.00000 257 -4.4261 2.00000 258 -4.4216 2.00000 259 -4.3518 2.00000 260 -4.2864 2.00000 261 -4.2291 2.00000 262 -4.2152 2.00000 263 -4.2081 2.00000 264 -4.1566 2.00000 265 -4.1507 2.00000 266 -4.1277 2.00000 267 -4.1166 2.00000 268 -4.1059 2.00000 269 -4.0935 2.00000 270 -4.0934 2.00000 271 -4.0203 2.00000 272 -3.9826 2.00000 273 -3.9513 2.00000 274 -3.8193 2.00000 275 -3.8018 2.00000 276 -3.7577 2.00000 277 -3.6707 2.00000 278 -3.6690 2.00000 279 -3.6188 2.00000 280 -3.4498 2.00000 281 0.8165 0.00000 282 0.8656 0.00000 283 1.3209 0.00000 284 1.3614 0.00000 285 1.4917 0.00000 286 1.7399 0.00000 287 1.7794 0.00000 288 1.8571 0.00000 289 1.9590 0.00000 290 2.2316 0.00000 291 2.3423 0.00000 292 2.4156 0.00000 293 2.5396 0.00000 294 2.5454 0.00000 295 2.7710 0.00000 296 2.8610 0.00000 297 2.8944 0.00000 298 3.0082 0.00000 299 3.0196 0.00000 300 3.0645 0.00000 301 3.0857 0.00000 302 3.1765 0.00000 303 3.1971 0.00000 304 3.2291 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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 -14.602 -0.642 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.642 -1.635 -0.000 -0.000 -0.004 -0.000 -0.000 -0.004 -0.000 -0.000 -17.710 0.000 -0.000 -17.430 0.000 -0.000 -0.000 -0.000 0.000 -17.716 0.002 0.000 -17.436 0.002 -0.002 -0.004 -0.000 0.002 -17.708 -0.000 0.002 -17.428 -0.000 -0.000 -17.430 0.000 -0.000 -17.147 0.000 -0.000 -0.000 -0.000 0.000 -17.436 0.002 0.000 -17.153 0.002 -0.002 -0.004 -0.000 0.002 -17.428 -0.000 0.002 -17.145 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.003 -0.001 0.000 -0.000 0.002 0.000 -0.000 0.002 0.002 0.000 0.000 -0.003 -0.000 0.000 -0.003 -0.000 0.001 0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.010 -0.051 0.000 0.010 0.052 0.000 0.000 0.002 -0.001 -0.001 -0.005 0.228 0.000 -0.005 0.196 0.000 0.010 -0.164 0.000 0.000 -0.013 0.000 0.008 0.000 0.000 3.367 0.000 0.000 -1.358 0.000 0.000 0.041 0.021 0.000 0.000 0.000 -0.010 -0.005 0.000 2.731 0.024 0.000 -0.799 -0.008 0.000 0.000 -0.020 -0.005 -0.004 -0.051 0.196 0.000 0.024 3.699 0.000 -0.008 -1.665 0.000 0.000 -0.043 0.007 0.034 0.000 0.000 -1.358 0.000 0.000 1.361 0.000 0.000 -0.034 -0.017 0.000 0.000 0.000 0.010 0.010 0.000 -0.799 -0.008 0.000 0.876 -0.009 0.000 0.000 0.019 0.009 0.003 0.052 -0.164 0.000 -0.008 -1.665 0.000 -0.009 1.643 0.000 0.000 0.035 -0.006 -0.025 0.000 0.000 0.041 0.000 0.000 -0.034 0.000 0.000 0.011 -0.000 0.000 0.000 0.000 0.000 0.000 0.021 0.000 0.000 -0.017 0.000 0.000 -0.000 0.003 0.000 0.000 0.000 0.002 -0.013 0.000 -0.020 -0.043 0.000 0.019 0.035 0.000 0.000 0.007 -0.002 -0.000 -0.001 0.000 0.000 -0.005 0.007 0.000 0.009 -0.006 0.000 0.000 -0.002 0.004 0.001 -0.001 0.008 0.000 -0.004 0.034 0.000 0.003 -0.025 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251995 Edisp (eV): -9.25889 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 98023.20330 96950.10431************ -0.00000 0.00000 661.67800 Hartree106885.79841106646.63977-96183.90124 -0.00000 -0.00000 396.11931 E(xc) -2504.11831 -2508.41539 -2507.00187 0.00000 -0.00000 2.73083 Local ************************198424.64175 -0.00000 -0.00000 -992.50968 n-local -662.44429 -680.76521 -680.50494 0.00000 -0.00000 -4.76796 augment 147.12213 165.31061 161.66536 0.00000 -0.00000 -3.35627 Kinetic 10069.22316 10356.10556 10275.22574 -0.00000 0.00000 -62.08610 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63838 -9.68890 -8.50899 0.00000 -0.00000 0.54667 ------------------------------------------------------------------------------------- Total -2.77320 4.84453 -2.60329 0.00000 0.00000 -1.64521 in kB -1.25309 2.18904 -1.17632 0.00000 0.00000 -0.74340 external pressure = -0.08 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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----------------------------------------------------------------------------------- 8.03091 8.02780 3.85076 0.037332 0.000000 0.049855 4.49858 8.02780 6.46840 -0.004255 0.000000 -0.005950 5.45731 13.30233 6.27507 -0.008946 -0.005693 -0.022652 5.45731 2.75327 6.27507 -0.008946 0.005693 -0.022652 1.53218 0.00000 8.29304 -0.031133 0.000000 -0.031360 2.98662 0.00000 3.46867 0.004869 0.000000 0.001727 3.08039 4.77440 4.51718 -0.009933 0.008922 -0.028388 3.08039 11.28120 4.51718 -0.009933 -0.008922 -0.028388 8.78414 11.85842 5.23586 0.006662 -0.001810 0.039356 8.78414 4.19718 5.23586 0.006662 0.001810 0.039356 1.89807 3.48902 1.55775 -0.045644 0.091255 0.035256 1.89807 12.56658 1.55775 -0.045644 -0.091255 0.035256 1.30607 8.02780 1.35342 -0.024230 0.000000 0.003506 5.87012 0.00000 1.47777 -0.075647 0.000000 -0.018074 6.56932 11.84280 9.19037 -0.130178 -0.007671 -0.008669 6.56932 4.21280 9.19037 -0.130178 0.007671 -0.008669 8.44189 13.22438 8.04435 0.029874 -0.025529 0.038290 8.44189 2.83122 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1.70819 2.33025 4.16512 -0.062358 -0.023439 -0.022868 1.70819 13.72535 4.16512 -0.062358 0.023439 -0.022868 0.33471 2.44544 3.29179 0.081331 -0.004671 -0.008523 0.33471 13.61016 3.29179 0.081331 0.004671 -0.008523 4.59418 5.79076 0.95722 -0.048740 -0.011011 0.010590 4.59418 10.26484 0.95722 -0.048740 0.011011 0.010590 5.68525 6.71798 0.42963 -0.012868 0.009113 0.058225 5.68525 9.33762 0.42963 -0.012868 -0.009113 0.058225 1.42337 1.30713 0.41613 -0.010881 -0.005932 -0.015063 1.42337 14.74847 0.41613 -0.010881 0.005932 -0.015063 2.96758 1.68720 0.32260 0.038634 0.014336 0.011840 2.96758 14.36840 0.32260 0.038634 -0.014336 0.011840 7.81107 1.92857 4.03018 -0.018802 -0.015414 -0.017408 7.81107 14.12703 4.03018 -0.018802 0.015414 -0.017408 7.55595 3.10436 3.02613 0.032453 -0.037339 0.024504 7.55595 12.95124 3.02613 0.032453 0.037339 0.024504 5.49884 0.00000 5.47822 0.023237 0.000000 -0.072583 4.15688 0.00000 6.27633 -0.079707 0.000000 -0.028201 ----------------------------------------------------------------------------------- total drift: 0.281977 0.000000 0.150286 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7105924219 eV energy without entropy= -676.7105924219 energy(sigma->0) = -676.71059242 d Force = 0.1350415E-01[ 0.105E-01, 0.166E-01] d Energy = 0.1328211E-01 0.222E-03 d Force = 0.3185416E+02[ 0.319E+02, 0.318E+02] d Ewald = 0.3185418E+02-0.180E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013282 1 .order -0.013504 -0.016557 -0.010451 (g-gl).g = 0.521E-01 g.g = 0.546E-01 gl.gl = 0.573E-01 g(Force) = 0.546E-01 g(Stress)= 0.000E+00 ortho =-0.208E-02 gamma = 0.90917 trial = 0.31433 opt step = 0.85242 (harmonic = 0.85242) maximal distance =0.02663324 next E = -676.719760 (d E = -0.02245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2826462E-01 (-0.1980123E+01) number of electron 559.9999979 magnetization augmentation part 34.7366070 magnetization free energy = -0.667423421411E+03 energy without entropy= -0.667423421411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4441645E-01 (-0.4933566E-01) number of electron 559.9999979 magnetization augmentation part 34.7389138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 0.8445 free energy = -0.667467837858E+03 energy without entropy= -0.667467837858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2132347E-02 (-0.9365630E-03) number of electron 559.9999979 magnetization augmentation part 34.7363508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 1.1267 1.5494 free energy = -0.667465705511E+03 energy without entropy= -0.667465705511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7298725E-03 (-0.7758013E-03) number of electron 559.9999979 magnetization augmentation part 34.7343047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.8984 1.0834 0.8822 free energy = -0.667464975638E+03 energy without entropy= -0.667464975638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2431086E-04 (-0.1322379E-03) number of electron 559.9999979 magnetization augmentation part 34.7345068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3334 2.3863 1.0684 1.0684 0.8104 free energy = -0.667464999949E+03 energy without entropy= -0.667464999949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4946956E-04 (-0.3414409E-04) number of electron 559.9999979 magnetization augmentation part 34.7345068 magnetization free energy = -0.667465049419E+03 energy without entropy= -0.667465049419E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9984 2 -38.4778 3 -38.8167 4 -38.8167 5 -37.7955 6 -39.3948 7 -38.5913 8 -38.5913 9 -43.2207 10 -43.2207 11 -43.6763 12 -43.6763 13 -44.0481 14 -43.9653 15 -43.4387 16 -43.4387 17 -98.0955 18 -98.0955 19 -97.8109 20 -97.8109 21 -99.2125 22 -99.2125 23 -98.7708 24 -98.7708 25 -97.2870 26 -96.8363 27 -96.6465 28 -96.6465 29 -98.0952 30 -97.6653 31 -96.4034 32 -96.4034 33 -77.8672 34 -77.8672 35 -77.6823 36 -77.6823 37 -77.7538 38 -77.7538 39 -77.4924 40 -77.4924 41 -77.3437 42 -77.3437 43 -77.2635 44 -77.2635 45 -77.9477 46 -77.9477 47 -77.3551 48 -77.3551 49 -77.1084 50 -79.9184 51 -78.7587 52 -78.7587 53 -77.0224 54 -77.0224 55 -78.8731 56 -78.8731 57 -78.8345 58 -78.8345 59 -79.1500 60 -78.6124 61 -78.6124 62 -78.6294 63 -78.6294 64 -78.7215 65 -78.7215 66 -78.9708 67 -78.9708 68 -78.7029 69 -78.7029 70 -78.1943 71 -78.1943 72 -78.8805 73 -78.8805 74 -78.1646 75 -78.1646 76 -79.9689 77 -76.7796 78 -79.2551 79 -79.2551 80 -78.2256 81 -78.2256 82 -79.4499 83 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7192276511 eV energy without entropy= -676.7192276511 energy(sigma->0) = -676.71922765 d Force = 0.8058362E-02[-0.177E-02, 0.179E-01] d Energy = 0.8635229E-02-0.577E-03 d Force = 0.5488287E+02[ 0.551E+02, 0.547E+02] d Ewald = 0.5488297E+02-0.967E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4538062E-02 (-0.4712267E+00) number of electron 559.9999978 magnetization augmentation part 34.7343858 magnetization free energy = -0.667469538011E+03 energy without entropy= -0.667469538011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1044700E-01 (-0.1148393E-01) number of electron 559.9999978 magnetization augmentation part 34.7371521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8350 0.8350 free energy = -0.667479985012E+03 energy without entropy= -0.667479985012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5034818E-03 (-0.2093105E-03) number of electron 559.9999978 magnetization augmentation part 34.7356751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4511 1.0340 1.8681 free energy = -0.667479481530E+03 energy without entropy= -0.667479481530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1351732E-03 (-0.2309967E-03) number of electron 559.9999978 magnetization augmentation part 34.7338351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.0915 0.9888 0.8803 free energy = -0.667479346357E+03 energy without entropy= -0.667479346357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1055390E-04 (-0.4082527E-04) number of electron 559.9999978 magnetization augmentation part 34.7338351 magnetization free energy = -0.667479356911E+03 energy without entropy= -0.667479356911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9992 2 -38.4762 3 -38.8149 4 -38.8149 5 -37.7969 6 -39.3995 7 -38.5950 8 -38.5950 9 -43.2248 10 -43.2248 11 -43.6786 12 -43.6786 13 -44.0503 14 -43.9643 15 -43.4317 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0.071274 -0.037829 1.43187 14.74384 0.39934 0.058275 -0.071274 -0.037829 2.98302 1.68892 0.31638 -0.140486 0.089853 -0.005104 2.98302 14.36668 0.31638 -0.140486 -0.089853 -0.005104 7.83488 1.92133 4.02761 -0.056996 -0.084821 -0.003768 7.83488 14.13427 4.02761 -0.056996 0.084821 -0.003768 7.58023 3.09942 3.02476 0.014532 -0.049229 0.034322 7.58023 12.95618 3.02476 0.014532 0.049229 0.034322 5.49852 0.00000 5.47163 0.059143 0.000000 -0.149902 4.15454 0.00000 6.26256 -0.171977 0.000000 -0.034013 ----------------------------------------------------------------------------------- total drift: 0.191144 0.000000 0.040370 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7319400573 eV energy without entropy= -676.7319400573 energy(sigma->0) = -676.73194006 d Force = 0.1237615E-01[ 0.112E-01, 0.135E-01] d Energy = 0.1271241E-01-0.336E-03 d Force = 0.2653288E+02[ 0.266E+02, 0.265E+02] d Ewald = 0.2653290E+02-0.179E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012712 1 .order -0.012376 -0.013541 -0.011211 (g-gl).g = 0.861E-01 g.g = 0.888E-01 gl.gl = 0.546E-01 g(Force) = 0.888E-01 g(Stress)= 0.000E+00 ortho =-0.330E-02 gamma = 1.57799 trial = 0.16207 opt step = 0.64828 (harmonic = 0.94212) maximal distance =0.03392534 next E = -676.758584 (d E = -0.03936) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6571224E-01 (-0.4226908E+01) number of electron 559.9999990 magnetization augmentation part 34.7348118 magnetization free energy = -0.667413634117E+03 energy without entropy= -0.667413634117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9526664E-01 (-0.1048924E+00) number of electron 559.9999990 magnetization augmentation part 34.7455300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8187 0.8187 free energy = -0.667508900754E+03 energy without entropy= -0.667508900754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4966666E-02 (-0.1945334E-02) number of electron 559.9999990 magnetization augmentation part 34.7380542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 1.0432 1.7996 free energy = -0.667503934088E+03 energy without entropy= -0.667503934088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1719064E-02 (-0.2151756E-02) number of electron 559.9999990 magnetization augmentation part 34.7306525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3114 2.0505 0.9889 0.8948 free energy = -0.667502215024E+03 energy without entropy= -0.667502215024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4379974E-04 (-0.3761606E-03) number of electron 559.9999990 magnetization augmentation part 34.7323053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 2.4046 1.0345 1.0345 0.8221 free energy = -0.667502171224E+03 energy without entropy= -0.667502171224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5660689E-04 (-0.1067081E-03) number of electron 559.9999990 magnetization augmentation part 34.7327940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 2.3966 0.9976 0.9976 1.0322 1.0322 free energy = -0.667502227831E+03 energy without entropy= -0.667502227831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1584331E-04 (-0.9974337E-05) number of electron 559.9999990 magnetization augmentation part 34.7327940 magnetization free energy = -0.667502243675E+03 energy without entropy= -0.667502243675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7499627888 eV energy without entropy= -676.7499627888 energy(sigma->0) = -676.74996279 d Force = 0.1784962E-01[ 0.206E-02, 0.336E-01] d Energy = 0.1802273E-01-0.173E-03 d Force = 0.8018938E+02[ 0.806E+02, 0.797E+02] d Ewald = 0.8018991E+02-0.522E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2737592E-02 (-0.6047878E+00) number of electron 559.9999995 magnetization augmentation part 34.7307140 magnetization free energy = -0.667504965423E+03 energy without entropy= -0.667504965423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1376209E-01 (-0.1538681E-01) number of electron 559.9999995 magnetization augmentation part 34.7351219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 0.8566 free energy = -0.667518727517E+03 energy without entropy= -0.667518727517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7279552E-03 (-0.3090576E-03) number of electron 559.9999995 magnetization augmentation part 34.7322015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 1.0956 1.6864 free energy = -0.667517999561E+03 energy without entropy= -0.667517999561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1818714E-03 (-0.2764314E-03) number of electron 559.9999995 magnetization augmentation part 34.7296535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 2.0471 1.0275 0.8939 free energy = -0.667517817690E+03 energy without entropy= -0.667517817690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1774543E-04 (-0.4630018E-04) number of electron 559.9999995 magnetization augmentation part 34.7296535 magnetization free energy = -0.667517835435E+03 energy without entropy= -0.667517835435E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9981 2 -38.4673 3 -38.8087 4 -38.8087 5 -37.7974 6 -39.4257 7 -38.6109 8 -38.6109 9 -43.2364 10 -43.2364 11 -43.6921 12 -43.6921 13 -44.0669 14 -43.9746 15 -43.4015 16 -43.4015 17 -98.0855 18 -98.0855 19 -97.8352 20 -97.8352 21 -99.2082 22 -99.2082 23 -98.7841 24 -98.7841 25 -97.3013 26 -96.8035 27 -96.6471 28 -96.6471 29 -98.1148 30 -97.6497 31 -96.4032 32 -96.4032 33 -77.8547 34 -77.8547 35 -77.6723 36 -77.6723 37 -77.7440 38 -77.7440 39 -77.4752 40 -77.4752 41 -77.3423 42 -77.3423 43 -77.3115 44 -77.3115 45 -77.9499 46 -77.9499 47 -77.3868 48 -77.3868 49 -77.1559 50 -79.9232 51 -78.7456 52 -78.7456 53 -77.0335 54 -77.0335 55 -78.8531 56 -78.8531 57 -78.8510 58 -78.8510 59 -79.1120 60 -78.6141 61 -78.6141 62 -78.6412 63 -78.6412 64 -78.7275 65 -78.7275 66 -78.9481 67 -78.9481 68 -78.7459 69 -78.7459 70 -78.1894 71 -78.1894 72 -78.8874 73 -78.8874 74 -78.1576 75 -78.1576 76 -79.9311 77 -76.7819 78 -79.2408 79 -79.2408 80 -78.1995 81 -78.1995 82 -79.4473 83 -79.4473 84 -79.5390 85 -79.5390 86 -78.5095 87 -41.1745 88 -41.0912 89 -42.6645 90 -43.9474 91 -41.5426 92 -41.5426 93 -42.1153 94 -42.1153 95 -40.8792 96 -40.8792 97 -40.9336 98 -40.9336 99 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2.00000 272 -4.0285 2.00000 273 -3.9896 2.00000 274 -3.8283 2.00000 275 -3.8189 2.00000 276 -3.8045 2.00000 277 -3.6908 2.00000 278 -3.6662 2.00000 279 -3.6355 2.00000 280 -3.4571 2.00000 281 0.3878 0.00000 282 0.8584 0.00000 283 1.1314 0.00000 284 1.4973 0.00000 285 1.5968 0.00000 286 1.7016 0.00000 287 1.8902 0.00000 288 1.9544 0.00000 289 2.1008 0.00000 290 2.3171 0.00000 291 2.3648 0.00000 292 2.5184 0.00000 293 2.5869 0.00000 294 2.7591 0.00000 295 2.8392 0.00000 296 2.8810 0.00000 297 2.9427 0.00000 298 2.9700 0.00000 299 3.0818 0.00000 300 3.1138 0.00000 301 3.1232 0.00000 302 3.1233 0.00000 303 3.1658 0.00000 304 3.1890 0.00000 305 3.2454 0.00000 306 3.2517 0.00000 307 3.3445 0.00000 308 3.4068 0.00000 309 3.4313 0.00000 310 3.4710 0.00000 311 3.5099 0.00000 312 3.5237 0.00000 313 3.5687 0.00000 314 3.5883 0.00000 315 3.6433 0.00000 316 3.7088 0.00000 317 3.7399 0.00000 318 3.7429 0.00000 319 3.7612 0.00000 320 3.7752 0.00000 321 3.8509 0.00000 322 3.8684 0.00000 323 3.8837 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2.35033 14.12440 5.84429 0.014375 0.001703 0.014914 2.35033 1.93120 5.84429 0.014375 -0.001703 0.014914 6.83750 0.00000 3.67329 -0.005626 0.000000 -0.013224 0.27876 0.00000 1.34130 0.090844 0.000000 -0.038715 5.49846 6.27770 3.58757 -0.007433 -0.014233 -0.041200 5.49846 9.77790 3.58757 -0.007433 0.014233 -0.041200 4.66032 12.01588 8.78313 -0.084471 -0.085378 -0.040385 4.66032 4.03972 8.78313 -0.084471 0.085378 -0.040385 8.41896 11.74236 8.41260 -0.020336 -0.017639 -0.010602 8.41896 4.31324 8.41260 -0.020336 0.017639 -0.010602 7.07464 13.68916 8.54246 0.075321 0.023685 -0.021349 7.07464 2.36644 8.54246 0.075321 -0.023685 -0.021349 9.53138 13.93351 8.66940 0.001065 0.024601 0.015847 9.53138 2.12209 8.66940 0.001065 -0.024601 0.015847 4.07641 9.63250 8.87221 0.005344 0.050940 0.003799 4.07641 6.42310 8.87221 0.005344 -0.050940 0.003799 2.38154 11.29940 8.24116 -0.027073 0.015096 0.035850 2.38154 4.75620 8.24116 -0.027073 -0.015096 0.035850 8.46361 13.34819 6.55054 -0.063474 -0.053442 0.039239 8.46361 2.70741 6.55054 -0.063474 0.053442 0.039239 4.24627 10.78689 6.73814 0.018909 -0.010737 -0.049273 4.24627 5.26871 6.73814 0.018909 0.010737 -0.049273 0.11280 8.02780 9.51474 -0.065706 0.000000 0.026824 2.43870 8.02780 -0.23582 -0.053381 0.000000 -0.029579 7.19481 10.77351 5.74764 0.049011 0.057319 0.015902 7.19481 5.28209 5.74764 0.049011 -0.057319 0.015902 2.78565 14.06980 9.61529 -0.039435 0.069831 0.038509 2.78565 1.98580 9.61529 -0.039435 -0.069831 0.038509 6.48905 9.96961 9.84598 -0.059173 -0.056891 0.016951 6.48905 6.08599 9.84598 -0.059173 0.056891 0.016951 0.77643 10.96242 6.09918 0.024046 0.020288 0.000236 0.77643 5.09318 6.09918 0.024046 -0.020288 0.000236 2.80385 8.02780 2.61692 0.016778 0.000000 -0.018054 3.88615 3.77361 1.61356 0.129341 -0.007787 -0.031967 3.88615 12.28199 1.61356 0.129341 0.007787 -0.031967 9.48263 4.19055 1.36752 -0.052211 -0.036111 -0.051142 9.48263 11.86505 1.36752 -0.052211 0.036111 -0.051142 1.69003 5.40468 2.30055 0.081273 -0.049350 0.001781 1.69003 10.65092 2.30055 0.081273 0.049350 0.001781 9.39809 6.67016 1.52527 0.012509 0.055354 -0.023189 9.39809 9.38544 1.52527 0.012509 -0.055354 -0.023189 4.54721 1.45086 1.41681 0.036271 -0.041498 -0.018550 4.54721 14.60474 1.41681 0.036271 0.041498 -0.018550 6.25591 3.14425 1.85509 0.022193 -0.001329 -0.046362 6.25591 12.91135 1.85509 0.022193 0.001329 -0.046362 9.15793 5.34538 3.52565 -0.025520 0.016769 0.030949 9.15793 10.71022 3.52565 -0.025520 -0.016769 0.030949 4.60730 2.55709 3.58665 -0.005668 -0.037712 0.013597 4.60730 13.49851 3.58665 -0.005668 0.037712 0.013597 7.26900 0.00000 0.10471 0.023793 0.000000 -0.002775 5.37023 0.00000 10.26860 0.001874 0.000000 -0.000621 1.33232 2.51762 3.21072 0.018760 0.060569 -0.042357 1.33232 13.53798 3.21072 0.018760 -0.060569 -0.042357 4.71148 6.50607 0.32393 0.054787 -0.042763 -0.013549 4.71148 9.54953 0.32393 0.054787 0.042763 -0.013549 2.09230 2.05831 0.15406 -0.036508 0.046895 0.050068 2.09230 13.99729 0.15406 -0.036508 -0.046895 0.050068 8.18652 2.81414 3.79332 0.046030 -0.029238 0.049541 8.18652 13.24146 3.79332 0.046030 0.029238 0.049541 5.12083 0.00000 6.36682 -0.068225 0.000000 -0.108068 1.07983 8.02780 9.63666 -0.085592 0.000000 -0.028877 -0.03224 8.02780 8.55005 0.007435 0.000000 0.022087 3.41796 8.02780 -0.04496 -0.009751 0.000000 0.065204 2.33806 8.02780 -1.19823 -0.081299 0.000000 0.008497 6.56394 10.44629 5.01829 -0.024488 -0.002673 0.022569 6.56394 5.60931 5.01829 -0.024488 0.002673 0.022569 7.32273 10.00051 6.35951 -0.032345 -0.019799 0.013964 7.32273 6.05509 6.35951 -0.032345 0.019799 0.013964 3.54526 13.47889 9.44603 0.032979 -0.062608 -0.025023 3.54526 2.57671 9.44603 0.032979 0.062608 -0.025023 2.01576 13.49870 9.42756 -0.007082 -0.024930 -0.011127 2.01576 2.55690 9.42756 -0.007082 0.024930 -0.011127 7.18531 9.37159 9.50828 0.018395 -0.015121 0.006646 7.18531 6.68401 9.50828 0.018395 0.015121 0.006646 5.58133 9.62529 9.54211 0.035235 0.010187 0.014912 5.58133 6.43031 9.54211 0.035235 -0.010187 0.014912 0.89545 9.98774 5.96026 -0.020037 0.040074 0.026587 0.89545 6.06786 5.96026 -0.020037 -0.040074 0.026587 1.26698 11.18677 6.94975 -0.003679 -0.044275 0.015006 1.26698 4.86883 6.94975 -0.003679 0.044275 0.015006 2.58125 8.02780 3.58670 -0.074635 0.000000 0.018520 3.78042 8.02780 2.53313 -0.010188 0.000000 -0.067670 8.23986 0.00000 0.42574 -0.122296 0.000000 -0.045818 7.25926 0.00000 -0.86413 -0.047610 0.000000 0.049115 5.79754 0.00000 9.39384 -0.005198 0.000000 0.017543 4.41118 0.00000 10.09405 0.010923 0.000000 0.001598 1.70507 2.31834 4.15227 -0.018637 0.003985 0.009707 1.70507 13.73726 4.15227 -0.018637 -0.003985 0.009707 0.34414 2.47549 3.27573 0.013333 -0.042354 0.014612 0.34414 13.58011 3.27573 0.013333 0.042354 0.014612 4.54456 5.75151 0.92606 -0.051632 -0.003271 0.007595 4.54456 10.30409 0.92606 -0.051632 0.003271 0.007595 5.64798 6.70814 0.49048 -0.029439 0.006719 0.050875 5.64798 9.34746 0.49048 -0.029439 -0.006719 0.050875 1.44553 1.32062 0.37570 0.079496 0.051061 -0.037180 1.44553 14.73498 0.37570 0.079496 -0.051061 -0.037180 2.99887 1.69417 0.30803 -0.011901 0.021391 0.020352 2.99887 14.36143 0.30803 -0.011901 -0.021391 0.020352 7.86464 1.90939 4.02394 -0.016354 0.040183 -0.027408 7.86464 14.14621 4.02394 -0.016354 -0.040183 -0.027408 7.61261 3.09131 3.02385 -0.018478 -0.025719 0.016070 7.61261 12.96429 3.02385 -0.018478 0.025719 0.016070 5.49992 0.00000 5.45847 -0.003402 0.000000 0.032026 4.14642 0.00000 6.24334 0.038455 0.000000 0.006316 ----------------------------------------------------------------------------------- total drift: 0.150289 0.000000 -0.054524 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7631518448 eV energy without entropy= -676.7631518448 energy(sigma->0) = -676.76315184 d Force = 0.1322650E-01[ 0.847E-02, 0.180E-01] d Energy = 0.1318906E-01 0.374E-04 d Force = 0.3663213E+02[ 0.367E+02, 0.366E+02] d Ewald = 0.3663214E+02-0.145E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013189 1 .order -0.013226 -0.017979 -0.008474 (g-gl).g = 0.619E-01 g.g = 0.664E-01 gl.gl = 0.888E-01 g(Force) = 0.664E-01 g(Stress)= 0.000E+00 ortho = 0.425E-02 gamma = 0.69723 trial = 0.25931 opt step = 0.49053 (harmonic = 0.49053) maximal distance =0.01913350 next E = -676.766967 (d E = -0.01700) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4801212E-02 (-0.4795713E+00) number of electron 559.9999994 magnetization augmentation part 34.7280758 magnetization free energy = -0.667513016478E+03 energy without entropy= -0.667513016478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1096995E-01 (-0.1225291E-01) number of electron 559.9999994 magnetization augmentation part 34.7322910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8669 0.8669 free energy = -0.667523986429E+03 energy without entropy= -0.667523986429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5602687E-03 (-0.2422422E-03) number of electron 559.9999994 magnetization augmentation part 34.7297423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 1.0809 1.7246 free energy = -0.667523426160E+03 energy without entropy= -0.667523426160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1184067E-03 (-0.2172278E-03) number of electron 559.9999994 magnetization augmentation part 34.7275142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 2.0488 1.0130 0.9163 free energy = -0.667523307754E+03 energy without entropy= -0.667523307754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9359050E-05 (-0.3637486E-04) number of electron 559.9999994 magnetization augmentation part 34.7275142 magnetization free energy = -0.667523317113E+03 energy without entropy= -0.667523317113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9972 2 -38.4650 3 -38.8086 4 -38.8086 5 -37.7936 6 -39.4280 7 -38.6119 8 -38.6119 9 -43.2336 10 -43.2336 11 -43.6930 12 -43.6930 13 -44.0766 14 -43.9772 15 -43.4017 16 -43.4017 17 -98.0814 18 -98.0814 19 -97.8372 20 -97.8372 21 -99.2110 22 -99.2110 23 -98.7877 24 -98.7877 25 -97.2970 26 -96.8005 27 -96.6444 28 -96.6444 29 -98.1210 30 -97.6329 31 -96.4065 32 -96.4065 33 -77.8660 34 -77.8660 35 -77.6661 36 -77.6661 37 -77.7460 38 -77.7460 39 -77.4672 40 -77.4672 41 -77.3452 42 -77.3452 43 -77.2947 44 -77.2947 45 -77.9474 46 -77.9474 47 -77.3895 48 -77.3895 49 -77.1638 50 -79.9259 51 -78.7367 52 -78.7367 53 -77.0315 54 -77.0315 55 -78.8568 56 -78.8568 57 -78.8464 58 -78.8464 59 -79.1094 60 -78.5969 61 -78.5969 62 -78.6466 63 -78.6466 64 -78.7338 65 -78.7338 66 -78.9525 67 -78.9525 68 -78.7490 69 -78.7490 70 -78.2083 71 -78.2083 72 -78.8811 73 -78.8811 74 -78.1618 75 -78.1618 76 -79.9366 77 -76.7820 78 -79.2346 79 -79.2346 80 -78.1961 81 -78.1961 82 -79.4514 83 -79.4514 84 -79.5450 85 -79.5450 86 -78.5096 87 -41.2171 88 -41.0701 89 -42.6519 90 -43.9712 91 -41.5096 92 -41.5096 93 -42.1036 94 -42.1036 95 -40.8843 96 -40.8843 97 -40.9094 98 -40.9094 99 -42.5256 100 -42.5256 101 -41.6029 102 -41.6029 103 -42.2946 104 -42.2946 105 -41.6418 106 -41.6418 107 -42.3703 108 -42.5847 109 -42.5093 110 -44.0125 111 -40.8464 112 -40.7686 113 -41.8902 114 -41.8902 115 -42.7300 116 -42.7300 117 -41.8858 118 -41.8858 119 -42.2697 120 -42.2697 121 -42.5504 122 -42.5504 123 -43.0149 124 -43.0149 125 -42.9046 126 -42.9046 127 -42.4877 128 -42.4877 129 -42.3877 130 -42.2794 E-fermi : -3.2033 XC(G=0): -4.2253 alpha+bet : -3.3226 Fermi energy: -3.2033460478 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1512 2.00000 2 -31.7185 2.00000 3 -31.5398 2.00000 4 -31.5390 2.00000 5 -31.3697 2.00000 6 -31.3696 2.00000 7 -31.1916 2.00000 8 -30.5271 2.00000 9 -27.7040 2.00000 10 -27.6933 2.00000 11 -27.1333 2.00000 12 -27.1264 2.00000 13 -26.4833 2.00000 14 -26.4832 2.00000 15 -26.1711 2.00000 16 -26.1709 2.00000 17 -24.5084 2.00000 18 -24.4540 2.00000 19 -24.1703 2.00000 20 -24.1666 2.00000 21 -24.1092 2.00000 22 -24.0846 2.00000 23 -23.7544 2.00000 24 -23.7428 2.00000 25 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124 -10.6762 2.00000 125 -10.5572 2.00000 126 -10.5429 2.00000 127 -10.4582 2.00000 128 -10.4144 2.00000 129 -10.1634 2.00000 130 -10.0425 2.00000 131 -9.9630 2.00000 132 -9.9568 2.00000 133 -9.9391 2.00000 134 -9.8650 2.00000 135 -9.8343 2.00000 136 -9.8162 2.00000 137 -9.7841 2.00000 138 -9.7805 2.00000 139 -9.7333 2.00000 140 -9.6787 2.00000 141 -9.6461 2.00000 142 -9.5477 2.00000 143 -9.5154 2.00000 144 -9.4390 2.00000 145 -9.4229 2.00000 146 -9.3218 2.00000 147 -9.2122 2.00000 148 -9.1987 2.00000 149 -9.1265 2.00000 150 -9.0773 2.00000 151 -9.0649 2.00000 152 -9.0430 2.00000 153 -8.9972 2.00000 154 -8.9172 2.00000 155 -8.8902 2.00000 156 -8.8860 2.00000 157 -8.7778 2.00000 158 -8.7200 2.00000 159 -8.6894 2.00000 160 -8.4919 2.00000 161 -8.4570 2.00000 162 -8.2581 2.00000 163 -8.1359 2.00000 164 -8.1258 2.00000 165 -8.1075 2.00000 166 -7.8242 2.00000 167 -7.7271 2.00000 168 -7.6988 2.00000 169 -7.5350 2.00000 170 -7.5122 2.00000 171 -7.4650 2.00000 172 -7.4378 2.00000 173 -7.3524 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0.040837 -0.009586 -0.021864 1.44983 14.73187 0.36955 0.040837 0.009586 -0.021864 3.00188 1.69597 0.30604 0.068631 -0.018018 0.035079 3.00188 14.35963 0.30604 0.068631 0.018018 0.035079 7.87158 1.90664 4.02280 -0.002422 0.062341 -0.025460 7.87158 14.14896 4.02280 -0.002422 -0.062341 -0.025460 7.62004 3.08916 3.02344 0.010761 -0.028473 0.052987 7.62004 12.96644 3.02344 0.010761 0.028473 0.052987 5.50036 0.00000 5.45526 -0.016905 0.000000 0.062383 4.14448 0.00000 6.23870 0.069734 0.000000 0.010447 ----------------------------------------------------------------------------------- total drift: 0.081445 0.000000 -0.085822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7664745754 eV energy without entropy= -676.7664745754 energy(sigma->0) = -676.76647458 d Force = 0.3418069E-02[-0.720E-03, 0.756E-02] d Energy = 0.3322731E-02 0.953E-04 d Force = 0.3275260E+02[ 0.328E+02, 0.327E+02] d Ewald = 0.3275261E+02-0.108E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1243247E-02 (-0.6416244E+00) number of electron 559.9999977 magnetization augmentation part 34.7268741 magnetization free energy = -0.667522064506E+03 energy without entropy= -0.667522064506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1399524E-01 (-0.1585640E-01) number of electron 559.9999977 magnetization augmentation part 34.7309494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8229 0.8229 free energy = -0.667536059744E+03 energy without entropy= -0.667536059744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7575879E-03 (-0.3062176E-03) number of electron 559.9999977 magnetization augmentation part 34.7284413 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 1.0439 1.7779 free energy = -0.667535302156E+03 energy without entropy= -0.667535302156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2035184E-03 (-0.3377004E-03) number of electron 559.9999977 magnetization augmentation part 34.7258240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 2.0562 0.9290 0.9290 free energy = -0.667535098638E+03 energy without entropy= -0.667535098638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9524876E-05 (-0.5747685E-04) number of electron 559.9999977 magnetization augmentation part 34.7258240 magnetization free energy = -0.667535089113E+03 energy without entropy= -0.667535089113E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9958 2 -38.4604 3 -38.8068 4 -38.8068 5 -37.7933 6 -39.4282 7 -38.6113 8 -38.6113 9 -43.2324 10 -43.2324 11 -43.6956 12 -43.6956 13 -44.0773 14 -43.9667 15 -43.4072 16 -43.4072 17 -98.0807 18 -98.0807 19 -97.8360 20 -97.8360 21 -99.2153 22 -99.2153 23 -98.7840 24 -98.7840 25 -97.3022 26 -96.7969 27 -96.6438 28 -96.6438 29 -98.1157 30 -97.6155 31 -96.4040 32 -96.4040 33 -77.8733 34 -77.8733 35 -77.6630 36 -77.6630 37 -77.7477 38 -77.7477 39 -77.4749 40 -77.4749 41 -77.3460 42 -77.3460 43 -77.3056 44 -77.3056 45 -77.9420 46 -77.9420 47 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----------------------------------------------------------------------------------------------- -.527E+02 0.558E-10 0.852E+02 0.526E-12 0.303E-12 0.235E-11 0.528E+02 0.000E+00 -.856E+02 -.493E-01 0.307E-11 0.354E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01635 8.02780 3.86144 0.050073 0.000000 0.037102 4.48160 8.02780 6.46631 0.018920 0.000000 -0.014017 5.45175 13.30647 6.29436 -0.011419 -0.007502 -0.012247 5.45175 2.74913 6.29436 -0.011419 0.007502 -0.012247 1.50930 0.00000 8.26969 -0.005114 0.000000 -0.005431 2.96356 0.00000 3.44224 0.001287 0.000000 0.008829 3.07042 4.77536 4.49905 0.004000 0.009040 0.004286 3.07042 11.28024 4.49905 0.004000 -0.009040 0.004286 8.78880 11.85760 5.25497 0.030646 0.032538 -0.008376 8.78880 4.19800 5.25497 0.030646 -0.032538 -0.008376 1.91386 3.50136 1.55083 -0.009928 -0.043084 -0.058196 1.91386 12.55424 1.55083 -0.009928 0.043084 -0.058196 1.27739 8.02780 1.36613 0.078948 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0.081703 3.78142 8.02780 2.53110 -0.005099 0.000000 -0.013303 8.23353 0.00000 0.41157 0.047677 0.000000 -0.021094 7.24190 0.00000 -0.86845 -0.021493 0.000000 0.008088 5.79480 0.00000 9.39413 0.015138 0.000000 -0.013796 4.41195 0.00000 10.09914 -0.002155 0.000000 -0.000281 1.70315 2.31493 4.14876 0.003502 0.019111 -0.004283 1.70315 13.74067 4.14876 0.003502 -0.019111 -0.004283 0.34751 2.48261 3.27163 0.015667 -0.048637 0.006806 0.34751 13.57299 3.27163 0.015667 0.048637 0.006806 4.52820 5.74000 0.91744 -0.028637 0.009289 -0.000528 4.52820 10.31560 0.91744 -0.028637 -0.009289 -0.000528 5.63655 6.70571 0.51006 -0.011862 -0.001550 0.061583 5.63655 9.34989 0.51006 -0.011862 0.001550 0.061583 1.45513 1.32698 0.36251 -0.007963 -0.057763 -0.008251 1.45513 14.72862 0.36251 -0.007963 0.057763 -0.008251 3.00617 1.69766 0.30438 0.052527 -0.006319 0.032446 3.00617 14.35794 0.30438 0.052527 0.006319 0.032446 7.87913 1.90456 4.02118 -0.009903 0.019042 -0.004726 7.87913 14.15104 4.02118 -0.009903 -0.019042 -0.004726 7.62831 3.08639 3.02377 0.020986 -0.023705 0.066260 7.62831 12.96921 3.02377 0.020986 0.023705 0.066260 5.50060 0.00000 5.45267 -0.004524 0.000000 0.002102 4.14338 0.00000 6.23379 -0.002836 0.000000 -0.010117 ----------------------------------------------------------------------------------- total drift: 0.115821 0.000000 -0.043689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7763903375 eV energy without entropy= -676.7763903375 energy(sigma->0) = -676.77639034 d Force = 0.1021516E-01[ 0.699E-02, 0.134E-01] d Energy = 0.9915762E-02 0.299E-03 d Force = 0.3596623E+02[ 0.360E+02, 0.359E+02] d Ewald = 0.3596622E+02 0.123E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009916 1 .order -0.010215 -0.013440 -0.006990 (g-gl).g = 0.548E-01 g.g = 0.466E-01 gl.gl = 0.664E-01 g(Force) = 0.466E-01 g(Stress)= 0.000E+00 ortho =-0.311E-02 gamma = 0.82606 trial = 0.30556 opt step = 0.63672 (harmonic = 0.63672) maximal distance =0.02199898 next E = -676.780478 (d E = -0.01400) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9981188E-02 (-0.7538786E+00) number of electron 559.9999954 magnetization augmentation part 34.7250608 magnetization free energy = -0.667525117450E+03 energy without entropy= -0.667525117450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1650136E-01 (-0.1871776E-01) number of electron 559.9999954 magnetization augmentation part 34.7296307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8256 0.8256 free energy = -0.667541618811E+03 energy without entropy= -0.667541618811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8934924E-03 (-0.3591374E-03) number of electron 559.9999954 magnetization augmentation part 34.7268227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 1.0429 1.7836 free energy = -0.667540725318E+03 energy without entropy= -0.667540725318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2412385E-03 (-0.3978070E-03) number of electron 559.9999954 magnetization augmentation part 34.7239797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 2.0606 0.9309 0.9309 free energy = -0.667540484080E+03 energy without entropy= -0.667540484080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1501215E-04 (-0.6819916E-04) number of electron 559.9999954 magnetization augmentation part 34.7239797 magnetization free energy = -0.667540469068E+03 energy without entropy= -0.667540469068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9940 2 -38.4551 3 -38.8045 4 -38.8045 5 -37.7950 6 -39.4276 7 -38.6105 8 -38.6105 9 -43.2315 10 -43.2315 11 -43.6979 12 -43.6979 13 -44.0773 14 -43.9522 15 -43.4144 16 -43.4144 17 -98.0813 18 -98.0813 19 -97.8374 20 -97.8374 21 -99.2184 22 -99.2184 23 -98.7782 24 -98.7782 25 -97.3083 26 -96.7935 27 -96.6435 28 -96.6435 29 -98.1084 30 -97.5951 31 -96.4007 32 -96.4007 33 -77.8816 34 -77.8816 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0.750E+00 -.188E-02 0.504E-13 0.698E-03 ----------------------------------------------------------------------------------------------- -.529E+02 0.583E-10 0.843E+02 0.341E-12 -.190E-12 -.291E-12 0.533E+02 0.000E+00 -.847E+02 -.631E-01 0.403E-13 0.475E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01566 8.02780 3.86380 0.045982 0.000000 0.036391 4.47996 8.02780 6.46583 0.016079 0.000000 -0.016215 5.45066 13.30680 6.29636 -0.008582 -0.010342 -0.013736 5.45066 2.74880 6.29636 -0.008582 0.010342 -0.013736 1.50619 0.00000 8.26648 -0.001854 0.000000 -0.003013 2.96085 0.00000 3.43923 0.001708 0.000000 0.008150 3.06922 4.77565 4.49658 0.007821 0.008835 0.011174 3.06922 11.27995 4.49658 0.007821 -0.008835 0.011174 8.78979 11.85817 5.25729 0.032934 0.039733 -0.011967 8.78979 4.19743 5.25729 0.032934 -0.039733 -0.011967 1.91448 3.50254 1.54891 0.016215 -0.051322 -0.056024 1.91448 12.55306 1.54891 0.016215 0.051322 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14.15330 4.01942 -0.018254 0.027470 0.017291 7.63727 3.08339 3.02413 0.030638 -0.018409 0.079674 7.63727 12.97221 3.02413 0.030638 0.018409 0.079674 5.50086 0.00000 5.44986 0.009527 0.000000 -0.065049 4.14220 0.00000 6.22847 -0.084149 0.000000 -0.032844 ----------------------------------------------------------------------------------- total drift: 0.252291 0.000000 0.010654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7797574429 eV energy without entropy= -676.7797574429 energy(sigma->0) = -676.77975744 d Force = 0.3873087E-02[ 0.170E-03, 0.758E-02] d Energy = 0.3367105E-02 0.506E-03 d Force = 0.3912752E+02[ 0.392E+02, 0.391E+02] d Ewald = 0.3912751E+02 0.498E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2034852E-02 (-0.8391492E+00) number of electron 559.9999940 magnetization augmentation part 34.7271798 magnetization free energy = -0.667538449228E+03 energy without entropy= -0.667538449228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1843063E-01 (-0.2102615E-01) number of electron 559.9999940 magnetization augmentation part 34.7294417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 0.8897 free energy = -0.667556879856E+03 energy without entropy= -0.667556879856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1184271E-02 (-0.4252736E-03) number of electron 559.9999940 magnetization augmentation part 34.7276645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 1.0410 1.7498 free energy = -0.667555695585E+03 energy without entropy= -0.667555695585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2927139E-03 (-0.4039281E-03) number of electron 559.9999940 magnetization augmentation part 34.7265450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.0250 0.9578 0.9578 free energy = -0.667555402871E+03 energy without entropy= -0.667555402871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9491043E-05 (-0.6882579E-04) number of electron 559.9999940 magnetization augmentation part 34.7265450 magnetization free energy = -0.667555393380E+03 energy without entropy= -0.667555393380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9900 2 -38.4599 3 -38.8044 4 -38.8044 5 -37.7970 6 -39.4288 7 -38.6141 8 -38.6141 9 -43.2439 10 -43.2439 11 -43.7028 12 -43.7028 13 -44.0643 14 -43.9395 15 -43.4145 16 -43.4145 17 -98.0871 18 -98.0871 19 -97.8335 20 -97.8335 21 -99.2157 22 -99.2157 23 -98.7665 24 -98.7665 25 -97.3234 26 -96.7885 27 -96.6450 28 -96.6450 29 -98.1111 30 -97.6167 31 -96.3923 32 -96.3923 33 -77.8556 34 -77.8556 35 -77.6786 36 -77.6786 37 -77.7453 38 -77.7453 39 -77.4818 40 -77.4818 41 -77.3415 42 -77.3415 43 -77.3311 44 -77.3311 45 -77.9462 46 -77.9462 47 -77.3752 48 -77.3752 49 -77.2183 50 -79.9305 51 -78.7345 52 -78.7345 53 -77.0382 54 -77.0382 55 -78.8518 56 -78.8518 57 -78.8663 58 -78.8663 59 -79.0804 60 -78.6068 61 -78.6068 62 -78.6499 63 -78.6499 64 -78.7365 65 -78.7365 66 -78.9426 67 -78.9426 68 -78.7132 69 -78.7132 70 -78.1617 71 -78.1617 72 -78.8882 73 -78.8882 74 -78.1521 75 -78.1521 76 -79.9461 77 -76.7912 78 -79.2208 79 -79.2208 80 -78.1658 81 -78.1658 82 -79.4603 83 -79.4603 84 -79.5636 85 -79.5636 86 -78.5192 87 -41.2261 88 -41.1472 89 -42.6832 90 -43.9412 91 -41.5057 92 -41.5057 93 -42.0903 94 -42.0903 95 -40.8616 96 -40.8616 97 -40.9318 98 -40.9318 99 -42.5462 100 -42.5462 101 -41.5937 102 -41.5937 103 -42.3056 104 -42.3056 105 -41.6639 106 -41.6639 107 -42.2940 108 -42.5476 109 -42.5331 110 -44.0407 111 -40.8506 112 -40.7771 113 -41.8780 114 -41.8780 115 -42.7060 116 -42.7060 117 -41.8618 118 -41.8618 119 -42.2470 120 -42.2470 121 -42.5517 122 -42.5517 123 -42.9942 124 -42.9942 125 -42.9234 126 -42.9234 127 -42.5088 128 -42.5088 129 -42.4346 130 -42.3260 E-fermi : -3.2044 XC(G=0): -4.2305 alpha+bet : -3.3226 Fermi energy: -3.2043519247 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.1037 2.00000 53 -22.0472 2.00000 54 -22.0429 2.00000 55 -21.9902 2.00000 56 -21.9891 2.00000 57 -21.9382 2.00000 58 -21.9299 2.00000 59 -21.8826 2.00000 60 -21.7124 2.00000 61 -21.7066 2.00000 62 -21.4699 2.00000 63 -17.7371 2.00000 64 -17.3045 2.00000 65 -16.9252 2.00000 66 -16.4279 2.00000 67 -16.3703 2.00000 68 -16.3536 2.00000 69 -16.1925 2.00000 70 -16.0464 2.00000 71 -15.6889 2.00000 72 -15.6048 2.00000 73 -15.5876 2.00000 74 -15.2355 2.00000 75 -15.2044 2.00000 76 -15.1436 2.00000 77 -15.1006 2.00000 78 -15.0991 2.00000 79 -15.0887 2.00000 80 -15.0765 2.00000 81 -15.0517 2.00000 82 -15.0241 2.00000 83 -14.9746 2.00000 84 -14.9714 2.00000 85 -14.8881 2.00000 86 -14.8831 2.00000 87 -14.8012 2.00000 88 -14.7964 2.00000 89 -14.6969 2.00000 90 -14.6805 2.00000 91 -14.6736 2.00000 92 -14.1092 2.00000 93 -14.0488 2.00000 94 -14.0483 2.00000 95 -13.3965 2.00000 96 -13.1693 2.00000 97 -13.0649 2.00000 98 -12.8656 2.00000 99 -12.5096 2.00000 100 -12.4172 2.00000 101 -12.2226 2.00000 102 -12.2010 2.00000 103 -12.1337 2.00000 104 -12.0914 2.00000 105 -11.9066 2.00000 106 -11.8394 2.00000 107 -11.7446 2.00000 108 -11.7203 2.00000 109 -11.6739 2.00000 110 -11.6700 2.00000 111 -11.6517 2.00000 112 -11.3961 2.00000 113 -11.3792 2.00000 114 -11.1766 2.00000 115 -11.1441 2.00000 116 -11.1291 2.00000 117 -11.0885 2.00000 118 -11.0557 2.00000 119 -10.9962 2.00000 120 -10.8998 2.00000 121 -10.8218 2.00000 122 -10.7019 2.00000 123 -10.6820 2.00000 124 -10.6649 2.00000 125 -10.5485 2.00000 126 -10.5364 2.00000 127 -10.4510 2.00000 128 -10.4035 2.00000 129 -10.1442 2.00000 130 -10.0260 2.00000 131 -9.9630 2.00000 132 -9.9574 2.00000 133 -9.9308 2.00000 134 -9.8646 2.00000 135 -9.8322 2.00000 136 -9.8183 2.00000 137 -9.7844 2.00000 138 -9.7811 2.00000 139 -9.7516 2.00000 140 -9.6824 2.00000 141 -9.6488 2.00000 142 -9.5488 2.00000 143 -9.5185 2.00000 144 -9.4545 2.00000 145 -9.4398 2.00000 146 -9.3241 2.00000 147 -9.2214 2.00000 148 -9.2126 2.00000 149 -9.1311 2.00000 150 -9.0830 2.00000 151 -9.0713 2.00000 152 -9.0444 2.00000 153 -8.9578 2.00000 154 -8.9413 2.00000 155 -8.8971 2.00000 156 -8.8907 2.00000 157 -8.8108 2.00000 158 -8.7366 2.00000 159 -8.7042 2.00000 160 -8.5094 2.00000 161 -8.4752 2.00000 162 -8.2358 2.00000 163 -8.1285 2.00000 164 -8.1033 2.00000 165 -8.0954 2.00000 166 -7.8008 2.00000 167 -7.7068 2.00000 168 -7.6831 2.00000 169 -7.5132 2.00000 170 -7.4927 2.00000 171 -7.4510 2.00000 172 -7.4125 2.00000 173 -7.3313 2.00000 174 -7.2944 2.00000 175 -7.2418 2.00000 176 -7.2095 2.00000 177 -7.2001 2.00000 178 -7.1868 2.00000 179 -7.1669 2.00000 180 -7.1505 2.00000 181 -7.0987 2.00000 182 -7.0625 2.00000 183 -6.9978 2.00000 184 -6.8958 2.00000 185 -6.8335 2.00000 186 -6.8255 2.00000 187 -6.7878 2.00000 188 -6.7767 2.00000 189 -6.7152 2.00000 190 -6.7063 2.00000 191 -6.5990 2.00000 192 -6.5812 2.00000 193 -6.5358 2.00000 194 -6.5165 2.00000 195 -6.4875 2.00000 196 -6.4777 2.00000 197 -6.4345 2.00000 198 -6.4169 2.00000 199 -6.3912 2.00000 200 -6.3834 2.00000 201 -6.3515 2.00000 202 -6.2930 2.00000 203 -6.2901 2.00000 204 -6.2391 2.00000 205 -6.2175 2.00000 206 -6.1547 2.00000 207 -6.1087 2.00000 208 -6.0774 2.00000 209 -6.0702 2.00000 210 -6.0696 2.00000 211 -6.0400 2.00000 212 -6.0143 2.00000 213 -5.9909 2.00000 214 -5.9848 2.00000 215 -5.8792 2.00000 216 -5.8334 2.00000 217 -5.8165 2.00000 218 -5.7588 2.00000 219 -5.7555 2.00000 220 -5.7344 2.00000 221 -5.7043 2.00000 222 -5.6401 2.00000 223 -5.6040 2.00000 224 -5.5641 2.00000 225 -5.5451 2.00000 226 -5.5023 2.00000 227 -5.4897 2.00000 228 -5.4870 2.00000 229 -5.4021 2.00000 230 -5.3963 2.00000 231 -5.3853 2.00000 232 -5.3804 2.00000 233 -5.2799 2.00000 234 -5.2777 2.00000 235 -5.2389 2.00000 236 -5.2138 2.00000 237 -5.1900 2.00000 238 -5.1838 2.00000 239 -5.1678 2.00000 240 -5.1405 2.00000 241 -5.1235 2.00000 242 -5.1000 2.00000 243 -5.0507 2.00000 244 -4.9975 2.00000 245 -4.8511 2.00000 246 -4.8103 2.00000 247 -4.8096 2.00000 248 -4.7415 2.00000 249 -4.7201 2.00000 250 -4.6761 2.00000 251 -4.6738 2.00000 252 -4.6178 2.00000 253 -4.5962 2.00000 254 -4.5735 2.00000 255 -4.5324 2.00000 256 -4.4381 2.00000 257 -4.4278 2.00000 258 -4.3907 2.00000 259 -4.3182 2.00000 260 -4.2659 2.00000 261 -4.2262 2.00000 262 -4.1943 2.00000 263 -4.1904 2.00000 264 -4.1610 2.00000 265 -4.1490 2.00000 266 -4.1228 2.00000 267 -4.1054 2.00000 268 -4.1034 2.00000 269 -4.0923 2.00000 270 -4.0844 2.00000 271 -4.0530 2.00000 272 -4.0274 2.00000 273 -3.9860 2.00000 274 -3.8865 2.00000 275 -3.8197 2.00000 276 -3.8059 2.00000 277 -3.6970 2.00000 278 -3.6613 2.00000 279 -3.6343 2.00000 280 -3.4662 2.00000 281 0.3906 0.00000 282 0.8670 0.00000 283 1.1293 0.00000 284 1.4919 0.00000 285 1.5942 0.00000 286 1.6933 0.00000 287 1.8868 0.00000 288 1.9568 0.00000 289 2.1127 0.00000 290 2.3099 0.00000 291 2.3716 0.00000 292 2.5180 0.00000 293 2.5705 0.00000 294 2.7659 0.00000 295 2.8340 0.00000 296 2.8801 0.00000 297 2.9431 0.00000 298 2.9726 0.00000 299 3.0697 0.00000 300 3.0984 0.00000 301 3.1164 0.00000 302 3.1276 0.00000 303 3.1626 0.00000 304 3.1954 0.00000 305 3.2507 0.00000 306 3.2508 0.00000 307 3.3429 0.00000 308 3.3973 0.00000 309 3.4261 0.00000 310 3.4627 0.00000 311 3.5201 0.00000 312 3.5266 0.00000 313 3.5780 0.00000 314 3.5944 0.00000 315 3.6376 0.00000 316 3.6949 0.00000 317 3.7256 0.00000 318 3.7348 0.00000 319 3.7487 0.00000 320 3.7766 0.00000 321 3.8381 0.00000 322 3.8619 0.00000 323 3.8809 0.00000 324 3.9031 0.00000 325 3.9116 0.00000 326 3.9664 0.00000 327 3.9908 0.00000 328 4.0101 0.00000 329 4.0649 0.00000 330 4.0755 0.00000 331 4.1002 0.00000 332 4.1256 0.00000 333 4.1704 0.00000 334 4.1709 0.00000 335 4.1886 0.00000 336 4.1910 0.00000 337 4.2131 0.00000 338 4.2716 0.00000 339 4.2865 0.00000 340 4.3417 0.00000 341 4.3568 0.00000 342 4.3783 0.00000 343 4.4062 0.00000 344 4.4486 0.00000 345 4.4549 0.00000 346 4.4758 0.00000 347 4.4884 0.00000 348 4.5268 0.00000 349 4.5523 0.00000 350 4.5559 0.00000 351 4.5720 0.00000 352 4.6385 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1514 2.00000 2 -31.7114 2.00000 3 -31.5352 2.00000 4 -31.5345 2.00000 5 -31.3713 2.00000 6 -31.3711 2.00000 7 -31.1864 2.00000 8 -30.5306 2.00000 9 -27.6689 2.00000 10 -27.6582 2.00000 11 -27.1056 2.00000 12 -27.0988 2.00000 13 -26.4990 2.00000 14 -26.4988 2.00000 15 -26.1983 2.00000 16 -26.1981 2.00000 17 -24.5083 2.00000 18 -24.4771 2.00000 19 -24.2080 2.00000 20 -24.2038 2.00000 21 -24.1037 2.00000 22 -24.0807 2.00000 23 -23.7400 2.00000 24 -23.7299 2.00000 25 -23.6538 2.00000 26 -23.6077 2.00000 27 -23.6051 2.00000 28 -23.5499 2.00000 29 -23.4916 2.00000 30 -23.4419 2.00000 31 -23.4223 2.00000 32 -23.3980 2.00000 33 -23.3894 2.00000 34 -23.2626 2.00000 35 -23.2586 2.00000 36 -23.2538 2.00000 37 -23.1408 2.00000 38 -23.1408 2.00000 39 -23.0736 2.00000 40 -23.0681 2.00000 41 -22.9277 2.00000 42 -22.9165 2.00000 43 -22.8685 2.00000 44 -22.8562 2.00000 45 -22.8074 2.00000 46 -22.7923 2.00000 47 -22.5166 2.00000 48 -22.5149 2.00000 49 -22.3925 2.00000 50 -22.3918 2.00000 51 -22.1033 2.00000 52 -22.1031 2.00000 53 -22.0471 2.00000 54 -22.0428 2.00000 55 -21.9897 2.00000 56 -21.9880 2.00000 57 -21.9380 2.00000 58 -21.9297 2.00000 59 -21.8823 2.00000 60 -21.7133 2.00000 61 -21.7080 2.00000 62 -21.4701 2.00000 63 -17.7374 2.00000 64 -17.3042 2.00000 65 -16.9268 2.00000 66 -16.4275 2.00000 67 -16.3668 2.00000 68 -16.3537 2.00000 69 -16.1928 2.00000 70 -16.0462 2.00000 71 -15.6891 2.00000 72 -15.6047 2.00000 73 -15.5875 2.00000 74 -15.2362 2.00000 75 -15.2034 2.00000 76 -15.1465 2.00000 77 -15.1015 2.00000 78 -15.1000 2.00000 79 -15.0891 2.00000 80 -15.0760 2.00000 81 -15.0514 2.00000 82 -15.0241 2.00000 83 -14.9757 2.00000 84 -14.9687 2.00000 85 -14.8888 2.00000 86 -14.8829 2.00000 87 -14.8014 2.00000 88 -14.7939 2.00000 89 -14.6981 2.00000 90 -14.6805 2.00000 91 -14.6735 2.00000 92 -14.1087 2.00000 93 -14.0493 2.00000 94 -14.0489 2.00000 95 -13.3856 2.00000 96 -13.1510 2.00000 97 -13.0766 2.00000 98 -12.8871 2.00000 99 -12.5135 2.00000 100 -12.4172 2.00000 101 -12.2188 2.00000 102 -12.1932 2.00000 103 -12.1373 2.00000 104 -12.0971 2.00000 105 -11.9159 2.00000 106 -11.8340 2.00000 107 -11.7300 2.00000 108 -11.7124 2.00000 109 -11.6774 2.00000 110 -11.6722 2.00000 111 -11.6523 2.00000 112 -11.3982 2.00000 113 -11.3910 2.00000 114 -11.1718 2.00000 115 -11.1474 2.00000 116 -11.1254 2.00000 117 -11.0862 2.00000 118 -11.0703 2.00000 119 -10.9918 2.00000 120 -10.8760 2.00000 121 -10.8282 2.00000 122 -10.7284 2.00000 123 -10.6871 2.00000 124 -10.6731 2.00000 125 -10.5309 2.00000 126 -10.5068 2.00000 127 -10.4698 2.00000 128 -10.3802 2.00000 129 -10.1564 2.00000 130 -10.0223 2.00000 131 -9.9418 2.00000 132 -9.9338 2.00000 133 -9.9308 2.00000 134 -9.8933 2.00000 135 -9.8401 2.00000 136 -9.8306 2.00000 137 -9.8004 2.00000 138 -9.7687 2.00000 139 -9.7514 2.00000 140 -9.6464 2.00000 141 -9.6171 2.00000 142 -9.6041 2.00000 143 -9.5726 2.00000 144 -9.5641 2.00000 145 -9.5265 2.00000 146 -9.2926 2.00000 147 -9.2379 2.00000 148 -9.2235 2.00000 149 -9.1106 2.00000 150 -9.0493 2.00000 151 -9.0134 2.00000 152 -8.9595 2.00000 153 -8.9391 2.00000 154 -8.9291 2.00000 155 -8.9228 2.00000 156 -8.8540 2.00000 157 -8.8104 2.00000 158 -8.7213 2.00000 159 -8.6755 2.00000 160 -8.4988 2.00000 161 -8.4753 2.00000 162 -8.2342 2.00000 163 -8.1254 2.00000 164 -8.1015 2.00000 165 -8.0991 2.00000 166 -7.7832 2.00000 167 -7.6955 2.00000 168 -7.6873 2.00000 169 -7.5749 2.00000 170 -7.4729 2.00000 171 -7.4525 2.00000 172 -7.4040 2.00000 173 -7.3377 2.00000 174 -7.2884 2.00000 175 -7.2670 2.00000 176 -7.2375 2.00000 177 -7.2030 2.00000 178 -7.1427 2.00000 179 -7.1316 2.00000 180 -7.1178 2.00000 181 -7.0438 2.00000 182 -7.0146 2.00000 183 -6.9605 2.00000 184 -6.8836 2.00000 185 -6.8342 2.00000 186 -6.8281 2.00000 187 -6.8081 2.00000 188 -6.7641 2.00000 189 -6.7517 2.00000 190 -6.7290 2.00000 191 -6.6425 2.00000 192 -6.5883 2.00000 193 -6.5583 2.00000 194 -6.5469 2.00000 195 -6.5429 2.00000 196 -6.5178 2.00000 197 -6.4343 2.00000 198 -6.4230 2.00000 199 -6.4160 2.00000 200 -6.3975 2.00000 201 -6.3086 2.00000 202 -6.3008 2.00000 203 -6.2921 2.00000 204 -6.2369 2.00000 205 -6.2119 2.00000 206 -6.1466 2.00000 207 -6.0811 2.00000 208 -6.0782 2.00000 209 -6.0686 2.00000 210 -6.0620 2.00000 211 -6.0212 2.00000 212 -6.0047 2.00000 213 -5.9837 2.00000 214 -5.9797 2.00000 215 -5.9197 2.00000 216 -5.8538 2.00000 217 -5.8292 2.00000 218 -5.7751 2.00000 219 -5.7531 2.00000 220 -5.7366 2.00000 221 -5.6978 2.00000 222 -5.6861 2.00000 223 -5.6590 2.00000 224 -5.5793 2.00000 225 -5.5186 2.00000 226 -5.5162 2.00000 227 -5.4819 2.00000 228 -5.4713 2.00000 229 -5.4038 2.00000 230 -5.3940 2.00000 231 -5.3806 2.00000 232 -5.3728 2.00000 233 -5.2828 2.00000 234 -5.2815 2.00000 235 -5.2283 2.00000 236 -5.2128 2.00000 237 -5.1890 2.00000 238 -5.1750 2.00000 239 -5.1739 2.00000 240 -5.1411 2.00000 241 -5.1191 2.00000 242 -5.0844 2.00000 243 -5.0412 2.00000 244 -5.0026 2.00000 245 -4.8445 2.00000 246 -4.8164 2.00000 247 -4.8085 2.00000 248 -4.7327 2.00000 249 -4.7193 2.00000 250 -4.6825 2.00000 251 -4.6702 2.00000 252 -4.6059 2.00000 253 -4.5920 2.00000 254 -4.5782 2.00000 255 -4.5335 2.00000 256 -4.4456 2.00000 257 -4.4249 2.00000 258 -4.4027 2.00000 259 -4.3334 2.00000 260 -4.2771 2.00000 261 -4.2161 2.00000 262 -4.1984 2.00000 263 -4.1932 2.00000 264 -4.1537 2.00000 265 -4.1459 2.00000 266 -4.1276 2.00000 267 -4.1272 2.00000 268 -4.1196 2.00000 269 -4.1112 2.00000 270 -4.0813 2.00000 271 -4.0409 2.00000 272 -3.9909 2.00000 273 -3.9597 2.00000 274 -3.8863 2.00000 275 -3.8310 2.00000 276 -3.8152 2.00000 277 -3.6945 2.00000 278 -3.6622 2.00000 279 -3.6312 2.00000 280 -3.4686 2.00000 281 0.8191 0.00000 282 0.8990 0.00000 283 1.3397 0.00000 284 1.3789 0.00000 285 1.5474 0.00000 286 1.7266 0.00000 287 1.7727 0.00000 288 1.8694 0.00000 289 1.9399 0.00000 290 2.2502 0.00000 291 2.3118 0.00000 292 2.4032 0.00000 293 2.5491 0.00000 294 2.5891 0.00000 295 2.7427 0.00000 296 2.8363 0.00000 297 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1.70112 2.31177 4.14459 0.028282 0.035609 -0.022307 1.70112 13.74383 4.14459 0.028282 -0.035609 -0.022307 0.35175 2.48900 3.26722 -0.016769 -0.053089 -0.001869 0.35175 13.56660 3.26722 -0.016769 0.053089 -0.001869 4.50893 5.72745 0.90769 0.001274 0.005932 0.007441 4.50893 10.32815 0.90769 0.001274 -0.005932 0.007441 5.62337 6.70289 0.53417 -0.010067 -0.019498 0.072746 5.62337 9.35271 0.53417 -0.010067 0.019498 0.072746 1.46540 1.33199 0.34745 0.001686 -0.007034 -0.017161 1.46540 14.72361 0.34745 0.001686 0.007034 -0.017161 3.01605 1.70143 0.30135 -0.005274 0.047761 0.020735 3.01605 14.35417 0.30135 -0.005274 -0.047761 0.020735 7.89506 1.89957 4.01800 -0.009290 -0.023063 0.023607 7.89506 14.15603 4.01800 -0.009290 0.023063 0.023607 7.64667 3.08010 3.02591 -0.007236 0.015395 0.020852 7.64667 12.97550 3.02591 -0.007236 -0.015395 0.020852 5.50128 0.00000 5.44592 0.009927 0.000000 -0.091814 4.13952 0.00000 6.22262 -0.052675 0.000000 -0.039177 ----------------------------------------------------------------------------------- total drift: 0.084719 0.000000 0.039183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7929715414 eV energy without entropy= -676.7929715414 energy(sigma->0) = -676.79297154 d Force = 0.1342197E-01[ 0.711E-02, 0.197E-01] d Energy = 0.1321410E-01 0.208E-03 d Force = 0.3600837E+02[ 0.361E+02, 0.360E+02] d Ewald = 0.3600843E+02-0.692E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013214 1 .order -0.013422 -0.019738 -0.007106 (g-gl).g = 0.410E-01 g.g = 0.526E-01 gl.gl = 0.466E-01 g(Force) = 0.526E-01 g(Stress)= 0.000E+00 ortho = 0.514E-03 gamma = 0.87986 trial = 0.37179 opt step = 0.58094 (harmonic = 0.58094) maximal distance =0.01979727 next E = -676.795178 (d E = -0.01542) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2467752E-02 (-0.2655322E+00) number of electron 559.9999940 magnetization augmentation part 34.7276990 magnetization free energy = -0.667552935119E+03 energy without entropy= -0.667552935119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5836674E-02 (-0.6647037E-02) number of electron 559.9999940 magnetization augmentation part 34.7287355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8992 0.8992 free energy = -0.667558771792E+03 energy without entropy= -0.667558771792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3677886E-03 (-0.1327729E-03) number of electron 559.9999940 magnetization augmentation part 34.7279667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 1.0291 1.8068 free energy = -0.667558404004E+03 energy without entropy= -0.667558404004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6984459E-04 (-0.1320103E-03) number of electron 559.9999940 magnetization augmentation part 34.7274450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.0541 0.9540 0.9540 free energy = -0.667558334159E+03 energy without entropy= -0.667558334159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3987167E-05 (-0.2273279E-04) number of electron 559.9999940 magnetization augmentation part 34.7274450 magnetization free energy = -0.667558338146E+03 energy without entropy= -0.667558338146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9873 2 -38.4638 3 -38.8048 4 -38.8048 5 -37.7978 6 -39.4307 7 -38.6169 8 -38.6169 9 -43.2534 10 -43.2534 11 -43.7068 12 -43.7068 13 -44.0553 14 -43.9330 15 -43.4134 16 -43.4134 17 -98.0900 18 -98.0900 19 -97.8324 20 -97.8324 21 -99.2150 22 -99.2150 23 -98.7611 24 -98.7611 25 -97.3330 26 -96.7870 27 -96.6467 28 -96.6467 29 -98.1142 30 -97.6307 31 -96.3880 32 -96.3880 33 -77.8411 34 -77.8411 35 -77.6879 36 -77.6879 37 -77.7426 38 -77.7426 39 -77.4807 40 -77.4807 41 -77.3378 42 -77.3378 43 -77.3387 44 -77.3387 45 -77.9520 46 -77.9520 47 -77.3863 48 -77.3863 49 -77.2313 50 -79.9298 51 -78.7426 52 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-.398E-12 -.142E-12 0.462E-12 0.533E+02 0.000E+00 -.820E+02 -.496E-01 0.595E-11 0.425E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.01587 8.02780 3.86847 0.045557 0.000000 0.022246 4.47787 8.02780 6.46462 0.022702 0.000000 -0.020801 5.44874 13.30701 6.29908 -0.009700 -0.003976 -0.008631 5.44874 2.74859 6.29908 -0.009700 0.003976 -0.008631 1.50135 0.00000 8.26144 0.002498 0.000000 0.000045 2.95672 0.00000 3.43480 0.014452 0.000000 0.002353 3.06758 4.77636 4.49307 0.016053 0.004197 0.007814 3.06758 11.27924 4.49307 0.016053 -0.004197 0.007814 8.79224 11.86015 5.26054 0.019053 0.017524 -0.030025 8.79224 4.19545 5.26054 0.019053 -0.017524 -0.030025 1.91589 3.50291 1.54437 0.067222 -0.020036 -0.017199 1.91589 12.55269 1.54437 0.067222 0.020036 -0.017199 1.27393 8.02780 1.37134 0.024574 0.000000 -0.006202 5.89919 0.00000 1.50425 0.028821 0.000000 0.039780 6.55457 11.83946 9.21260 0.012249 -0.017390 -0.018993 6.55457 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0.009321 0.000000 -0.106788 4.13801 0.00000 6.21933 -0.035979 0.000000 -0.042890 ----------------------------------------------------------------------------------- total drift: 0.066353 0.000000 0.064804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7949479229 eV energy without entropy= -676.7949479229 energy(sigma->0) = -676.79494792 d Force = 0.1961200E-02[-0.751E-04, 0.400E-02] d Energy = 0.1976381E-02-0.152E-04 d Force = 0.2030669E+02[ 0.203E+02, 0.203E+02] d Ewald = 0.2030670E+02-0.134E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8677424E-03 (-0.5744924E+00) number of electron 559.9999951 magnetization augmentation part 34.7292333 magnetization free energy = -0.667557466417E+03 energy without entropy= -0.667557466417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1285040E-01 (-0.1452229E-01) number of electron 559.9999951 magnetization augmentation part 34.7315964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9249 0.9249 free energy = -0.667570316818E+03 energy without entropy= -0.667570316818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8350372E-03 (-0.3001356E-03) number of electron 559.9999951 magnetization augmentation part 34.7301986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 1.0835 1.6790 free energy = -0.667569481780E+03 energy without entropy= -0.667569481780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1801328E-03 (-0.2352796E-03) number of electron 559.9999951 magnetization augmentation part 34.7292411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 1.9523 0.9964 0.9964 free energy = -0.667569301648E+03 energy without entropy= -0.667569301648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4616639E-05 (-0.4003760E-04) number of electron 559.9999951 magnetization augmentation part 34.7292411 magnetization free energy = -0.667569306264E+03 energy without entropy= -0.667569306264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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---------------------------------------- Number of pair interactions contributing to vdW energy: 1252067 Edisp (eV): -9.23491 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 97624.58838 96573.65026************ -0.00000 0.00000 627.94880 Hartree106504.12426106246.97231-95797.50285 -0.00000 -0.00000 366.79342 E(xc) -2503.85173 -2508.11254 -2506.90322 -0.00000 0.00000 2.67528 Local ************************197654.13199 -0.00000 -0.00000 -923.62529 n-local -662.61142 -679.82798 -680.44293 0.00000 0.00000 -4.79923 augment 147.33154 164.83595 161.91092 -0.00000 0.00000 -3.78344 Kinetic 10069.99757 10347.17915 10279.46498 -0.00000 -0.00000 -66.64324 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.64755 -9.68100 -8.48907 0.00000 -0.00000 0.49504 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0.35413 13.56391 3.26410 -0.022229 0.050178 -0.003269 4.49562 5.71901 0.90112 0.013966 0.007539 0.004864 4.49562 10.33659 0.90112 0.013966 -0.007539 0.004864 5.61387 6.70031 0.55320 -0.038870 -0.030209 0.067910 5.61387 9.35529 0.55320 -0.038870 0.030209 0.067910 1.47246 1.33508 0.33652 0.046626 0.073360 -0.029825 1.47246 14.72052 0.33652 0.046626 -0.073360 -0.029825 3.02277 1.70555 0.29994 -0.000237 0.069452 0.018069 3.02277 14.35005 0.29994 -0.000237 -0.069452 0.018069 7.90576 1.89537 4.01656 -0.001455 -0.016722 0.031605 7.90576 14.16023 4.01656 -0.001455 0.016722 0.031605 7.65918 3.07620 3.02815 -0.037722 0.044846 -0.026956 7.65918 12.97940 3.02815 -0.037722 -0.044846 -0.026956 5.50206 0.00000 5.43831 -0.038630 0.000000 -0.003068 4.13507 0.00000 6.21363 0.013069 0.000000 -0.038374 ----------------------------------------------------------------------------------- total drift: 0.105446 0.000000 0.098438 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8042178069 eV energy without entropy= -676.8042178069 energy(sigma->0) = -676.80421781 d Force = 0.9539230E-02[ 0.466E-02, 0.144E-01] d Energy = 0.9269884E-02 0.269E-03 d Force = 0.3327851E+02[ 0.333E+02, 0.332E+02] d Ewald = 0.3327854E+02-0.282E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009270 1 .order -0.009539 -0.014418 -0.004661 (g-gl).g = 0.393E-01 g.g = 0.351E-01 gl.gl = 0.526E-01 g(Force) = 0.351E-01 g(Stress)= 0.000E+00 ortho =-0.359E-03 gamma = 0.74618 trial = 0.41362 opt step = 0.61121 (harmonic = 0.61121) maximal distance =0.01758504 next E = -676.805600 (d E = -0.01065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8767980E-03 (-0.1309032E+00) number of electron 559.9999957 magnetization augmentation part 34.7300957 magnetization free energy = -0.667568424850E+03 energy without entropy= -0.667568424850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2930218E-02 (-0.3306310E-02) number of electron 559.9999957 magnetization augmentation part 34.7311650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.667571355068E+03 energy without entropy= -0.667571355068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1755618E-03 (-0.6769975E-04) number of electron 559.9999957 magnetization augmentation part 34.7306427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 1.0731 1.7227 free energy = -0.667571179506E+03 energy without entropy= -0.667571179506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1875358E-04 (-0.5261357E-04) number of electron 559.9999957 magnetization augmentation part 34.7306427 magnetization free energy = -0.667571160753E+03 energy without entropy= -0.667571160753E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9791 2 -38.4692 3 -38.8100 4 -38.8100 5 -37.8134 6 -39.4389 7 -38.6165 8 -38.6165 9 -43.2570 10 -43.2570 11 -43.6965 12 -43.6965 13 -44.0576 14 -43.9344 15 -43.4212 16 -43.4212 17 -98.1025 18 -98.1025 19 -97.8325 20 -97.8325 21 -99.1987 22 -99.1987 23 -98.7514 24 -98.7514 25 -97.3267 26 -96.7895 27 -96.6479 28 -96.6479 29 -98.1329 30 -97.6432 31 -96.3766 32 -96.3766 33 -77.8607 34 -77.8607 35 -77.6867 36 -77.6867 37 -77.7480 38 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4.01626 0.000792 0.014269 0.033923 7.66262 3.07523 3.02873 -0.040829 0.049679 -0.033407 7.66262 12.98037 3.02873 -0.040829 -0.049679 -0.033407 5.50231 0.00000 5.43573 -0.060397 0.000000 0.046316 4.13367 0.00000 6.21090 0.037194 0.000000 -0.035209 ----------------------------------------------------------------------------------- total drift: 0.016780 0.000000 0.066597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8052549330 eV energy without entropy= -676.8052549330 energy(sigma->0) = -676.80525493 d Force = 0.8602461E-03[-0.506E-03, 0.223E-02] d Energy = 0.1037126E-02-0.177E-03 d Force = 0.1593078E+02[ 0.159E+02, 0.159E+02] d Ewald = 0.1593079E+02-0.241E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1872933E-02 (-0.4753335E+00) number of electron 559.9999956 magnetization augmentation part 34.7299209 magnetization free energy = -0.667573052440E+03 energy without entropy= -0.667573052440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1042395E-01 (-0.1159898E-01) number of electron 559.9999956 magnetization augmentation part 34.7335890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 0.8707 free energy = -0.667583476389E+03 energy without entropy= -0.667583476389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6471665E-03 (-0.2261787E-03) number of electron 559.9999956 magnetization augmentation part 34.7314756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 1.0231 1.9340 free energy = -0.667582829223E+03 energy without entropy= -0.667582829223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1520119E-03 (-0.2277511E-03) number of electron 559.9999956 magnetization augmentation part 34.7295109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 2.0991 0.9961 0.9386 free energy = -0.667582677211E+03 energy without entropy= -0.667582677211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5469410E-05 (-0.4094257E-04) number of electron 559.9999956 magnetization augmentation part 34.7295109 magnetization free energy = -0.667582682680E+03 energy without entropy= -0.667582682680E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9726 2 -38.4640 3 -38.8113 4 -38.8113 5 -37.8154 6 -39.4411 7 -38.6138 8 -38.6138 9 -43.2583 10 -43.2583 11 -43.6970 12 -43.6970 13 -44.0441 14 -43.9363 15 -43.4317 16 -43.4317 17 -98.1072 18 -98.1072 19 -97.8380 20 -97.8380 21 -99.1893 22 -99.1893 23 -98.7529 24 -98.7529 25 -97.3173 26 -96.7900 27 -96.6479 28 -96.6479 29 -98.1375 30 -97.6301 31 -96.3750 32 -96.3750 33 -77.8756 34 -77.8756 35 -77.6946 36 -77.6946 37 -77.7619 38 -77.7619 39 -77.5137 40 -77.5137 41 -77.3444 42 -77.3444 43 -77.3106 44 -77.3106 45 -77.9542 46 -77.9542 47 -77.3874 48 -77.3874 49 -77.2695 50 -79.9213 51 -78.7467 52 -78.7467 53 -77.0403 54 -77.0403 55 -78.8554 56 -78.8554 57 -78.8636 58 -78.8636 59 -79.1118 60 -78.5684 61 -78.5684 62 -78.6154 63 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0.00000 301 3.1111 0.00000 302 3.1444 0.00000 303 3.1579 0.00000 304 3.1993 0.00000 305 3.2506 0.00000 306 3.2741 0.00000 307 3.3442 0.00000 308 3.4055 0.00000 309 3.4313 0.00000 310 3.4578 0.00000 311 3.5239 0.00000 312 3.5382 0.00000 313 3.5974 0.00000 314 3.6113 0.00000 315 3.6397 0.00000 316 3.7091 0.00000 317 3.7209 0.00000 318 3.7321 0.00000 319 3.7498 0.00000 320 3.7680 0.00000 321 3.8527 0.00000 322 3.8771 0.00000 323 3.8822 0.00000 324 3.9106 0.00000 325 3.9222 0.00000 326 3.9829 0.00000 327 4.0020 0.00000 328 4.0211 0.00000 329 4.0728 0.00000 330 4.0738 0.00000 331 4.1053 0.00000 332 4.1340 0.00000 333 4.1804 0.00000 334 4.1834 0.00000 335 4.1852 0.00000 336 4.1880 0.00000 337 4.2145 0.00000 338 4.2726 0.00000 339 4.2947 0.00000 340 4.3534 0.00000 341 4.3600 0.00000 342 4.3876 0.00000 343 4.4191 0.00000 344 4.4592 0.00000 345 4.4612 0.00000 346 4.4722 0.00000 347 4.5014 0.00000 348 4.5356 0.00000 349 4.5614 0.00000 350 4.5637 0.00000 351 4.5822 0.00000 352 4.6493 0.00000 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-0.001257 1.70136 2.31095 4.13771 0.050032 0.040946 -0.001310 1.70136 13.74465 4.13771 0.050032 -0.040946 -0.001310 0.35549 2.49254 3.26149 -0.013837 -0.045456 -0.001515 0.35549 13.56306 3.26149 -0.013837 0.045456 -0.001515 4.48516 5.71233 0.89595 0.021171 0.027737 -0.016187 4.48516 10.34327 0.89595 0.021171 -0.027737 -0.016187 5.60510 6.69739 0.57044 -0.016546 -0.020682 0.068582 5.60510 9.35821 0.57044 -0.016546 0.020682 0.068582 1.47942 1.33946 0.32686 -0.005877 0.009788 -0.009124 1.47942 14.71614 0.32686 -0.005877 -0.009788 -0.009124 3.02813 1.71073 0.29927 0.036568 0.049187 0.021236 3.02813 14.34487 0.29927 0.036568 -0.049187 0.021236 7.91441 1.89151 4.01621 -0.004292 -0.024320 0.036792 7.91441 14.16409 4.01621 -0.004292 0.024320 0.036792 7.66838 3.07418 3.02931 -0.023675 0.034815 -0.004839 7.66838 12.98142 3.02931 -0.023675 -0.034815 -0.004839 5.50186 0.00000 5.43166 -0.060248 0.000000 0.039998 4.13163 0.00000 6.20530 0.060004 0.000000 -0.032955 ----------------------------------------------------------------------------------- total drift: 0.018502 0.000000 0.114254 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8158449969 eV energy without entropy= -676.8158449969 energy(sigma->0) = -676.81584500 d Force = 0.1024123E-01[ 0.783E-02, 0.127E-01] d Energy = 0.1059006E-01-0.349E-03 d Force = 0.3098026E+02[ 0.310E+02, 0.309E+02] d Ewald = 0.3098024E+02 0.149E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010590 1 .order -0.010241 -0.012654 -0.007828 (g-gl).g = 0.404E-01 g.g = 0.426E-01 gl.gl = 0.351E-01 g(Force) = 0.426E-01 g(Stress)= 0.000E+00 ortho =-0.256E-02 gamma = 1.14882 trial = 0.31873 opt step = 0.83567 (harmonic = 0.83567) maximal distance =0.03030945 next E = -676.821844 (d E = -0.01659) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1983892E-01 (-0.1247947E+01) number of electron 559.9999944 magnetization augmentation part 34.7297501 magnetization free energy = -0.667562838287E+03 energy without entropy= -0.667562838287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2767376E-01 (-0.3066215E-01) number of electron 559.9999944 magnetization augmentation part 34.7361809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8666 0.8666 free energy = -0.667590512045E+03 energy without entropy= -0.667590512045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1694526E-02 (-0.5945500E-03) number of electron 559.9999944 magnetization augmentation part 34.7322083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 1.0249 1.9181 free energy = -0.667588817519E+03 energy without entropy= -0.667588817519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4529065E-03 (-0.5711225E-03) number of electron 559.9999944 magnetization augmentation part 34.7287378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 2.1035 1.0057 0.9389 free energy = -0.667588364612E+03 energy without entropy= -0.667588364612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7556235E-05 (-0.1023120E-03) number of electron 559.9999944 magnetization augmentation part 34.7300245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.4749 1.0461 1.0461 0.8166 free energy = -0.667588372169E+03 energy without entropy= -0.667588372169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.4414144E-04 (-0.2373915E-04) number of electron 559.9999944 magnetization augmentation part 34.7300245 magnetization free energy = -0.667588416310E+03 energy without entropy= -0.667588416310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9612 2 -38.4536 3 -38.8127 4 -38.8127 5 -37.8154 6 -39.4438 7 -38.6095 8 -38.6095 9 -43.2605 10 -43.2605 11 -43.6990 12 -43.6990 13 -44.0202 14 -43.9390 15 -43.4498 16 -43.4498 17 -98.1141 18 -98.1141 19 -97.8458 20 -97.8458 21 -99.1733 22 -99.1733 23 -98.7549 24 -98.7549 25 -97.3026 26 -96.7906 27 -96.6471 28 -96.6471 29 -98.1438 30 -97.6070 31 -96.3726 32 -96.3726 33 -77.9000 34 -77.9000 35 -77.7041 36 -77.7041 37 -77.7835 38 -77.7835 39 -77.5016 40 -77.5016 41 -77.3406 42 -77.3406 43 -77.3372 44 -77.3372 45 -77.9592 46 -77.9592 47 -77.3636 48 -77.3636 49 -77.2973 50 -79.9181 51 -78.7389 52 -78.7389 53 -77.0381 54 -77.0381 55 -78.8698 56 -78.8698 57 -78.8607 58 -78.8607 59 -79.1380 60 -78.5761 61 -78.5761 62 -78.5937 63 -78.5937 64 -78.7233 65 -78.7233 66 -78.9114 67 -78.9114 68 -78.7113 69 -78.7113 70 -78.1432 71 -78.1432 72 -78.8436 73 -78.8436 74 -78.1519 75 -78.1519 76 -80.0160 77 -76.8003 78 -79.2050 79 -79.2050 80 -78.1152 81 -78.1152 82 -79.5056 83 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8200277792 eV energy without entropy= -676.8200277792 energy(sigma->0) = -676.82002778 d Force = 0.3974982E-02[-0.475E-02, 0.127E-01] d Energy = 0.4182782E-02-0.208E-03 d Force = 0.5041820E+02[ 0.505E+02, 0.503E+02] d Ewald = 0.5041816E+02 0.420E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1632469E-02 (-0.9202813E-01) number of electron 559.9999947 magnetization augmentation part 34.7308842 magnetization free energy = -0.667586739700E+03 energy without entropy= -0.667586739700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2013777E-02 (-0.2171405E-02) number of electron 559.9999947 magnetization augmentation part 34.7295643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 0.8566 free energy = -0.667588753477E+03 energy without entropy= -0.667588753477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9591365E-04 (-0.4038175E-04) number of electron 559.9999947 magnetization augmentation part 34.7295643 magnetization free energy = -0.667588657564E+03 energy without entropy= -0.667588657564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9606 2 -38.4545 3 -38.8138 4 -38.8138 5 -37.8155 6 -39.4438 7 -38.6096 8 -38.6096 9 -43.2601 10 -43.2601 11 -43.6978 12 -43.6978 13 -44.0212 14 -43.9386 15 -43.4487 16 -43.4487 17 -98.1142 18 -98.1142 19 -97.8457 20 -97.8457 21 -99.1742 22 -99.1742 23 -98.7549 24 -98.7549 25 -97.3053 26 -96.7910 27 -96.6478 28 -96.6478 29 -98.1422 30 -97.6149 31 -96.3722 32 -96.3722 33 -77.8957 34 -77.8957 35 -77.7021 36 -77.7021 37 -77.7786 38 -77.7786 39 -77.5062 40 -77.5062 41 -77.3424 42 -77.3424 43 -77.3310 44 -77.3310 45 -77.9623 46 -77.9623 47 -77.3718 48 -77.3718 49 -77.2967 50 -79.9154 51 -78.7408 52 -78.7408 53 -77.0399 54 -77.0399 55 -78.8679 56 -78.8679 57 -78.8624 58 -78.8624 59 -79.1298 60 -78.5770 61 -78.5770 62 -78.5957 63 -78.5957 64 -78.7227 65 -78.7227 66 -78.9120 67 -78.9120 68 -78.7130 69 -78.7130 70 -78.1431 71 -78.1431 72 -78.8446 73 -78.8446 74 -78.1509 75 -78.1509 76 -80.0093 77 -76.8009 78 -79.2054 79 -79.2054 80 -78.1161 81 -78.1161 82 -79.5009 83 -79.5009 84 -79.5885 85 -79.5885 86 -78.5252 87 -41.3192 88 -41.2090 89 -42.6632 90 -43.9249 91 -41.5362 92 -41.5362 93 -42.1002 94 -42.1002 95 -40.8516 96 -40.8516 97 -40.9266 98 -40.9266 99 -42.5199 100 -42.5199 101 -41.5993 102 -41.5993 103 -42.3284 104 -42.3284 105 -41.6389 106 -41.6389 107 -42.3893 108 -42.6352 109 -42.6133 110 -44.0912 111 -40.8683 112 -40.7895 113 -41.8980 114 -41.8980 115 -42.6688 116 -42.6688 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-0.010186 0.036166 0.040629 7.67519 3.07295 3.02999 -0.003342 0.016601 0.029042 7.67519 12.98265 3.02999 -0.003342 -0.016601 0.029042 5.50133 0.00000 5.42685 -0.059722 0.000000 0.031988 4.12923 0.00000 6.19870 0.084951 0.000000 -0.030050 ----------------------------------------------------------------------------------- total drift: 0.049009 0.000000 0.055526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8206960943 eV energy without entropy= -676.8206960943 energy(sigma->0) = -676.82069609 d Force = 0.5773393E-03[-0.137E-03, 0.129E-02] d Energy = 0.6683151E-03-0.910E-04 d Force =-0.1374022E+02[-0.137E+02,-0.137E+02] d Ewald =-0.1374022E+02-0.264E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3583608E-02 (-0.6496253E+00) number of electron 559.9999933 magnetization augmentation part 34.7319189 magnetization free energy = -0.667585169870E+03 energy without entropy= -0.667585169870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1474349E-01 (-0.1622333E-01) number of electron 559.9999934 magnetization augmentation part 34.7344888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 0.8801 free energy = -0.667599913360E+03 energy without entropy= -0.667599913360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9722329E-03 (-0.2962495E-03) number of electron 559.9999934 magnetization augmentation part 34.7320572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 1.0356 1.8839 free energy = -0.667598941127E+03 energy without entropy= -0.667598941127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3030869E-03 (-0.3009996E-03) number of electron 559.9999934 magnetization augmentation part 34.7303847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.0822 1.0106 0.8880 free energy = -0.667598638040E+03 energy without entropy= -0.667598638040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8857314E-05 (-0.5116489E-04) number of electron 559.9999934 magnetization augmentation part 34.7303847 magnetization free energy = -0.667598646898E+03 energy without entropy= -0.667598646898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9630 2 -38.4670 3 -38.8113 4 -38.8113 5 -37.8234 6 -39.4421 7 -38.6167 8 -38.6167 9 -43.2668 10 -43.2668 11 -43.7000 12 -43.7000 13 -44.0035 14 -43.9305 15 -43.4370 16 -43.4370 17 -98.1081 18 -98.1081 19 -97.8461 20 -97.8461 21 -99.1804 22 -99.1804 23 -98.7582 24 -98.7582 25 -97.3136 26 -96.7964 27 -96.6500 28 -96.6500 29 -98.1483 30 -97.6103 31 -96.3820 32 -96.3820 33 -77.8723 34 -77.8723 35 -77.6922 36 -77.6922 37 -77.7607 38 -77.7607 39 -77.5142 40 -77.5142 41 -77.3479 42 -77.3479 43 -77.3292 44 -77.3292 45 -77.9640 46 -77.9640 47 -77.3950 48 -77.3950 49 -77.3053 50 -79.9182 51 -78.7411 52 -78.7411 53 -77.0352 54 -77.0352 55 -78.8755 56 -78.8755 57 -78.8633 58 -78.8633 59 -79.1364 60 -78.5981 61 -78.5981 62 -78.6063 63 -78.6063 64 -78.7165 65 -78.7165 66 -78.9074 67 -78.9074 68 -78.7005 69 -78.7005 70 -78.1592 71 -78.1592 72 -78.8576 73 -78.8576 74 -78.1358 75 -78.1358 76 -80.0211 77 -76.7943 78 -79.2044 79 -79.2044 80 -78.1151 81 -78.1151 82 -79.4958 83 -79.4958 84 -79.5969 85 -79.5969 86 -78.5300 87 -41.3136 88 -41.2150 89 -42.6690 90 -43.9209 91 -41.5257 92 -41.5257 93 -42.0894 94 -42.0894 95 -40.8617 96 -40.8617 97 -40.9206 98 -40.9206 99 -42.5616 100 -42.5616 101 -41.6168 102 -41.6168 103 -42.3152 104 -42.3152 105 -41.6426 106 -41.6426 107 -42.3844 108 -42.6328 109 -42.6523 110 -44.1052 111 -40.8634 112 -40.7801 113 -41.8966 114 -41.8966 115 -42.6641 116 -42.6641 117 -41.8199 118 -41.8199 119 -42.1679 120 -42.1679 121 -42.5900 122 -42.5900 123 -43.0493 124 -43.0493 125 -42.9348 126 -42.9348 127 -42.5366 128 -42.5366 129 -42.4281 130 -42.3177 E-fermi : -3.1995 XC(G=0): -4.2313 alpha+bet : -3.3226 Fermi energy: -3.1995224357 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1642 2.00000 2 -31.6844 2.00000 3 -31.5416 2.00000 4 -31.5409 2.00000 5 -31.3734 2.00000 6 -31.3732 2.00000 7 -31.1934 2.00000 8 -30.5556 2.00000 9 -27.6562 2.00000 10 -27.6455 2.00000 11 -27.1018 2.00000 12 -27.0948 2.00000 13 -26.5084 2.00000 14 -26.5082 2.00000 15 -26.1909 2.00000 16 -26.1908 2.00000 17 -24.5663 2.00000 18 -24.4737 2.00000 19 -24.2349 2.00000 20 -24.2313 2.00000 21 -24.1623 2.00000 22 -24.1398 2.00000 23 -23.7441 2.00000 24 -23.7231 2.00000 25 -23.7161 2.00000 26 -23.5896 2.00000 27 -23.5829 2.00000 28 -23.5337 2.00000 29 -23.4750 2.00000 30 -23.4611 2.00000 31 -23.4383 2.00000 32 -23.3972 2.00000 33 -23.3897 2.00000 34 -23.2685 2.00000 35 -23.2649 2.00000 36 -23.2472 2.00000 37 -23.1252 2.00000 38 -23.1243 2.00000 39 -23.0587 2.00000 40 -23.0543 2.00000 41 -22.9202 2.00000 42 -22.9042 2.00000 43 -22.8598 2.00000 44 -22.8075 2.00000 45 -22.7994 2.00000 46 -22.7526 2.00000 47 -22.5244 2.00000 48 -22.5226 2.00000 49 -22.4112 2.00000 50 -22.4109 2.00000 51 -22.1007 2.00000 52 -22.1004 2.00000 53 -22.0466 2.00000 54 -22.0429 2.00000 55 -22.0052 2.00000 56 -22.0040 2.00000 57 -21.9764 2.00000 58 -21.9443 2.00000 59 -21.9351 2.00000 60 -21.7089 2.00000 61 -21.7026 2.00000 62 -21.4753 2.00000 63 -17.7807 2.00000 64 -17.2938 2.00000 65 -16.9156 2.00000 66 -16.4282 2.00000 67 -16.3864 2.00000 68 -16.3537 2.00000 69 -16.1735 2.00000 70 -16.0283 2.00000 71 -15.7011 2.00000 72 -15.6180 2.00000 73 -15.6004 2.00000 74 -15.2063 2.00000 75 -15.1816 2.00000 76 -15.1241 2.00000 77 -15.1051 2.00000 78 -15.1001 2.00000 79 -15.0933 2.00000 80 -15.0800 2.00000 81 -15.0574 2.00000 82 -15.0299 2.00000 83 -14.9765 2.00000 84 -14.9735 2.00000 85 -14.8918 2.00000 86 -14.8871 2.00000 87 -14.8007 2.00000 88 -14.7960 2.00000 89 -14.7032 2.00000 90 -14.6878 2.00000 91 -14.6795 2.00000 92 -14.1318 2.00000 93 -14.0728 2.00000 94 -14.0709 2.00000 95 -13.3602 2.00000 96 -13.1362 2.00000 97 -13.0538 2.00000 98 -12.8558 2.00000 99 -12.5898 2.00000 100 -12.4774 2.00000 101 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0.00000 301 3.1061 0.00000 302 3.1425 0.00000 303 3.1549 0.00000 304 3.1968 0.00000 305 3.2474 0.00000 306 3.2810 0.00000 307 3.3472 0.00000 308 3.3972 0.00000 309 3.4200 0.00000 310 3.4541 0.00000 311 3.5216 0.00000 312 3.5327 0.00000 313 3.5874 0.00000 314 3.5930 0.00000 315 3.6290 0.00000 316 3.7056 0.00000 317 3.7175 0.00000 318 3.7251 0.00000 319 3.7492 0.00000 320 3.7608 0.00000 321 3.8519 0.00000 322 3.8739 0.00000 323 3.8740 0.00000 324 3.9130 0.00000 325 3.9134 0.00000 326 3.9856 0.00000 327 4.0072 0.00000 328 4.0133 0.00000 329 4.0678 0.00000 330 4.0722 0.00000 331 4.1043 0.00000 332 4.1246 0.00000 333 4.1773 0.00000 334 4.1804 0.00000 335 4.1861 0.00000 336 4.1867 0.00000 337 4.2140 0.00000 338 4.2673 0.00000 339 4.2955 0.00000 340 4.3485 0.00000 341 4.3523 0.00000 342 4.3840 0.00000 343 4.4200 0.00000 344 4.4561 0.00000 345 4.4644 0.00000 346 4.4655 0.00000 347 4.4958 0.00000 348 4.5315 0.00000 349 4.5538 0.00000 350 4.5677 0.00000 351 4.5820 0.00000 352 4.6353 0.00000 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-22.5234 2.00000 49 -22.4112 2.00000 50 -22.4109 2.00000 51 -22.0999 2.00000 52 -22.0996 2.00000 53 -22.0469 2.00000 54 -22.0432 2.00000 55 -22.0044 2.00000 56 -22.0027 2.00000 57 -21.9768 2.00000 58 -21.9436 2.00000 59 -21.9350 2.00000 60 -21.7098 2.00000 61 -21.7039 2.00000 62 -21.4755 2.00000 63 -17.7809 2.00000 64 -17.2936 2.00000 65 -16.9174 2.00000 66 -16.4278 2.00000 67 -16.3827 2.00000 68 -16.3537 2.00000 69 -16.1738 2.00000 70 -16.0281 2.00000 71 -15.7012 2.00000 72 -15.6179 2.00000 73 -15.6003 2.00000 74 -15.2071 2.00000 75 -15.1801 2.00000 76 -15.1256 2.00000 77 -15.1061 2.00000 78 -15.1028 2.00000 79 -15.0941 2.00000 80 -15.0797 2.00000 81 -15.0571 2.00000 82 -15.0299 2.00000 83 -14.9777 2.00000 84 -14.9702 2.00000 85 -14.8925 2.00000 86 -14.8870 2.00000 87 -14.8008 2.00000 88 -14.7935 2.00000 89 -14.7043 2.00000 90 -14.6877 2.00000 91 -14.6795 2.00000 92 -14.1312 2.00000 93 -14.0729 2.00000 94 -14.0719 2.00000 95 -13.3469 2.00000 96 -13.1139 2.00000 97 -13.0683 2.00000 98 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----------------------------------------------------------------------------------- total drift: 0.071978 0.000000 0.064928 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8308077184 eV energy without entropy= -676.8308077184 energy(sigma->0) = -676.83080772 d Force = 0.1023058E-01[ 0.599E-02, 0.145E-01] d Energy = 0.1011162E-01 0.119E-03 d Force = 0.3626838E+02[ 0.363E+02, 0.362E+02] d Ewald = 0.3626842E+02-0.427E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010112 1 .order -0.010231 -0.014474 -0.005987 (g-gl).g = 0.445E-01 g.g = 0.421E-01 gl.gl = 0.426E-01 g(Force) = 0.421E-01 g(Stress)= 0.000E+00 ortho = 0.973E-03 gamma = 1.04234 trial = 0.33603 opt step = 0.57311 (harmonic = 0.57311) maximal distance =0.02362413 next E = -676.833039 (d E = -0.01234) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4419327E-02 (-0.3210082E+00) number of electron 559.9999930 magnetization augmentation part 34.7313846 magnetization free energy = -0.667594218713E+03 energy without entropy= -0.667594218713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7155997E-02 (-0.7953031E-02) number of electron 559.9999930 magnetization augmentation part 34.7334405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9025 0.9025 free energy = -0.667601374710E+03 energy without entropy= -0.667601374710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4307991E-03 (-0.1481674E-03) number of electron 559.9999930 magnetization augmentation part 34.7318791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 1.0321 1.9198 free energy = -0.667600943911E+03 energy without entropy= -0.667600943911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1093415E-03 (-0.1443896E-03) number of electron 559.9999930 magnetization augmentation part 34.7307569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 2.1241 0.9599 0.9301 free energy = -0.667600834569E+03 energy without entropy= -0.667600834569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1129558E-04 (-0.2484378E-04) number of electron 559.9999930 magnetization augmentation part 34.7307569 magnetization free energy = -0.667600845865E+03 energy without entropy= -0.667600845865E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9657 2 -38.4780 3 -38.8095 4 -38.8095 5 -37.8297 6 -39.4413 7 -38.6236 8 -38.6236 9 -43.2735 10 -43.2735 11 -43.7025 12 -43.7025 13 -43.9891 14 -43.9241 15 -43.4278 16 -43.4278 17 -98.1041 18 -98.1041 19 -97.8472 20 -97.8472 21 -99.1842 22 -99.1842 23 -98.7617 24 -98.7617 25 -97.3208 26 -96.8020 27 -96.6521 28 -96.6521 29 -98.1531 30 -97.6073 31 -96.3911 32 -96.3911 33 -77.8568 34 -77.8568 35 -77.6851 36 -77.6851 37 -77.7484 38 -77.7484 39 -77.5193 40 -77.5193 41 -77.3525 42 -77.3525 43 -77.3287 44 -77.3287 45 -77.9651 46 -77.9651 47 -77.4107 48 -77.4107 49 -77.3168 50 -79.9208 51 -78.7429 52 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0.000000 -0.074866 4.12777 0.00000 6.18738 -0.036237 0.000000 -0.042046 ----------------------------------------------------------------------------------- total drift: 0.119797 0.000000 0.027074 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8330778488 eV energy without entropy= -676.8330778488 energy(sigma->0) = -676.83307785 d Force = 0.2340148E-02[ 0.456E-03, 0.422E-02] d Energy = 0.2270130E-02 0.700E-04 d Force = 0.2564828E+02[ 0.257E+02, 0.256E+02] d Ewald = 0.2564830E+02-0.189E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3313641E-02 (-0.6484643E+00) number of electron 559.9999936 magnetization augmentation part 34.7303202 magnetization free energy = -0.667597520928E+03 energy without entropy= -0.667597520928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1474292E-01 (-0.1644635E-01) number of electron 559.9999936 magnetization augmentation part 34.7323850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9118 0.9118 free energy = -0.667612263848E+03 energy without entropy= -0.667612263848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9036042E-03 (-0.3275359E-03) number of electron 559.9999936 magnetization augmentation part 34.7306458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 1.0492 1.7961 free energy = -0.667611360244E+03 energy without entropy= -0.667611360244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2312688E-03 (-0.2870841E-03) number of electron 559.9999936 magnetization augmentation part 34.7296544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.0184 1.0161 0.9024 free energy = -0.667611128975E+03 energy without entropy= -0.667611128975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9173120E-05 (-0.4881384E-04) number of electron 559.9999936 magnetization augmentation part 34.7296544 magnetization free energy = -0.667611138148E+03 energy without entropy= -0.667611138148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9681 2 -38.4891 3 -38.8164 4 -38.8164 5 -37.8357 6 -39.4515 7 -38.6352 8 -38.6352 9 -43.2844 10 -43.2844 11 -43.6954 12 -43.6954 13 -43.9854 14 -43.9138 15 -43.4293 16 -43.4293 17 -98.1026 18 -98.1026 19 -97.8474 20 -97.8474 21 -99.1944 22 -99.1944 23 -98.7644 24 -98.7644 25 -97.3274 26 -96.8131 27 -96.6605 28 -96.6605 29 -98.1633 30 -97.6191 31 -96.3931 32 -96.3931 33 -77.8598 34 -77.8598 35 -77.6933 36 -77.6933 37 -77.7532 38 -77.7532 39 -77.5041 40 -77.5041 41 -77.3578 42 -77.3578 43 -77.3189 44 -77.3189 45 -77.9653 46 -77.9653 47 -77.4209 48 -77.4209 49 -77.3362 50 -79.9318 51 -78.7553 52 -78.7553 53 -77.0298 54 -77.0298 55 -78.8904 56 -78.8904 57 -78.8662 58 -78.8662 59 -79.1434 60 -78.6059 61 -78.6059 62 -78.6102 63 -78.6102 64 -78.7216 65 -78.7216 66 -78.9288 67 -78.9288 68 -78.6920 69 -78.6920 70 -78.1620 71 -78.1620 72 -78.8670 73 -78.8670 74 -78.1543 75 -78.1543 76 -80.0195 77 -76.7870 78 -79.2075 79 -79.2075 80 -78.1053 81 -78.1053 82 -79.4665 83 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-0.025631 5.43990 13.30708 6.30574 -0.002320 0.005161 0.004854 5.43990 2.74852 6.30574 -0.002320 -0.005161 0.004854 1.48758 0.00000 8.24612 0.017638 0.000000 0.033134 2.94678 0.00000 3.42152 0.008578 0.000000 -0.007558 3.06543 4.77922 4.48318 0.006329 -0.005419 0.006947 3.06543 11.27638 4.48318 0.006329 0.005419 0.006947 8.80606 11.86568 5.26228 0.005249 -0.006518 -0.001065 8.80606 4.18992 5.26228 0.005249 0.006518 -0.001065 1.93487 3.50690 1.53433 -0.021400 0.037543 0.056749 1.93487 12.54870 1.53433 -0.021400 -0.037543 0.056749 1.26672 8.02780 1.37383 -0.064905 0.000000 -0.057388 5.92037 0.00000 1.52476 -0.035670 0.000000 -0.017070 6.55567 11.83290 9.21593 -0.021564 -0.008865 0.012432 6.55567 4.22270 9.21593 -0.021564 0.008865 0.012432 8.43712 13.20320 8.07546 -0.010950 0.012145 0.040931 8.43712 2.85240 8.07546 -0.010950 -0.012145 0.040931 3.78594 10.89376 8.15861 -0.041480 0.085614 0.114891 3.78594 5.16184 8.15861 -0.041480 -0.085614 0.114891 0.17901 5.38528 2.17384 0.053291 -0.029947 0.018418 0.17901 10.67032 2.17384 0.053291 0.029947 0.018418 4.91347 2.77268 2.18172 0.013633 -0.087052 -0.041474 4.91347 13.28292 2.18172 0.013633 0.087052 -0.041474 1.45056 8.02780 5.27406 -0.006291 0.000000 0.004403 7.50079 8.02780 7.11771 -0.005286 0.000000 0.001202 2.32383 14.12108 5.83881 0.019171 -0.003418 -0.026135 2.32383 1.93452 5.83881 0.019171 0.003418 -0.026135 6.91145 0.00000 3.67451 0.016347 0.000000 0.024857 0.32958 0.00000 1.19683 -0.018248 0.000000 -0.036953 5.49417 6.27574 3.57480 0.022505 0.004293 -0.011889 5.49417 9.77986 3.57480 0.022505 -0.004293 -0.011889 4.65550 12.01024 8.78593 -0.021797 -0.107654 -0.084978 4.65550 4.04536 8.78593 -0.021797 0.107654 -0.084978 8.41321 11.72965 8.42448 -0.045916 -0.048093 0.017808 8.41321 4.32595 8.42448 -0.045916 0.048093 0.017808 7.08591 13.68931 8.58228 -0.014233 -0.033818 -0.025038 7.08591 2.36629 8.58228 -0.014233 0.033818 -0.025038 9.54341 13.90975 8.68034 0.016334 0.030622 -0.014752 9.54341 2.14585 8.68034 0.016334 -0.030622 -0.014752 4.08559 9.62743 8.87355 0.020497 -0.017354 -0.026383 4.08559 6.42817 8.87355 0.020497 0.017354 -0.026383 2.37529 11.28382 8.26730 0.023607 0.015430 0.012071 2.37529 4.77178 8.26730 0.023607 -0.015430 0.012071 8.43434 13.33591 6.57234 0.026526 0.046174 -0.006956 8.43434 2.71969 6.57234 0.026526 -0.046174 -0.006956 4.22014 10.78547 6.73653 0.022721 -0.007737 -0.045117 4.22014 5.27013 6.73653 0.022721 0.007737 -0.045117 -0.02046 8.02780 9.50370 -0.021753 0.000000 0.014657 2.38950 8.02780 -0.23553 -0.031970 0.000000 0.069402 7.19966 10.78450 5.74181 -0.029259 -0.022284 -0.014229 7.19966 5.27110 5.74181 -0.029259 0.022284 -0.014229 2.77765 14.07198 9.62126 -0.026060 0.038480 0.008476 2.77765 1.98362 9.62126 -0.026060 -0.038480 0.008476 6.49071 9.96044 9.86891 0.033991 0.010995 0.004409 6.49071 6.09516 9.86891 0.033991 -0.010995 0.004409 0.79373 10.96961 6.11564 -0.025320 -0.044103 -0.009991 0.79373 5.08599 6.11564 -0.025320 0.044103 -0.009991 2.78579 8.02780 2.60834 0.088926 0.000000 0.139918 3.92652 3.76898 1.63280 0.037559 0.001010 0.032467 3.92652 12.28662 1.63280 0.037559 -0.001010 0.032467 9.46715 4.18601 1.35625 0.016779 0.027099 0.024926 9.46715 11.86959 1.35625 0.016779 -0.027099 0.024926 1.69099 5.40174 2.26220 -0.030568 -0.001055 0.035180 1.69099 10.65386 2.26220 -0.030568 0.001055 0.035180 9.38650 6.67003 1.51852 -0.000568 -0.030773 0.051368 9.38650 9.38557 1.51852 -0.000568 0.030773 0.051368 4.59035 1.44871 1.43658 -0.008854 0.017838 -0.032670 4.59035 14.60689 1.43658 -0.008854 -0.017838 -0.032670 6.29668 3.14230 1.88866 -0.037220 -0.011066 -0.001303 6.29668 12.91330 1.88866 -0.037220 0.011066 -0.001303 9.16972 5.34000 3.52306 0.032962 0.020820 -0.043430 9.16972 10.71560 3.52306 0.032962 -0.020820 -0.043430 4.63657 2.53877 3.60923 0.000663 0.023670 0.017409 4.63657 13.51683 3.60923 0.000663 -0.023670 0.017409 7.23152 0.00000 0.07742 -0.031505 0.000000 -0.012692 5.37709 0.00000 10.27855 -0.022566 0.000000 -0.010803 1.34940 2.51985 3.18302 0.007765 -0.015320 -0.001773 1.34940 13.53575 3.18302 0.007765 0.015320 -0.001773 4.68338 6.46477 0.31659 0.014876 0.032502 0.033357 4.68338 9.59083 0.31659 0.014876 -0.032502 0.033357 2.14513 2.09813 0.13831 -0.011817 -0.031109 -0.083222 2.14513 13.95747 0.13831 -0.011817 0.031109 -0.083222 8.26682 2.78615 3.79794 -0.016133 -0.018220 0.021527 8.26682 13.26945 3.79794 -0.016133 0.018220 0.021527 5.09753 0.00000 6.31104 0.029655 0.000000 0.021022 0.93786 8.02780 9.68026 -0.066732 0.000000 0.058586 -0.09361 8.02780 8.53049 -0.094806 0.000000 0.016252 3.36725 8.02780 -0.03830 -0.004788 0.000000 -0.129297 2.26479 8.02780 -1.19415 0.040156 0.000000 -0.022459 6.56404 10.46242 5.01303 0.029074 0.024779 0.023872 6.56404 5.59318 5.01303 0.029074 -0.024779 0.023872 7.30584 10.00589 6.35366 0.010916 0.031241 -0.022885 7.30584 6.04971 6.35366 0.010916 -0.031241 -0.022885 3.53225 13.47279 9.45742 0.038227 -0.039793 -0.028540 3.53225 2.58281 9.45742 0.038227 0.039793 -0.028540 2.00486 13.50179 9.44209 -0.019504 -0.004625 -0.012605 2.00486 2.55381 9.44209 -0.019504 0.004625 -0.012605 7.20303 9.37072 9.55092 0.032702 -0.027792 0.012432 7.20303 6.68488 9.55092 0.032702 0.027792 0.012432 5.59599 9.61197 9.54491 -0.057091 -0.031872 0.008713 5.59599 6.44363 9.54491 -0.057091 0.031872 0.008713 0.89623 9.99149 5.98784 -0.024231 0.059988 -0.013447 0.89623 6.06411 5.98784 -0.024231 -0.059988 -0.013447 1.27892 11.18561 6.97205 0.017912 0.002276 0.027296 1.27892 4.86999 6.97205 0.017912 -0.002276 0.027296 2.55393 8.02780 3.57786 -0.026326 0.000000 -0.012227 3.76208 8.02780 2.53026 0.014101 0.000000 -0.048287 8.20977 0.00000 0.33938 0.087851 0.000000 -0.014847 7.15763 0.00000 -0.88753 -0.008691 0.000000 -0.003797 5.78887 0.00000 9.39686 0.007079 0.000000 0.012194 4.41497 0.00000 10.12092 0.011001 0.000000 -0.008119 1.70735 2.31503 4.12870 0.026047 0.041149 -0.020507 1.70735 13.74057 4.12870 0.026047 -0.041149 -0.020507 0.35846 2.49126 3.25446 0.018770 -0.029122 0.003002 0.35846 13.56434 3.25446 0.018770 0.029122 0.003002 4.45828 5.69599 0.88083 -0.010891 -0.022513 0.001193 4.45828 10.35961 0.88083 -0.010891 0.022513 0.001193 5.57964 6.68814 0.62220 -0.014257 0.006677 0.042462 5.57964 9.36746 0.62220 -0.014257 -0.006677 0.042462 1.49498 1.34843 0.30125 0.043115 0.041307 0.001824 1.49498 14.70717 0.30125 0.043115 -0.041307 0.001824 3.04685 1.72745 0.29939 0.025180 0.014324 0.013265 3.04685 14.32815 0.29939 0.025180 -0.014324 0.013265 7.93729 1.87991 4.01810 -0.004496 0.054430 0.004959 7.93729 14.17569 4.01810 -0.004496 -0.054430 0.004959 7.69175 3.07066 3.03340 -0.052077 0.005405 -0.011834 7.69175 12.98494 3.03340 -0.052077 -0.005405 -0.011834 5.49710 0.00000 5.41480 -0.000719 0.000000 -0.079556 4.12625 0.00000 6.18001 -0.037803 0.000000 -0.031088 ----------------------------------------------------------------------------------- total drift: 0.113651 0.000000 0.059968 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8427502683 eV energy without entropy= -676.8427502683 energy(sigma->0) = -676.84275027 d Force = 0.9995190E-02[ 0.538E-02, 0.146E-01] d Energy = 0.9672419E-02 0.323E-03 d Force = 0.3907872E+02[ 0.391E+02, 0.390E+02] d Ewald = 0.3907873E+02-0.162E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009672 1 .order -0.009995 -0.014612 -0.005378 (g-gl).g = 0.366E-01 g.g = 0.364E-01 gl.gl = 0.421E-01 g(Force) = 0.364E-01 g(Stress)= 0.000E+00 ortho = 0.192E-02 gamma = 0.87071 trial = 0.38345 opt step = 0.60680 (harmonic = 0.60680) maximal distance =0.02292175 next E = -676.844639 (d E = -0.01156) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2786716E-02 (-0.2198185E+00) number of electron 559.9999941 magnetization augmentation part 34.7290896 magnetization free energy = -0.667608342259E+03 energy without entropy= -0.667608342259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5001087E-02 (-0.5588294E-02) number of electron 559.9999941 magnetization augmentation part 34.7302630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9247 0.9247 free energy = -0.667613343346E+03 energy without entropy= -0.667613343346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2949432E-03 (-0.1100738E-03) number of electron 559.9999941 magnetization augmentation part 34.7293946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 1.0454 1.8245 free energy = -0.667613048403E+03 energy without entropy= -0.667613048403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5795713E-04 (-0.9693380E-04) number of electron 559.9999941 magnetization augmentation part 34.7293946 magnetization free energy = -0.667612990446E+03 energy without entropy= -0.667612990446E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9702 2 -38.4963 3 -38.8223 4 -38.8223 5 -37.8395 6 -39.4590 7 -38.6429 8 -38.6429 9 -43.2919 10 -43.2919 11 -43.6909 12 -43.6909 13 -43.9843 14 -43.9073 15 -43.4316 16 -43.4316 17 -98.1022 18 -98.1022 19 -97.8490 20 -97.8490 21 -99.2010 22 -99.2010 23 -98.7660 24 -98.7660 25 -97.3318 26 -96.8209 27 -96.6663 28 -96.6663 29 -98.1698 30 -97.6244 31 -96.3951 32 -96.3951 33 -77.8632 34 -77.8632 35 -77.6969 36 -77.6969 37 -77.7555 38 -77.7555 39 -77.4971 40 -77.4971 41 -77.3611 42 -77.3611 43 -77.3128 44 -77.3128 45 -77.9705 46 -77.9705 47 -77.4312 48 -77.4312 49 -77.3467 50 -79.9371 51 -78.7630 52 -78.7630 53 -77.0302 54 -77.0302 55 -78.8972 56 -78.8972 57 -78.8688 58 -78.8688 59 -79.1431 60 -78.6060 61 -78.6060 62 -78.6075 63 -78.6075 64 -78.7265 65 -78.7265 66 -78.9416 67 -78.9416 68 -78.6915 69 -78.6915 70 -78.1546 71 -78.1546 72 -78.8687 73 -78.8687 74 -78.1680 75 -78.1680 76 -80.0131 77 -76.7871 78 -79.2090 79 -79.2090 80 -78.0992 81 -78.0992 82 -79.4505 83 -79.4505 84 -79.6151 85 -79.6151 86 -78.5496 87 -41.3598 88 -41.2362 89 -42.7031 90 -43.9829 91 -41.5626 92 -41.5626 93 -42.1085 94 -42.1085 95 -40.8831 96 -40.8831 97 -40.9299 98 -40.9299 99 -42.5501 100 -42.5501 101 -41.6655 102 -41.6655 103 -42.3114 104 -42.3114 105 -41.6340 106 -41.6340 107 -42.3525 108 -42.6276 109 -42.6499 110 -44.0724 111 -40.8566 112 -40.7637 113 -41.9022 114 -41.9022 115 -42.6561 116 -42.6561 117 -41.8133 118 -41.8133 119 -42.1465 120 -42.1465 121 -42.4825 122 -42.4825 123 -42.9959 124 -42.9959 125 -42.9372 126 -42.9372 127 -42.5743 128 -42.5743 129 -42.4627 130 -42.3468 E-fermi : -3.2085 XC(G=0): -4.2336 alpha+bet : -3.3226 Fermi energy: -3.2084622147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1809 2.00000 2 -31.6919 2.00000 3 -31.5525 2.00000 4 -31.5518 2.00000 5 -31.3991 2.00000 6 -31.3990 2.00000 7 -31.2225 2.00000 8 -30.5707 2.00000 9 -27.6379 2.00000 10 -27.6267 2.00000 11 -27.1047 2.00000 12 -27.0977 2.00000 13 -26.5210 2.00000 14 -26.5208 2.00000 15 -26.2082 2.00000 16 -26.2081 2.00000 17 -24.5435 2.00000 18 -24.5120 2.00000 19 -24.2549 2.00000 20 -24.2512 2.00000 21 -24.0878 2.00000 22 -24.0656 2.00000 23 -23.7358 2.00000 24 -23.7219 2.00000 25 -23.7125 2.00000 26 -23.5887 2.00000 27 -23.5710 2.00000 28 -23.5370 2.00000 29 -23.4885 2.00000 30 -23.4801 2.00000 31 -23.4568 2.00000 32 -23.3955 2.00000 33 -23.3895 2.00000 34 -23.2898 2.00000 35 -23.2859 2.00000 36 -23.2789 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0.166E-12 -.144E-02 ----------------------------------------------------------------------------------------------- -.468E+02 0.694E-10 0.781E+02 -.412E-12 0.275E-12 -.533E-12 0.470E+02 0.000E+00 -.786E+02 -.206E-01 -.285E-11 0.455E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.02939 8.02780 3.88860 0.018027 0.000000 -0.021280 4.47549 8.02780 6.45354 -0.006537 0.000000 -0.027659 5.43894 13.30709 6.30628 -0.001476 0.006384 0.009415 5.43894 2.74851 6.30628 -0.001476 -0.006384 0.009415 1.48652 0.00000 8.24497 0.015928 0.000000 0.034560 2.94606 0.00000 3.42031 0.004043 0.000000 -0.008180 3.06533 4.77943 4.48231 0.007740 -0.004827 0.008952 3.06533 11.27617 4.48231 0.007740 0.004827 0.008952 8.80777 11.86578 5.26201 -0.003752 0.003745 0.008404 8.80777 4.18982 5.26201 -0.003752 -0.003745 0.008404 1.93680 3.50820 1.53458 -0.021681 0.022132 0.041619 1.93680 12.54740 1.53458 -0.021681 -0.022132 0.041619 1.26468 8.02780 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-0.007434 -0.064357 -0.000165 7.69517 3.07020 3.03429 -0.070727 0.005805 -0.031293 7.69517 12.98540 3.03429 -0.070727 -0.005805 -0.031293 5.49610 0.00000 5.41171 0.008238 0.000000 -0.082320 4.12537 0.00000 6.17572 -0.038914 0.000000 -0.023107 ----------------------------------------------------------------------------------- total drift: 0.090380 0.000000 -0.055489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8442328120 eV energy without entropy= -676.8442328120 energy(sigma->0) = -676.84423281 d Force = 0.1059559E-02[-0.101E-02, 0.313E-02] d Energy = 0.1482544E-02-0.423E-03 d Force = 0.2281233E+02[ 0.228E+02, 0.228E+02] d Ewald = 0.2281233E+02-0.317E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1640197E-02 (-0.6247340E+00) number of electron 559.9999946 magnetization augmentation part 34.7311922 magnetization free energy = -0.667611408206E+03 energy without entropy= -0.667611408206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1419482E-01 (-0.1604871E-01) number of electron 559.9999946 magnetization augmentation part 34.7324287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 0.8965 free energy = -0.667625603030E+03 energy without entropy= -0.667625603030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8724821E-03 (-0.3405632E-03) number of electron 559.9999946 magnetization augmentation part 34.7315763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 1.1009 1.5901 free energy = -0.667624730548E+03 energy without entropy= -0.667624730548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1979549E-03 (-0.2747654E-03) number of electron 559.9999946 magnetization augmentation part 34.7309445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 1.9417 0.9922 0.9922 free energy = -0.667624532593E+03 energy without entropy= -0.667624532593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1367708E-04 (-0.4704949E-04) number of electron 559.9999946 magnetization augmentation part 34.7309445 magnetization free energy = -0.667624546270E+03 energy without entropy= -0.667624546270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9607 2 -38.4872 3 -38.8217 4 -38.8217 5 -37.8496 6 -39.4678 7 -38.6415 8 -38.6415 9 -43.2992 10 -43.2992 11 -43.6919 12 -43.6919 13 -43.9706 14 -43.9077 15 -43.4393 16 -43.4393 17 -98.1064 18 -98.1064 19 -97.8531 20 -97.8531 21 -99.1991 22 -99.1991 23 -98.7670 24 -98.7670 25 -97.3179 26 -96.8182 27 -96.6713 28 -96.6713 29 -98.1746 30 -97.6231 31 -96.3837 32 -96.3837 33 -77.8947 34 -77.8947 35 -77.6990 36 -77.6990 37 -77.7694 38 -77.7694 39 -77.5080 40 -77.5080 41 -77.3600 42 -77.3600 43 -77.3391 44 -77.3391 45 -77.9557 46 -77.9557 47 -77.3908 48 -77.3908 49 -77.3677 50 -79.9495 51 -78.7671 52 -78.7671 53 -77.0376 54 -77.0376 55 -78.8994 56 -78.8994 57 -78.8704 58 -78.8704 59 -79.1329 60 -78.5915 61 -78.5915 62 -78.6120 63 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----------------------------------------------------------------------------------- 8.03260 8.02780 3.89092 0.006206 0.000000 -0.028372 4.47521 8.02780 6.45078 -0.017155 0.000000 -0.028999 5.43724 13.30721 6.30740 -0.002092 0.003329 0.008285 5.43724 2.74839 6.30740 -0.002092 -0.003329 0.008285 1.48499 0.00000 8.24359 0.016150 0.000000 0.032792 2.94490 0.00000 3.41806 0.002785 0.000000 -0.007251 3.06529 4.77971 4.48097 0.014124 -0.000564 0.013041 3.06529 11.27589 4.48097 0.014124 0.000564 0.013041 8.81065 11.86600 5.26170 -0.021071 0.013284 0.026826 8.81065 4.18960 5.26170 -0.021071 -0.013284 0.026826 1.93974 3.51085 1.53575 -0.004905 -0.018931 -0.001763 1.93974 12.54475 1.53575 -0.004905 0.018931 -0.001763 1.26044 8.02780 1.37068 -0.005875 0.000000 0.003803 5.92267 0.00000 1.53083 0.012311 0.000000 -0.056217 6.55467 11.83030 9.21700 -0.015009 -0.005092 0.019429 6.55467 4.22530 9.21700 -0.015009 0.005092 0.019429 8.43578 13.20191 8.07918 0.044472 -0.001343 -0.024697 8.43578 2.85369 8.07918 0.044472 0.001343 -0.024697 3.78460 10.89362 8.16192 0.014564 -0.035042 -0.083328 3.78460 5.16198 8.16192 0.014564 0.035042 -0.083328 0.17997 5.38465 2.17209 0.002535 -0.035859 0.050645 0.17997 10.67095 2.17209 0.002535 0.035859 0.050645 4.91938 2.76841 2.18394 -0.040043 0.026798 -0.050006 4.91938 13.28719 2.18394 -0.040043 -0.026798 -0.050006 1.44433 8.02780 5.27136 0.002413 0.000000 0.013964 7.49863 8.02780 7.10917 -0.003801 0.000000 0.014736 2.32217 14.12059 5.83658 0.019749 -0.004350 -0.028963 2.32217 1.93501 5.83658 0.019749 0.004350 -0.028963 6.92103 0.00000 3.67416 0.017200 0.000000 0.034595 0.33921 0.00000 1.17303 -0.047764 0.000000 -0.033796 5.49527 6.27567 3.57054 0.024610 0.003642 -0.006668 5.49527 9.77993 3.57054 0.024610 -0.003642 -0.006668 4.65630 12.00656 8.78321 0.006371 -0.010892 -0.015571 4.65630 4.04904 8.78321 0.006371 0.010892 -0.015571 8.41185 11.72879 8.42930 -0.057338 -0.068037 -0.004246 8.41185 4.32681 8.42930 -0.057338 0.068037 -0.004246 7.08617 13.68804 8.58603 -0.043991 -0.002219 -0.008457 7.08617 2.36756 8.58603 -0.043991 0.002219 -0.008457 9.54588 13.90450 8.68140 0.011823 0.053717 0.000087 9.54588 2.15110 8.68140 0.011823 -0.053717 0.000087 4.08725 9.62526 8.87098 0.023885 -0.030252 0.014236 4.08725 6.43034 8.87098 0.023885 0.030252 0.014236 2.37511 11.28213 8.27075 -0.049280 0.057596 0.055617 2.37511 4.77347 8.27075 -0.049280 -0.057596 0.055617 8.43192 13.33727 6.57534 0.027029 0.009864 0.009401 8.43192 2.71833 6.57534 0.027029 -0.009864 0.009401 4.21491 10.78491 6.73681 0.016363 0.008513 -0.000149 4.21491 5.27069 6.73681 0.016363 -0.008513 -0.000149 -0.04315 8.02780 9.50214 -0.128570 0.000000 0.013464 2.38195 8.02780 -0.23414 -0.042520 0.000000 0.018995 7.19966 10.78486 5.74116 0.028235 0.062594 0.010317 7.19966 5.27074 5.74116 0.028235 -0.062594 0.010317 2.77636 14.07111 9.62303 0.032721 0.016624 -0.007565 2.77636 1.98449 9.62303 0.032721 -0.016624 -0.007565 6.49086 9.95951 9.87293 0.049759 -0.076468 -0.044235 6.49086 6.09609 9.87293 0.049759 0.076468 -0.044235 0.79593 10.97085 6.11877 -0.011987 0.029092 0.036878 0.79593 5.08475 6.11877 -0.011987 -0.029092 0.036878 2.78280 8.02780 2.60923 0.035964 0.000000 0.099423 3.93218 3.76681 1.63518 0.061587 -0.031319 0.057143 3.93218 12.28879 1.63518 0.061587 0.031319 0.057143 9.46404 4.18640 1.35427 0.046024 0.049191 0.048962 9.46404 11.86920 1.35427 0.046024 -0.049191 0.048962 1.69182 5.40017 2.25926 -0.025429 0.005115 0.025926 1.69182 10.65543 2.25926 -0.025429 -0.005115 0.025926 9.38788 6.67101 1.51967 -0.024062 -0.056727 0.046191 9.38788 9.38459 1.51967 -0.024062 0.056727 0.046191 4.59542 1.44740 1.43626 -0.018896 0.011556 -0.012854 4.59542 14.60820 1.43626 -0.018896 -0.011556 -0.012854 6.30201 3.13943 1.89406 -0.019075 -0.008559 -0.025534 6.30201 12.91617 1.89406 -0.019075 0.008559 -0.025534 9.17315 5.34054 3.52368 0.052684 0.010331 -0.075260 9.17315 10.71506 3.52368 0.052684 -0.010331 -0.075260 4.64226 2.53670 3.61131 -0.013078 0.002479 0.043481 4.64226 13.51890 3.61131 -0.013078 -0.002479 0.043481 7.22541 0.00000 0.07311 0.097555 0.000000 -0.020523 5.37756 0.00000 10.28005 -0.004297 0.000000 -0.004297 1.35126 2.52059 3.17887 0.018078 -0.022304 -0.000864 1.35126 13.53501 3.17887 0.018078 0.022304 -0.000864 4.68071 6.46041 0.31656 -0.023936 -0.012299 0.053871 4.68071 9.59519 0.31656 -0.023936 0.012299 0.053871 2.15358 2.10405 0.13216 0.012815 -0.058465 -0.024434 2.15358 13.95155 0.13216 0.012815 0.058465 -0.024434 8.27472 2.78242 3.79909 0.007325 0.046054 0.022554 8.27472 13.27318 3.79909 0.007325 -0.046054 0.022554 5.09525 0.00000 6.30249 -0.021927 0.000000 -0.060978 0.91168 8.02780 9.69120 -0.024241 0.000000 0.041964 -0.11044 8.02780 8.52850 -0.069779 0.000000 0.019920 3.35927 8.02780 -0.04324 0.054415 0.000000 -0.095364 2.25386 8.02780 -1.19241 0.032297 0.000000 -0.024048 6.56452 10.46760 5.01377 -0.011537 -0.014867 -0.023979 6.56452 5.58800 5.01377 -0.011537 0.014867 -0.023979 7.30379 10.00770 6.35348 0.011826 -0.004721 -0.009647 7.30379 6.04790 6.35348 0.011826 0.004721 -0.009647 3.53133 13.47094 9.45679 -0.017352 -0.000901 -0.015169 3.53133 2.58466 9.45679 -0.017352 0.000901 -0.015169 2.00236 13.50317 9.44306 -0.024711 -0.015596 -0.013512 2.00236 2.55243 9.44306 -0.024711 0.015596 -0.013512 7.20592 9.36853 9.55764 -0.017693 0.027911 0.043488 7.20592 6.68707 9.55764 -0.017693 -0.027911 0.043488 5.59744 9.60708 9.54627 -0.029894 -0.003728 0.022897 5.59744 6.44852 9.54627 -0.029894 0.003728 0.022897 0.89297 9.99430 5.98955 -0.003131 -0.014441 -0.014093 0.89297 6.06130 5.98955 -0.003131 0.014441 -0.014093 1.28141 11.18508 6.97803 -0.009960 -0.016579 -0.034403 1.28141 4.87052 6.97803 -0.009960 0.016579 -0.034403 2.55270 8.02780 3.57858 -0.036897 0.000000 -0.001209 3.75849 8.02780 2.52933 0.031466 0.000000 -0.049713 8.20985 0.00000 0.32557 -0.040924 0.000000 -0.041344 7.14167 0.00000 -0.89194 -0.000650 0.000000 0.039881 5.78888 0.00000 9.39815 0.002121 0.000000 0.014688 4.41549 0.00000 10.12422 -0.003404 0.000000 -0.015094 1.71137 2.31869 4.12425 0.014416 0.033595 -0.019979 1.71137 13.73691 4.12425 0.014416 -0.033595 -0.019979 0.36023 2.48919 3.25166 0.023703 -0.021560 0.007214 0.36023 13.56641 3.25166 0.023703 0.021560 0.007214 4.44680 5.68847 0.87449 -0.007159 0.003661 -0.027238 4.44680 10.36713 0.87449 -0.007159 -0.003661 -0.027238 5.56789 6.68422 0.64603 0.017624 0.026875 0.045503 5.56789 9.37138 0.64603 0.017624 -0.026875 0.045503 1.50158 1.35207 0.29094 0.103971 0.095468 -0.007851 1.50158 14.70353 0.29094 0.103971 -0.095468 -0.007851 3.05656 1.73512 0.30026 -0.046361 0.025229 -0.006521 3.05656 14.32048 0.30026 -0.046361 -0.025229 -0.006521 7.94667 1.87676 4.01952 -0.028702 0.024536 0.008317 7.94667 14.17884 4.01952 -0.028702 -0.024536 0.008317 7.69983 3.06951 3.03527 -0.056979 -0.013014 -0.006685 7.69983 12.98609 3.03527 -0.056979 0.013014 -0.006685 5.49451 0.00000 5.40489 -0.000639 0.000000 -0.030734 4.12314 0.00000 6.16788 0.012322 0.000000 -0.003570 ----------------------------------------------------------------------------------- total drift: 0.063081 0.000000 -0.019496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8539262328 eV energy without entropy= -676.8539262328 energy(sigma->0) = -676.85392623 d Force = 0.9041418E-02[ 0.565E-02, 0.124E-01] d Energy = 0.9693421E-02-0.652E-03 d Force = 0.3051413E+02[ 0.306E+02, 0.304E+02] d Ewald = 0.3051415E+02-0.189E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009693 1 .order -0.009041 -0.012431 -0.005651 (g-gl).g = 0.383E-01 g.g = 0.386E-01 gl.gl = 0.364E-01 g(Force) = 0.386E-01 g(Stress)= 0.000E+00 ortho =-0.454E-02 gamma = 1.05215 trial = 0.36727 opt step = 0.53377 (harmonic = 0.67339) maximal distance =0.02237177 next E = -676.855268 (d E = -0.01104) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3967154E-03 (-0.1278684E+00) number of electron 559.9999944 magnetization augmentation part 34.7319383 magnetization free energy = -0.667624135878E+03 energy without entropy= -0.667624135878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2927010E-02 (-0.3283480E-02) number of electron 559.9999944 magnetization augmentation part 34.7324511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 free energy = -0.667627062888E+03 energy without entropy= -0.667627062888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1614840E-03 (-0.6681049E-04) number of electron 559.9999944 magnetization augmentation part 34.7322506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 1.0820 1.6712 free energy = -0.667626901404E+03 energy without entropy= -0.667626901404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1622720E-04 (-0.5457857E-04) number of electron 559.9999944 magnetization augmentation part 34.7322506 magnetization free energy = -0.667626885176E+03 energy without entropy= -0.667626885176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9536 2 -38.4804 3 -38.8210 4 -38.8210 5 -37.8565 6 -39.4721 7 -38.6394 8 -38.6394 9 -43.3025 10 -43.3025 11 -43.6924 12 -43.6924 13 -43.9627 14 -43.9079 15 -43.4440 16 -43.4440 17 -98.1090 18 -98.1090 19 -97.8554 20 -97.8554 21 -99.1979 22 -99.1979 23 -98.7671 24 -98.7671 25 -97.3104 26 -96.8162 27 -96.6737 28 -96.6737 29 -98.1766 30 -97.6217 31 -96.3769 32 -96.3769 33 -77.9102 34 -77.9102 35 -77.6976 36 -77.6976 37 -77.7752 38 -77.7752 39 -77.5136 40 -77.5136 41 -77.3582 42 -77.3582 43 -77.3483 44 -77.3483 45 -77.9560 46 -77.9560 47 -77.3775 48 -77.3775 49 -77.3740 50 -79.9534 51 -78.7676 52 -78.7676 53 -77.0433 54 -77.0433 55 -78.9004 56 -78.9004 57 -78.8714 58 -78.8714 59 -79.1267 60 -78.5919 61 -78.5919 62 -78.6120 63 -78.6120 64 -78.7382 65 -78.7382 66 -78.9302 67 -78.9302 68 -78.7179 69 -78.7179 70 -78.1666 71 -78.1666 72 -78.8637 73 -78.8637 74 -78.1532 75 -78.1532 76 -79.9960 77 -76.7993 78 -79.2198 79 -79.2198 80 -78.0755 81 -78.0755 82 -79.4272 83 -79.4272 84 -79.6241 85 -79.6241 86 -78.5507 87 -41.4007 88 -41.2633 89 -42.7314 90 -43.9639 91 -41.5931 92 -41.5931 93 -42.1227 94 -42.1227 95 -40.8732 96 -40.8732 97 -40.9345 98 -40.9345 99 -42.5495 100 -42.5495 101 -41.6447 102 -41.6447 103 -42.3446 104 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0.093713 -0.007864 1.50376 14.70220 0.28796 0.107798 -0.093713 -0.007864 3.05936 1.73738 0.30054 -0.068397 0.027405 -0.012783 3.05936 14.31822 0.30054 -0.068397 -0.027405 -0.012783 7.94934 1.87604 4.01992 -0.038587 0.006990 0.012298 7.94934 14.17956 4.01992 -0.038587 -0.006990 0.012298 7.70194 3.06920 3.03571 -0.050252 -0.021403 0.005291 7.70194 12.98640 3.03571 -0.050252 0.021403 0.005291 5.49378 0.00000 5.40181 -0.003599 0.000000 -0.006552 4.12214 0.00000 6.16433 0.036286 0.000000 0.006985 ----------------------------------------------------------------------------------- total drift: 0.016324 0.000000 -0.041007 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8554077870 eV energy without entropy= -676.8554077870 energy(sigma->0) = -676.85540779 d Force = 0.1229213E-02[-0.104E-03, 0.256E-02] d Energy = 0.1481554E-02-0.252E-03 d Force = 0.1387826E+02[ 0.139E+02, 0.139E+02] d Ewald = 0.1387826E+02-0.371E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4858241E-03 (-0.4664092E+00) number of electron 559.9999941 magnetization augmentation part 34.7355418 magnetization free energy = -0.667626415580E+03 energy without entropy= -0.667626415580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1021820E-01 (-0.1177662E-01) number of electron 559.9999941 magnetization augmentation part 34.7380758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9006 0.9006 free energy = -0.667636633778E+03 energy without entropy= -0.667636633778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7232559E-03 (-0.2559241E-03) number of electron 559.9999941 magnetization augmentation part 34.7368501 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 1.0055 2.0602 free energy = -0.667635910522E+03 energy without entropy= -0.667635910522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1275447E-03 (-0.2930906E-03) number of electron 559.9999941 magnetization augmentation part 34.7359283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.2245 0.9289 0.8005 free energy = -0.667635782977E+03 energy without entropy= -0.667635782977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 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0.761E+02 -.426E-13 0.236E-13 -.104E-11 0.438E+02 0.000E+00 -.762E+02 0.639E-01 0.678E-13 0.976E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.03660 8.02780 3.89315 -0.003742 0.000000 -0.035699 4.47445 8.02780 6.44678 -0.019336 0.000000 -0.026307 5.43512 13.30739 6.30890 -0.000305 0.005125 0.007976 5.43512 2.74821 6.30890 -0.000305 -0.005125 0.007976 1.48347 0.00000 8.24260 0.023873 0.000000 0.038248 2.94350 0.00000 3.41521 0.000992 0.000000 -0.002599 3.06561 4.78008 4.47959 0.019312 0.002488 0.013865 3.06561 11.27552 4.47959 0.019312 -0.002488 0.013865 8.81358 11.86661 5.26198 -0.034812 0.022780 0.034391 8.81358 4.18899 5.26198 -0.034812 -0.022780 0.034391 1.94335 3.51344 1.53684 -0.002462 -0.048498 -0.038281 1.94335 12.54216 1.53684 -0.002462 0.048498 -0.038281 1.25546 8.02780 1.36832 0.032565 0.000000 0.059887 5.92489 0.00000 1.53406 0.054411 0.000000 -0.069758 6.55350 11.82805 9.21841 -0.010256 -0.012651 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0.00000 5.39637 -0.000944 0.000000 -0.009720 4.12110 0.00000 6.15835 0.005019 0.000000 0.004254 ----------------------------------------------------------------------------------- total drift: 0.101146 0.000000 0.010656 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8638719276 eV energy without entropy= -676.8638719276 energy(sigma->0) = -676.86387193 d Force = 0.7859498E-02[ 0.374E-02, 0.120E-01] d Energy = 0.8464141E-02-0.605E-03 d Force = 0.1551652E+02[ 0.155E+02, 0.155E+02] d Ewald = 0.1551656E+02-0.399E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008464 1 .order -0.007859 -0.011981 -0.003738 (g-gl).g = 0.276E-01 g.g = 0.304E-01 gl.gl = 0.386E-01 g(Force) = 0.304E-01 g(Stress)= 0.000E+00 ortho =-0.623E-03 gamma = 0.71461 trial = 0.40057 opt step = 0.51646 (harmonic = 0.58222) maximal distance =0.01659548 next E = -676.864427 (d E = -0.00902) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6119953E-04 (-0.3911369E-01) number of electron 559.9999941 magnetization augmentation part 34.7371650 magnetization free energy = -0.667635844177E+03 energy without entropy= -0.667635844177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9097820E-03 (-0.1037226E-02) number of electron 559.9999941 magnetization augmentation part 34.7379061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 0.9186 free energy = -0.667636753959E+03 energy without entropy= -0.667636753959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5029600E-04 (-0.2031039E-04) number of electron 559.9999941 magnetization augmentation part 34.7379061 magnetization free energy = -0.667636703663E+03 energy without entropy= -0.667636703663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9506 2 -38.4873 3 -38.8182 4 -38.8182 5 -37.8624 6 -39.4757 7 -38.6485 8 -38.6485 9 -43.3104 10 -43.3104 11 -43.7093 12 -43.7093 13 -43.9578 14 -43.9132 15 -43.4356 16 -43.4356 17 -98.1097 18 -98.1097 19 -97.8591 20 -97.8591 21 -99.1944 22 -99.1944 23 -98.7700 24 -98.7700 25 -97.3125 26 -96.8153 27 -96.6737 28 -96.6737 29 -98.1790 30 -97.5974 31 -96.3804 32 -96.3804 33 -77.9006 34 -77.9006 35 -77.7000 36 -77.7000 37 -77.7617 38 -77.7617 39 -77.5194 40 -77.5194 41 -77.3617 42 -77.3617 43 -77.3376 44 -77.3376 45 -77.9576 46 -77.9576 47 -77.4037 48 -77.4037 49 -77.3907 50 -79.9704 51 -78.7700 52 -78.7700 53 -77.0414 54 -77.0414 55 -78.8971 56 -78.8971 57 -78.8730 58 -78.8730 59 -79.1191 60 -78.6101 61 -78.6101 62 -78.6136 63 -78.6136 64 -78.7388 65 -78.7388 66 -78.9173 67 -78.9173 68 -78.7291 69 -78.7291 70 -78.1628 71 -78.1628 72 -78.8729 73 -78.8729 74 -78.1423 75 -78.1423 76 -79.9994 77 -76.7969 78 -79.2331 79 -79.2331 80 -78.0730 81 -78.0730 82 -79.4360 83 -79.4360 84 -79.6293 85 -79.6293 86 -78.5469 87 -41.3774 88 -41.2751 89 -42.7264 90 -43.9792 91 -41.5847 92 -41.5847 93 -42.1137 94 -42.1137 95 -40.8810 96 -40.8810 97 -40.9079 98 -40.9079 99 -42.5841 100 -42.5841 101 -41.6336 102 -41.6336 103 -42.3334 104 -42.3334 105 -41.6249 106 -41.6249 107 -42.3822 108 -42.6172 109 -42.6331 110 -44.0634 111 -40.8771 112 -40.7814 113 -41.9385 114 -41.9385 115 -42.6700 116 -42.6700 117 -41.8083 118 -41.8083 119 -42.0912 120 -42.0912 121 -42.5046 122 -42.5046 123 -42.9879 124 -42.9879 125 -42.9547 126 -42.9547 127 -42.5657 128 -42.5657 129 -42.4421 130 -42.3385 E-fermi : -3.2065 XC(G=0): -4.2245 alpha+bet : -3.3226 Fermi energy: -3.2065230271 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.0961 2.00000 151 -9.0885 2.00000 152 -9.0566 2.00000 153 -9.0020 2.00000 154 -8.9265 2.00000 155 -8.9065 2.00000 156 -8.9017 2.00000 157 -8.8141 2.00000 158 -8.7579 2.00000 159 -8.7218 2.00000 160 -8.5231 2.00000 161 -8.4889 2.00000 162 -8.2795 2.00000 163 -8.1411 2.00000 164 -8.1233 2.00000 165 -8.0874 2.00000 166 -7.8098 2.00000 167 -7.7113 2.00000 168 -7.6945 2.00000 169 -7.5226 2.00000 170 -7.5107 2.00000 171 -7.4523 2.00000 172 -7.3915 2.00000 173 -7.3234 2.00000 174 -7.2856 2.00000 175 -7.2382 2.00000 176 -7.2131 2.00000 177 -7.1958 2.00000 178 -7.1805 2.00000 179 -7.1718 2.00000 180 -7.1479 2.00000 181 -7.1019 2.00000 182 -7.0754 2.00000 183 -6.9911 2.00000 184 -6.9221 2.00000 185 -6.8366 2.00000 186 -6.8357 2.00000 187 -6.7952 2.00000 188 -6.7853 2.00000 189 -6.7244 2.00000 190 -6.7105 2.00000 191 -6.6139 2.00000 192 -6.5744 2.00000 193 -6.5570 2.00000 194 -6.5416 2.00000 195 -6.5129 2.00000 196 -6.5057 2.00000 197 -6.4616 2.00000 198 -6.4405 2.00000 199 -6.4175 2.00000 200 -6.3979 2.00000 201 -6.3874 2.00000 202 -6.3181 2.00000 203 -6.3022 2.00000 204 -6.2788 2.00000 205 -6.2281 2.00000 206 -6.2185 2.00000 207 -6.1660 2.00000 208 -6.1252 2.00000 209 -6.0952 2.00000 210 -6.0857 2.00000 211 -6.0564 2.00000 212 -6.0528 2.00000 213 -6.0076 2.00000 214 -5.9984 2.00000 215 -5.8988 2.00000 216 -5.8713 2.00000 217 -5.8529 2.00000 218 -5.7918 2.00000 219 -5.7820 2.00000 220 -5.7623 2.00000 221 -5.7458 2.00000 222 -5.6544 2.00000 223 -5.6216 2.00000 224 -5.5750 2.00000 225 -5.5680 2.00000 226 -5.5324 2.00000 227 -5.5095 2.00000 228 -5.4725 2.00000 229 -5.4108 2.00000 230 -5.4031 2.00000 231 -5.3847 2.00000 232 -5.3772 2.00000 233 -5.2703 2.00000 234 -5.2692 2.00000 235 -5.2403 2.00000 236 -5.2008 2.00000 237 -5.1804 2.00000 238 -5.1618 2.00000 239 -5.1535 2.00000 240 -5.1429 2.00000 241 -5.1222 2.00000 242 -5.0599 2.00000 243 -5.0269 2.00000 244 -4.9787 2.00000 245 -4.8534 2.00000 246 -4.8281 2.00000 247 -4.7964 2.00000 248 -4.7439 2.00000 249 -4.7191 2.00000 250 -4.6807 2.00000 251 -4.6780 2.00000 252 -4.6263 2.00000 253 -4.6175 2.00000 254 -4.5867 2.00000 255 -4.5290 2.00000 256 -4.4555 2.00000 257 -4.4467 2.00000 258 -4.4142 2.00000 259 -4.3153 2.00000 260 -4.2791 2.00000 261 -4.2396 2.00000 262 -4.1943 2.00000 263 -4.1914 2.00000 264 -4.1904 2.00000 265 -4.1775 2.00000 266 -4.1425 2.00000 267 -4.1215 2.00000 268 -4.1203 2.00000 269 -4.1164 2.00000 270 -4.0963 2.00000 271 -4.0761 2.00000 272 -4.0568 2.00000 273 -4.0453 2.00000 274 -4.0094 2.00000 275 -3.8304 2.00000 276 -3.8174 2.00000 277 -3.7136 2.00000 278 -3.6697 2.00000 279 -3.6246 2.00000 280 -3.4713 2.00000 281 0.4095 0.00000 282 0.9000 0.00000 283 1.1120 0.00000 284 1.4931 0.00000 285 1.5800 0.00000 286 1.6903 0.00000 287 1.8892 0.00000 288 1.9971 0.00000 289 2.1943 0.00000 290 2.3357 0.00000 291 2.3703 0.00000 292 2.5005 0.00000 293 2.6156 0.00000 294 2.7618 0.00000 295 2.8332 0.00000 296 2.8896 0.00000 297 2.9541 0.00000 298 2.9792 0.00000 299 3.0690 0.00000 300 3.1051 0.00000 301 3.1057 0.00000 302 3.1344 0.00000 303 3.1527 0.00000 304 3.1973 0.00000 305 3.2375 0.00000 306 3.3011 0.00000 307 3.3390 0.00000 308 3.4048 0.00000 309 3.4284 0.00000 310 3.4424 0.00000 311 3.5201 0.00000 312 3.5254 0.00000 313 3.5835 0.00000 314 3.5976 0.00000 315 3.6177 0.00000 316 3.6861 0.00000 317 3.7197 0.00000 318 3.7258 0.00000 319 3.7469 0.00000 320 3.7534 0.00000 321 3.8465 0.00000 322 3.8727 0.00000 323 3.8802 0.00000 324 3.8943 0.00000 325 3.9008 0.00000 326 3.9793 0.00000 327 4.0074 0.00000 328 4.0131 0.00000 329 4.0680 0.00000 330 4.0690 0.00000 331 4.1042 0.00000 332 4.1325 0.00000 333 4.1731 0.00000 334 4.1751 0.00000 335 4.1875 0.00000 336 4.1985 0.00000 337 4.2189 0.00000 338 4.2658 0.00000 339 4.2812 0.00000 340 4.3286 0.00000 341 4.3410 0.00000 342 4.3831 0.00000 343 4.4137 0.00000 344 4.4447 0.00000 345 4.4471 0.00000 346 4.4672 0.00000 347 4.5100 0.00000 348 4.5267 0.00000 349 4.5643 0.00000 350 4.5737 0.00000 351 4.5885 0.00000 352 4.6414 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1974 2.00000 2 -31.6725 2.00000 3 -31.5484 2.00000 4 -31.5476 2.00000 5 -31.4044 2.00000 6 -31.4043 2.00000 7 -31.2133 2.00000 8 -30.5930 2.00000 9 -27.6713 2.00000 10 -27.6605 2.00000 11 -27.1233 2.00000 12 -27.1160 2.00000 13 -26.5097 2.00000 14 -26.5095 2.00000 15 -26.2246 2.00000 16 -26.2246 2.00000 17 -24.5390 2.00000 18 -24.5252 2.00000 19 -24.2721 2.00000 20 -24.2683 2.00000 21 -24.0824 2.00000 22 -24.0608 2.00000 23 -23.7427 2.00000 24 -23.7335 2.00000 25 -23.7248 2.00000 26 -23.6068 2.00000 27 -23.5994 2.00000 28 -23.5471 2.00000 29 -23.4878 2.00000 30 -23.4786 2.00000 31 -23.4546 2.00000 32 -23.4042 2.00000 33 -23.3975 2.00000 34 -23.2995 2.00000 35 -23.2959 2.00000 36 -23.2693 2.00000 37 -23.1436 2.00000 38 -23.1427 2.00000 39 -23.0821 2.00000 40 -23.0781 2.00000 41 -22.9325 2.00000 42 -22.9042 2.00000 43 -22.8798 2.00000 44 -22.8316 2.00000 45 -22.7742 2.00000 46 -22.7223 2.00000 47 -22.5348 2.00000 48 -22.5329 2.00000 49 -22.4048 2.00000 50 -22.4044 2.00000 51 -22.1227 2.00000 52 -22.1223 2.00000 53 -22.0649 2.00000 54 -22.0608 2.00000 55 -22.0393 2.00000 56 -22.0057 2.00000 57 -22.0046 2.00000 58 -21.9707 2.00000 59 -21.9615 2.00000 60 -21.7137 2.00000 61 -21.7076 2.00000 62 -21.4787 2.00000 63 -17.8163 2.00000 64 -17.2792 2.00000 65 -16.9175 2.00000 66 -16.4499 2.00000 67 -16.4109 2.00000 68 -16.3760 2.00000 69 -16.1638 2.00000 70 -16.0188 2.00000 71 -15.7345 2.00000 72 -15.6507 2.00000 73 -15.6320 2.00000 74 -15.1949 2.00000 75 -15.1738 2.00000 76 -15.1269 2.00000 77 -15.1191 2.00000 78 -15.1069 2.00000 79 -15.1017 2.00000 80 -15.0874 2.00000 81 -15.0639 2.00000 82 -15.0379 2.00000 83 -15.0087 2.00000 84 -14.9995 2.00000 85 -14.9163 2.00000 86 -14.9104 2.00000 87 -14.8273 2.00000 88 -14.8208 2.00000 89 -14.7235 2.00000 90 -14.7077 2.00000 91 -14.6982 2.00000 92 -14.1654 2.00000 93 -14.1087 2.00000 94 -14.1059 2.00000 95 -13.3668 2.00000 96 -13.1298 2.00000 97 -13.0860 2.00000 98 -12.8974 2.00000 99 -12.5653 2.00000 100 -12.5084 2.00000 101 -12.2457 2.00000 102 -12.2199 2.00000 103 -12.1643 2.00000 104 -12.1230 2.00000 105 -11.9350 2.00000 106 -11.8397 2.00000 107 -11.7944 2.00000 108 -11.7639 2.00000 109 -11.7093 2.00000 110 -11.7019 2.00000 111 -11.6766 2.00000 112 -11.4223 2.00000 113 -11.4080 2.00000 114 -11.1882 2.00000 115 -11.1595 2.00000 116 -11.1350 2.00000 117 -11.1258 2.00000 118 -11.0829 2.00000 119 -11.0145 2.00000 120 -10.8873 2.00000 121 -10.8393 2.00000 122 -10.7322 2.00000 123 -10.6741 2.00000 124 -10.5341 2.00000 125 -10.5317 2.00000 126 -10.4704 2.00000 127 -10.3874 2.00000 128 -10.3099 2.00000 129 -10.1611 2.00000 130 -10.0176 2.00000 131 -9.9676 2.00000 132 -9.9572 2.00000 133 -9.9344 2.00000 134 -9.9186 2.00000 135 -9.9040 2.00000 136 -9.8472 2.00000 137 -9.8371 2.00000 138 -9.8145 2.00000 139 -9.7775 2.00000 140 -9.6677 2.00000 141 -9.6613 2.00000 142 -9.6459 2.00000 143 -9.5956 2.00000 144 -9.5916 2.00000 145 -9.5483 2.00000 146 -9.3137 2.00000 147 -9.2523 2.00000 148 -9.2426 2.00000 149 -9.1346 2.00000 150 -9.0687 2.00000 151 -9.0405 2.00000 152 -8.9611 2.00000 153 -8.9541 2.00000 154 -8.9488 2.00000 155 -8.9313 2.00000 156 -8.8571 2.00000 157 -8.8176 2.00000 158 -8.7393 2.00000 159 -8.6932 2.00000 160 -8.5108 2.00000 161 -8.4869 2.00000 162 -8.2777 2.00000 163 -8.1400 2.00000 164 -8.1198 2.00000 165 -8.0909 2.00000 166 -7.7953 2.00000 167 -7.7016 2.00000 168 -7.6915 2.00000 169 -7.5866 2.00000 170 -7.5066 2.00000 171 -7.4431 2.00000 172 -7.3791 2.00000 173 -7.3280 2.00000 174 -7.2748 2.00000 175 -7.2544 2.00000 176 -7.2395 2.00000 177 -7.1911 2.00000 178 -7.1518 2.00000 179 -7.1380 2.00000 180 -7.1157 2.00000 181 -7.0444 2.00000 182 -6.9984 2.00000 183 -6.9530 2.00000 184 -6.9005 2.00000 185 -6.8585 2.00000 186 -6.8444 2.00000 187 -6.8292 2.00000 188 -6.7725 2.00000 189 -6.7697 2.00000 190 -6.7426 2.00000 191 -6.6543 2.00000 192 -6.5849 2.00000 193 -6.5805 2.00000 194 -6.5688 2.00000 195 -6.5635 2.00000 196 -6.5446 2.00000 197 -6.4529 2.00000 198 -6.4467 2.00000 199 -6.4452 2.00000 200 -6.4215 2.00000 201 -6.3357 2.00000 202 -6.3204 2.00000 203 -6.3199 2.00000 204 -6.2703 2.00000 205 -6.2394 2.00000 206 -6.2134 2.00000 207 -6.1600 2.00000 208 -6.0964 2.00000 209 -6.0911 2.00000 210 -6.0840 2.00000 211 -6.0347 2.00000 212 -6.0214 2.00000 213 -6.0117 2.00000 214 -6.0008 2.00000 215 -5.9448 2.00000 216 -5.8742 2.00000 217 -5.8486 2.00000 218 -5.8064 2.00000 219 -5.7894 2.00000 220 -5.7667 2.00000 221 -5.7277 2.00000 222 -5.7157 2.00000 223 -5.6791 2.00000 224 -5.5962 2.00000 225 -5.5497 2.00000 226 -5.5343 2.00000 227 -5.4902 2.00000 228 -5.4652 2.00000 229 -5.4049 2.00000 230 -5.4016 2.00000 231 -5.3824 2.00000 232 -5.3781 2.00000 233 -5.2739 2.00000 234 -5.2644 2.00000 235 -5.2283 2.00000 236 -5.2005 2.00000 237 -5.1740 2.00000 238 -5.1697 2.00000 239 -5.1519 2.00000 240 -5.1429 2.00000 241 -5.1181 2.00000 242 -5.0438 2.00000 243 -5.0181 2.00000 244 -4.9871 2.00000 245 -4.8453 2.00000 246 -4.8280 2.00000 247 -4.8045 2.00000 248 -4.7326 2.00000 249 -4.7180 2.00000 250 -4.6884 2.00000 251 -4.6753 2.00000 252 -4.6178 2.00000 253 -4.6098 2.00000 254 -4.5937 2.00000 255 -4.5304 2.00000 256 -4.4632 2.00000 257 -4.4436 2.00000 258 -4.4319 2.00000 259 -4.3153 2.00000 260 -4.2991 2.00000 261 -4.2279 2.00000 262 -4.2095 2.00000 263 -4.1906 2.00000 264 -4.1787 2.00000 265 -4.1747 2.00000 266 -4.1486 2.00000 267 -4.1409 2.00000 268 -4.1361 2.00000 269 -4.1342 2.00000 270 -4.0907 2.00000 271 -4.0574 2.00000 272 -4.0511 2.00000 273 -4.0205 2.00000 274 -3.9909 2.00000 275 -3.8395 2.00000 276 -3.8249 2.00000 277 -3.7112 2.00000 278 -3.6698 2.00000 279 -3.6219 2.00000 280 -3.4733 2.00000 281 0.8408 0.00000 282 0.9123 0.00000 283 1.3508 0.00000 284 1.4022 0.00000 285 1.6352 0.00000 286 1.7259 0.00000 287 1.7686 0.00000 288 1.8818 0.00000 289 1.9185 0.00000 290 2.2594 0.00000 291 2.3154 0.00000 292 2.3743 0.00000 293 2.5396 0.00000 294 2.6080 0.00000 295 2.7383 0.00000 296 2.8167 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.074551 0.000000 -0.015427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8646817233 eV energy without entropy= -676.8646817233 energy(sigma->0) = -676.86468172 d Force = 0.7876067E-03[ 0.494E-03, 0.108E-02] d Energy = 0.8097957E-03-0.222E-04 d Force = 0.4499854E+01[ 0.450E+01, 0.450E+01] d Ewald = 0.4499856E+01-0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2972036E-02 (-0.2281965E+00) number of electron 559.9999940 magnetization augmentation part 34.7370683 magnetization free energy = -0.667639725995E+03 energy without entropy= -0.667639725995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4822008E-02 (-0.5801166E-02) number of electron 559.9999940 magnetization augmentation part 34.7396696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.667644548003E+03 energy without entropy= -0.667644548003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3249440E-03 (-0.1441246E-03) number of electron 559.9999940 magnetization augmentation part 34.7378503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 1.0910 1.6767 free energy = -0.667644223059E+03 energy without entropy= -0.667644223059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7070769E-04 (-0.8761122E-04) number of electron 559.9999940 magnetization augmentation part 34.7378503 magnetization free energy = -0.667644152352E+03 energy without entropy= -0.667644152352E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9515 2 -38.4958 3 -38.8180 4 -38.8180 5 -37.8634 6 -39.4760 7 -38.6550 8 -38.6550 9 -43.3070 10 -43.3070 11 -43.7089 12 -43.7089 13 -43.9686 14 -43.9111 15 -43.4280 16 -43.4280 17 -98.1106 18 -98.1106 19 -97.8625 20 -97.8625 21 -99.1918 22 -99.1918 23 -98.7699 24 -98.7699 25 -97.3230 26 -96.8201 27 -96.6762 28 -96.6762 29 -98.1787 30 -97.5951 31 -96.3862 32 -96.3862 33 -77.8838 34 -77.8838 35 -77.7005 36 -77.7005 37 -77.7563 38 -77.7563 39 -77.5125 40 -77.5125 41 -77.3640 42 -77.3640 43 -77.3427 44 -77.3427 45 -77.9637 46 -77.9637 47 -77.4181 48 -77.4181 49 -77.3995 50 -79.9759 51 -78.7682 52 -78.7682 53 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0.125E-02 0.651E-11 0.169E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.03890 8.02780 3.89351 -0.005473 0.000000 -0.034883 4.47352 8.02780 6.44367 -0.011941 0.000000 -0.023680 5.43385 13.30764 6.31003 0.000801 0.006152 0.017806 5.43385 2.74796 6.31003 0.000801 -0.006152 0.017806 1.48319 0.00000 8.24306 0.023504 0.000000 0.031626 2.94270 0.00000 3.41342 -0.002300 0.000000 -0.007033 3.06634 4.78036 4.47914 0.018281 0.004145 0.009648 3.06634 11.27524 4.47914 0.018281 -0.004145 0.009648 8.81439 11.86757 5.26308 -0.027636 0.024560 0.024758 8.81439 4.18803 5.26308 -0.027636 -0.024560 0.024758 1.94541 3.51366 1.53645 -0.001628 -0.039252 -0.039089 1.94541 12.54194 1.53645 -0.001628 0.039252 -0.039089 1.25335 8.02780 1.36857 0.051410 0.000000 0.063262 5.92766 0.00000 1.53409 0.043601 0.000000 -0.059998 6.55258 11.82649 9.21987 -0.011904 -0.006687 0.021383 6.55258 4.22911 9.21987 -0.011904 0.006687 0.021383 8.43591 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-0.027701 0.000000 -0.003269 ----------------------------------------------------------------------------------- total drift: 0.039831 0.000000 -0.125158 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8722695549 eV energy without entropy= -676.8722695549 energy(sigma->0) = -676.87226955 d Force = 0.7139289E-02[ 0.404E-02, 0.102E-01] d Energy = 0.7587832E-02-0.449E-03 d Force = 0.1022308E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1022309E+02-0.266E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007588 1 .order -0.007139 -0.010238 -0.004041 (g-gl).g = 0.184E-01 g.g = 0.216E-01 gl.gl = 0.304E-01 g(Force) = 0.216E-01 g(Stress)= 0.000E+00 ortho = 0.426E-02 gamma = 0.60780 trial = 0.42374 opt step = 0.59533 (harmonic = 0.70002) maximal distance =0.01218451 next E = -676.873117 (d E = -0.00844) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5941378E-03 (-0.3786019E-01) number of electron 559.9999940 magnetization augmentation part 34.7368487 magnetization free energy = -0.667644817197E+03 energy without entropy= -0.667644817197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8224665E-03 (-0.1004991E-02) number of electron 559.9999940 magnetization augmentation part 34.7379883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9771 0.9771 free energy = -0.667645639664E+03 energy without entropy= -0.667645639664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5751760E-04 (-0.2500280E-04) number of electron 559.9999940 magnetization augmentation part 34.7379883 magnetization free energy = -0.667645582146E+03 energy without entropy= -0.667645582146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252033 Edisp (eV): -9.22817 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 97288.01482 96253.39694************ -0.00000 0.00000 673.56496 Hartree106176.17237105925.72746-95442.76375 -0.00000 -0.00000 380.53247 E(xc) -2503.89705 -2508.14903 -2506.93396 -0.00000 -0.00000 2.81752 Local ************************196930.21308 -0.00000 -0.00000 -973.19886 n-local -662.80487 -679.83069 -680.07178 0.00000 0.00000 -4.48870 augment 147.51824 164.93362 161.84984 0.00000 -0.00000 -4.48760 Kinetic 10071.26016 10347.08787 10277.97202 -0.00000 -0.00000 -77.08674 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63096 -9.71215 -8.47315 0.00000 -0.00000 0.48056 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13.57089 3.24858 0.031800 0.008054 0.006998 4.43021 5.67736 0.86420 -0.002751 -0.020562 -0.008019 4.43021 10.37824 0.86420 -0.002751 0.020562 -0.008019 5.55147 6.68079 0.68179 0.011519 0.023144 0.046091 5.55147 9.37481 0.68179 0.011519 -0.023144 0.046091 1.51710 1.36170 0.27662 0.031427 0.012166 -0.003918 1.51710 14.69390 0.27662 0.031427 -0.012166 -0.003918 3.06691 1.74646 0.30076 0.062032 -0.031263 -0.003264 3.06691 14.30914 0.30076 0.062032 0.031263 -0.003264 7.95696 1.87472 4.02219 -0.016564 0.056335 0.007343 7.95696 14.18088 4.02219 -0.016564 -0.056335 0.007343 7.70665 3.06635 3.03823 -0.049058 -0.007213 -0.003079 7.70665 12.98925 3.03823 -0.049058 0.007213 -0.003079 5.49093 0.00000 5.38953 0.020011 0.000000 -0.070667 4.11971 0.00000 6.15133 -0.039573 0.000000 -0.007420 ----------------------------------------------------------------------------------- total drift: 0.077009 0.000000 -0.195988 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8737535382 eV energy without entropy= -676.8737535382 energy(sigma->0) = -676.87375354 d Force = 0.1332469E-02[ 0.103E-02, 0.164E-02] d Energy = 0.1483983E-02-0.152E-03 d Force = 0.4151699E+01[ 0.416E+01, 0.415E+01] d Ewald = 0.4151698E+01 0.673E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2812028E-02 (-0.1496316E+00) number of electron 559.9999944 magnetization augmentation part 34.7365212 magnetization free energy = -0.667642827636E+03 energy without entropy= -0.667642827636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3105848E-02 (-0.3768883E-02) number of electron 559.9999944 magnetization augmentation part 34.7385860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9740 0.9740 free energy = -0.667645933484E+03 energy without entropy= -0.667645933484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2303414E-03 (-0.9335265E-04) number of electron 559.9999944 magnetization augmentation part 34.7371756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4015 1.0840 1.7189 free energy = -0.667645703143E+03 energy without entropy= -0.667645703143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4929431E-04 (-0.5913048E-04) number of electron 559.9999944 magnetization augmentation part 34.7371756 magnetization free energy = -0.667645653848E+03 energy without entropy= -0.667645653848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9543 2 -38.5077 3 -38.8183 4 -38.8183 5 -37.8632 6 -39.4754 7 -38.6633 8 -38.6633 9 -43.3010 10 -43.3010 11 -43.7046 12 -43.7046 13 -43.9854 14 -43.9057 15 -43.4189 16 -43.4189 17 -98.1092 18 -98.1092 19 -97.8658 20 -97.8658 21 -99.1908 22 -99.1908 23 -98.7682 24 -98.7682 25 -97.3377 26 -96.8273 27 -96.6785 28 -96.6785 29 -98.1782 30 -97.5887 31 -96.3931 32 -96.3931 33 -77.8559 34 -77.8559 35 -77.7066 36 -77.7066 37 -77.7484 38 -77.7484 39 -77.5049 40 -77.5049 41 -77.3706 42 -77.3706 43 -77.3546 44 -77.3546 45 -77.9638 46 -77.9638 47 -77.4369 48 -77.4369 49 -77.4213 50 -79.9834 51 -78.7685 52 -78.7685 53 -77.0381 54 -77.0381 55 -78.9041 56 -78.9041 57 -78.8815 58 -78.8815 59 -79.1098 60 -78.5991 61 -78.5991 62 -78.6036 63 -78.6036 64 -78.7326 65 -78.7326 66 -78.9579 67 -78.9579 68 -78.6942 69 -78.6942 70 -78.1584 71 -78.1584 72 -78.8439 73 -78.8439 74 -78.1914 75 -78.1914 76 -80.0081 77 -76.7910 78 -79.2339 79 -79.2339 80 -78.0639 81 -78.0639 82 -79.4271 83 -79.4271 84 -79.6281 85 -79.6281 86 -78.5524 87 -41.4560 88 -41.2641 89 -42.7544 90 -44.0243 91 -41.5598 92 -41.5598 93 -42.1007 94 -42.1007 95 -40.8838 96 -40.8838 97 -40.9538 98 -40.9538 99 -42.5329 100 -42.5329 101 -41.6962 102 -41.6962 103 -42.3243 104 -42.3243 105 -41.6417 106 -41.6417 107 -42.3161 108 -42.6008 109 -42.6819 110 -44.0710 111 -40.8559 112 -40.7698 113 -41.9489 114 -41.9489 115 -42.6636 116 -42.6636 117 -41.7906 118 -41.7906 119 -42.1033 120 -42.1033 121 -42.4780 122 -42.4780 123 -42.9937 124 -42.9937 125 -42.9428 126 -42.9428 127 -42.5765 128 -42.5765 129 -42.4690 130 -42.3575 E-fermi : -3.2102 XC(G=0): -4.2344 alpha+bet : -3.3226 Fermi energy: -3.2102157583 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.1025 2.00000 151 -9.0892 2.00000 152 -9.0584 2.00000 153 -8.9924 2.00000 154 -8.9305 2.00000 155 -8.9100 2.00000 156 -8.9069 2.00000 157 -8.8215 2.00000 158 -8.7669 2.00000 159 -8.7311 2.00000 160 -8.5337 2.00000 161 -8.4989 2.00000 162 -8.2773 2.00000 163 -8.1361 2.00000 164 -8.1249 2.00000 165 -8.0878 2.00000 166 -7.8029 2.00000 167 -7.7062 2.00000 168 -7.6902 2.00000 169 -7.5127 2.00000 170 -7.5071 2.00000 171 -7.4555 2.00000 172 -7.3864 2.00000 173 -7.3201 2.00000 174 -7.2913 2.00000 175 -7.2414 2.00000 176 -7.2072 2.00000 177 -7.2017 2.00000 178 -7.1775 2.00000 179 -7.1687 2.00000 180 -7.1505 2.00000 181 -7.0994 2.00000 182 -7.0745 2.00000 183 -6.9867 2.00000 184 -6.9232 2.00000 185 -6.8419 2.00000 186 -6.8295 2.00000 187 -6.7926 2.00000 188 -6.7814 2.00000 189 -6.7224 2.00000 190 -6.7139 2.00000 191 -6.6140 2.00000 192 -6.5682 2.00000 193 -6.5573 2.00000 194 -6.5443 2.00000 195 -6.5101 2.00000 196 -6.5072 2.00000 197 -6.4686 2.00000 198 -6.4347 2.00000 199 -6.4101 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0.00000 301 3.1004 0.00000 302 3.1368 0.00000 303 3.1486 0.00000 304 3.1960 0.00000 305 3.2315 0.00000 306 3.3088 0.00000 307 3.3333 0.00000 308 3.3917 0.00000 309 3.4098 0.00000 310 3.4385 0.00000 311 3.5187 0.00000 312 3.5190 0.00000 313 3.5748 0.00000 314 3.5960 0.00000 315 3.6069 0.00000 316 3.6795 0.00000 317 3.7132 0.00000 318 3.7140 0.00000 319 3.7406 0.00000 320 3.7522 0.00000 321 3.8463 0.00000 322 3.8710 0.00000 323 3.8747 0.00000 324 3.8956 0.00000 325 3.9006 0.00000 326 3.9742 0.00000 327 4.0088 0.00000 328 4.0162 0.00000 329 4.0570 0.00000 330 4.0599 0.00000 331 4.1014 0.00000 332 4.1286 0.00000 333 4.1640 0.00000 334 4.1667 0.00000 335 4.1847 0.00000 336 4.2044 0.00000 337 4.2152 0.00000 338 4.2644 0.00000 339 4.2772 0.00000 340 4.3183 0.00000 341 4.3335 0.00000 342 4.3838 0.00000 343 4.4060 0.00000 344 4.4362 0.00000 345 4.4431 0.00000 346 4.4632 0.00000 347 4.4997 0.00000 348 4.5124 0.00000 349 4.5536 0.00000 350 4.5716 0.00000 351 4.5798 0.00000 352 4.6298 0.00000 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-22.5173 2.00000 49 -22.4012 2.00000 50 -22.4003 2.00000 51 -22.1020 2.00000 52 -22.1015 2.00000 53 -22.0718 2.00000 54 -22.0527 2.00000 55 -22.0514 2.00000 56 -22.0002 2.00000 57 -21.9931 2.00000 58 -21.9899 2.00000 59 -21.9839 2.00000 60 -21.7266 2.00000 61 -21.7214 2.00000 62 -21.4652 2.00000 63 -17.8142 2.00000 64 -17.2665 2.00000 65 -16.9420 2.00000 66 -16.4547 2.00000 67 -16.4228 2.00000 68 -16.3813 2.00000 69 -16.1742 2.00000 70 -16.0292 2.00000 71 -15.7346 2.00000 72 -15.6518 2.00000 73 -15.6311 2.00000 74 -15.2002 2.00000 75 -15.1776 2.00000 76 -15.1325 2.00000 77 -15.1247 2.00000 78 -15.1109 2.00000 79 -15.1018 2.00000 80 -15.0893 2.00000 81 -15.0643 2.00000 82 -15.0387 2.00000 83 -15.0235 2.00000 84 -15.0135 2.00000 85 -14.9265 2.00000 86 -14.9203 2.00000 87 -14.8412 2.00000 88 -14.8348 2.00000 89 -14.7432 2.00000 90 -14.7287 2.00000 91 -14.7176 2.00000 92 -14.1662 2.00000 93 -14.1093 2.00000 94 -14.1067 2.00000 95 -13.3644 2.00000 96 -13.1249 2.00000 97 -13.0743 2.00000 98 -12.8884 2.00000 99 -12.5938 2.00000 100 -12.5260 2.00000 101 -12.2459 2.00000 102 -12.2195 2.00000 103 -12.1697 2.00000 104 -12.1270 2.00000 105 -11.9103 2.00000 106 -11.8187 2.00000 107 -11.7843 2.00000 108 -11.7512 2.00000 109 -11.7053 2.00000 110 -11.6867 2.00000 111 -11.6740 2.00000 112 -11.4417 2.00000 113 -11.4250 2.00000 114 -11.1902 2.00000 115 -11.1744 2.00000 116 -11.1547 2.00000 117 -11.1006 2.00000 118 -11.0771 2.00000 119 -11.0004 2.00000 120 -10.8778 2.00000 121 -10.8381 2.00000 122 -10.7296 2.00000 123 -10.6725 2.00000 124 -10.5347 2.00000 125 -10.5331 2.00000 126 -10.4674 2.00000 127 -10.3869 2.00000 128 -10.3103 2.00000 129 -10.1619 2.00000 130 -10.0179 2.00000 131 -9.9731 2.00000 132 -9.9673 2.00000 133 -9.9549 2.00000 134 -9.9284 2.00000 135 -9.9052 2.00000 136 -9.8479 2.00000 137 -9.8427 2.00000 138 -9.8162 2.00000 139 -9.7817 2.00000 140 -9.6730 2.00000 141 -9.6662 2.00000 142 -9.6497 2.00000 143 -9.6037 2.00000 144 -9.5853 2.00000 145 -9.5424 2.00000 146 -9.3021 2.00000 147 -9.2532 2.00000 148 -9.2431 2.00000 149 -9.1331 2.00000 150 -9.0688 2.00000 151 -9.0339 2.00000 152 -8.9603 2.00000 153 -8.9590 2.00000 154 -8.9527 2.00000 155 -8.9358 2.00000 156 -8.8642 2.00000 157 -8.8253 2.00000 158 -8.7487 2.00000 159 -8.7025 2.00000 160 -8.5224 2.00000 161 -8.4970 2.00000 162 -8.2756 2.00000 163 -8.1351 2.00000 164 -8.1218 2.00000 165 -8.0913 2.00000 166 -7.7888 2.00000 167 -7.6960 2.00000 168 -7.6839 2.00000 169 -7.5780 2.00000 170 -7.5018 2.00000 171 -7.4466 2.00000 172 -7.3725 2.00000 173 -7.3218 2.00000 174 -7.2870 2.00000 175 -7.2647 2.00000 176 -7.2343 2.00000 177 -7.1996 2.00000 178 -7.1477 2.00000 179 -7.1350 2.00000 180 -7.1125 2.00000 181 -7.0364 2.00000 182 -6.9891 2.00000 183 -6.9573 2.00000 184 -6.9115 2.00000 185 -6.8602 2.00000 186 -6.8453 2.00000 187 -6.8276 2.00000 188 -6.7746 2.00000 189 -6.7607 2.00000 190 -6.7321 2.00000 191 -6.6524 2.00000 192 -6.5878 2.00000 193 -6.5725 2.00000 194 -6.5688 2.00000 195 -6.5635 2.00000 196 -6.5522 2.00000 197 -6.4547 2.00000 198 -6.4463 2.00000 199 -6.4390 2.00000 200 -6.4160 2.00000 201 -6.3290 2.00000 202 -6.3188 2.00000 203 -6.3123 2.00000 204 -6.2718 2.00000 205 -6.2641 2.00000 206 -6.2137 2.00000 207 -6.1670 2.00000 208 -6.0957 2.00000 209 -6.0846 2.00000 210 -6.0836 2.00000 211 -6.0272 2.00000 212 -6.0149 2.00000 213 -6.0101 2.00000 214 -5.9971 2.00000 215 -5.9430 2.00000 216 -5.8803 2.00000 217 -5.8521 2.00000 218 -5.8078 2.00000 219 -5.7856 2.00000 220 -5.7699 2.00000 221 -5.7280 2.00000 222 -5.7113 2.00000 223 -5.6762 2.00000 224 -5.5895 2.00000 225 -5.5547 2.00000 226 -5.5405 2.00000 227 -5.4983 2.00000 228 -5.4668 2.00000 229 -5.4009 2.00000 230 -5.3935 2.00000 231 -5.3782 2.00000 232 -5.3726 2.00000 233 -5.2755 2.00000 234 -5.2690 2.00000 235 -5.2275 2.00000 236 -5.2004 2.00000 237 -5.1682 2.00000 238 -5.1667 2.00000 239 -5.1514 2.00000 240 -5.1441 2.00000 241 -5.1100 2.00000 242 -5.0436 2.00000 243 -5.0220 2.00000 244 -4.9988 2.00000 245 -4.8543 2.00000 246 -4.8348 2.00000 247 -4.8126 2.00000 248 -4.7389 2.00000 249 -4.7280 2.00000 250 -4.7016 2.00000 251 -4.6745 2.00000 252 -4.6248 2.00000 253 -4.6165 2.00000 254 -4.6007 2.00000 255 -4.5393 2.00000 256 -4.4661 2.00000 257 -4.4415 2.00000 258 -4.4385 2.00000 259 -4.3218 2.00000 260 -4.3064 2.00000 261 -4.2346 2.00000 262 -4.2139 2.00000 263 -4.2006 2.00000 264 -4.1794 2.00000 265 -4.1767 2.00000 266 -4.1531 2.00000 267 -4.1412 2.00000 268 -4.1391 2.00000 269 -4.1351 2.00000 270 -4.1031 2.00000 271 -4.0794 2.00000 272 -4.0637 2.00000 273 -4.0204 2.00000 274 -3.9908 2.00000 275 -3.8400 2.00000 276 -3.8257 2.00000 277 -3.7312 2.00000 278 -3.6885 2.00000 279 -3.6330 2.00000 280 -3.4657 2.00000 281 0.8424 0.00000 282 0.9148 0.00000 283 1.3501 0.00000 284 1.4085 0.00000 285 1.6413 0.00000 286 1.7276 0.00000 287 1.7701 0.00000 288 1.8778 0.00000 289 1.9166 0.00000 290 2.2647 0.00000 291 2.3131 0.00000 292 2.3656 0.00000 293 2.5342 0.00000 294 2.6067 0.00000 295 2.7320 0.00000 296 2.8125 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.049255 0.000000 -0.161509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8739293171 eV energy without entropy= -676.8739293171 energy(sigma->0) = -676.87392932 d Force =-0.8256037E-04[-0.222E-02, 0.206E-02] d Energy = 0.1757789E-03-0.258E-03 d Force = 0.8324239E+01[ 0.834E+01, 0.831E+01] d Ewald = 0.8324240E+01-0.230E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4198387E-03 (-0.4060834E-01) number of electron 559.9999942 magnetization augmentation part 34.7369296 magnetization free energy = -0.667645283304E+03 energy without entropy= -0.667645283304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8878066E-03 (-0.1007198E-02) number of electron 559.9999942 magnetization augmentation part 34.7360346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9297 0.9297 free energy = -0.667646171111E+03 energy without entropy= -0.667646171111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5678273E-04 (-0.2025964E-04) number of electron 559.9999942 magnetization augmentation part 34.7360346 magnetization free energy = -0.667646114328E+03 energy without entropy= -0.667646114328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9543 2 -38.5078 3 -38.8187 4 -38.8187 5 -37.8629 6 -39.4753 7 -38.6633 8 -38.6633 9 -43.3022 10 -43.3022 11 -43.7043 12 -43.7043 13 -43.9839 14 -43.9048 15 -43.4196 16 -43.4196 17 -98.1084 18 -98.1084 19 -97.8656 20 -97.8656 21 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Alpha Z 486.98632 486.98632 486.98632 Ewald 97282.46607 96248.01234************ -0.00000 0.00000 674.13346 Hartree106171.51695105921.32277-95437.31751 -0.00000 -0.00000 380.97674 E(xc) -2503.89179 -2508.14195 -2506.92873 -0.00000 -0.00000 2.81675 Local ************************196917.83829 0.00000 -0.00000 -974.04628 n-local -662.84855 -679.82926 -679.96219 -0.00000 0.00000 -4.53698 augment 147.50319 164.92121 161.84238 0.00000 -0.00000 -4.49708 Kinetic 10071.28805 10347.04034 10277.95071 0.00000 0.00000 -77.09056 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63106 -9.71154 -8.47223 0.00000 -0.00000 0.47952 ------------------------------------------------------------------------------------- Total -4.45541 3.62927 -2.29598 0.00000 0.00000 -1.76443 in kB -2.01322 1.63991 -1.03746 0.00000 0.00000 -0.79727 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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1.74740 0.30074 0.083227 -0.034823 -0.002446 3.06776 14.30820 0.30074 0.083227 0.034823 -0.002446 7.95770 1.87475 4.02248 -0.012761 0.061032 0.006420 7.95770 14.18085 4.02248 -0.012761 -0.061032 0.006420 7.70701 3.06590 3.03862 -0.051935 -0.001881 -0.011744 7.70701 12.98970 3.03862 -0.051935 0.001881 -0.011744 5.49061 0.00000 5.38808 0.026334 0.000000 -0.088322 4.11941 0.00000 6.14986 -0.047398 0.000000 -0.010688 ----------------------------------------------------------------------------------- total drift: 0.065386 0.000000 -0.149535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8743364931 eV energy without entropy= -676.8743364931 energy(sigma->0) = -676.87433649 d Force = 0.5387978E-03[-0.766E-04, 0.115E-02] d Energy = 0.4071760E-03 0.132E-03 d Force =-0.4326152E+01[-0.432E+01,-0.433E+01] d Ewald =-0.4326152E+01-0.284E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2650322E-02 (-0.6465579E-01) number of electron 559.9999942 magnetization augmentation part 34.7352722 magnetization free energy = -0.667648821433E+03 energy without entropy= -0.667648821433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1451095E-02 (-0.1617982E-02) number of electron 559.9999942 magnetization augmentation part 34.7367400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8301 0.8301 free energy = -0.667650272527E+03 energy without entropy= -0.667650272527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8854002E-04 (-0.2883660E-04) number of electron 559.9999942 magnetization augmentation part 34.7367400 magnetization free energy = -0.667650183987E+03 energy without entropy= -0.667650183987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9537 2 -38.5070 3 -38.8174 4 -38.8174 5 -37.8631 6 -39.4745 7 -38.6620 8 -38.6620 9 -43.3009 10 -43.3009 11 -43.7037 12 -43.7037 13 -43.9816 14 -43.9065 15 -43.4213 16 -43.4213 17 -98.1078 18 -98.1078 19 -97.8648 20 -97.8648 21 -99.1903 22 -99.1903 23 -98.7679 24 -98.7679 25 -97.3355 26 -96.8251 27 -96.6776 28 -96.6776 29 -98.1763 30 -97.5856 31 -96.3914 32 -96.3914 33 -77.8593 34 -77.8593 35 -77.7074 36 -77.7074 37 -77.7503 38 -77.7503 39 -77.5097 40 -77.5097 41 -77.3739 42 -77.3739 43 -77.3566 44 -77.3566 45 -77.9549 46 -77.9549 47 -77.4309 48 -77.4309 49 -77.4303 50 -79.9819 51 -78.7708 52 -78.7708 53 -77.0376 54 -77.0376 55 -78.9043 56 -78.9043 57 -78.8804 58 -78.8804 59 -79.1098 60 -78.5954 61 -78.5954 62 -78.6023 63 -78.6023 64 -78.7358 65 -78.7358 66 -78.9471 67 -78.9471 68 -78.6984 69 -78.6984 70 -78.1643 71 -78.1643 72 -78.8490 73 -78.8490 74 -78.1832 75 -78.1832 76 -80.0068 77 -76.7908 78 -79.2353 79 -79.2353 80 -78.0603 81 -78.0603 82 -79.4318 83 -79.4318 84 -79.6288 85 -79.6288 86 -78.5469 87 -41.4396 88 -41.2787 89 -42.7543 90 -44.0151 91 -41.5653 92 -41.5653 93 -42.1042 94 -42.1042 95 -40.8820 96 -40.8820 97 -40.9458 98 -40.9458 99 -42.5442 100 -42.5442 101 -41.6897 102 -41.6897 103 -42.3304 104 -42.3304 105 -41.6387 106 -41.6387 107 -42.3219 108 -42.5998 109 -42.6714 110 -44.0726 111 -40.8574 112 -40.7700 113 -41.9468 114 -41.9468 115 -42.6636 116 -42.6636 117 -41.7915 118 -41.7915 119 -42.0971 120 -42.0971 121 -42.4726 122 -42.4726 123 -42.9867 124 -42.9867 125 -42.9471 126 -42.9471 127 -42.5743 128 -42.5743 129 -42.4615 130 -42.3538 E-fermi : -3.2080 XC(G=0): -4.2246 alpha+bet : -3.3226 Fermi energy: -3.2079678838 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1963 2.00000 2 -31.6759 2.00000 3 -31.5477 2.00000 4 -31.5469 2.00000 5 -31.4180 2.00000 6 -31.4179 2.00000 7 -31.2329 2.00000 8 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2.00000 108 -11.7630 2.00000 109 -11.6993 2.00000 110 -11.6900 2.00000 111 -11.6741 2.00000 112 -11.4417 2.00000 113 -11.4169 2.00000 114 -11.1929 2.00000 115 -11.1670 2.00000 116 -11.1541 2.00000 117 -11.1085 2.00000 118 -11.0653 2.00000 119 -11.0045 2.00000 120 -10.9046 2.00000 121 -10.8301 2.00000 122 -10.6893 2.00000 123 -10.6618 2.00000 124 -10.5538 2.00000 125 -10.5538 2.00000 126 -10.4766 2.00000 127 -10.3767 2.00000 128 -10.3265 2.00000 129 -10.1479 2.00000 130 -10.0284 2.00000 131 -9.9856 2.00000 132 -9.9737 2.00000 133 -9.9697 2.00000 134 -9.9271 2.00000 135 -9.8804 2.00000 136 -9.8434 2.00000 137 -9.8265 2.00000 138 -9.8027 2.00000 139 -9.7976 2.00000 140 -9.7047 2.00000 141 -9.6739 2.00000 142 -9.5707 2.00000 143 -9.5407 2.00000 144 -9.4991 2.00000 145 -9.4863 2.00000 146 -9.3350 2.00000 147 -9.2459 2.00000 148 -9.2289 2.00000 149 -9.1471 2.00000 150 -9.1024 2.00000 151 -9.0893 2.00000 152 -9.0583 2.00000 153 -8.9918 2.00000 154 -8.9336 2.00000 155 -8.9092 2.00000 156 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0.00000 308 3.3962 0.00000 309 3.4241 0.00000 310 3.4405 0.00000 311 3.5215 0.00000 312 3.5218 0.00000 313 3.5814 0.00000 314 3.6017 0.00000 315 3.6155 0.00000 316 3.6826 0.00000 317 3.7147 0.00000 318 3.7167 0.00000 319 3.7414 0.00000 320 3.7536 0.00000 321 3.8462 0.00000 322 3.8756 0.00000 323 3.8761 0.00000 324 3.8949 0.00000 325 3.9029 0.00000 326 3.9749 0.00000 327 4.0101 0.00000 328 4.0166 0.00000 329 4.0602 0.00000 330 4.0638 0.00000 331 4.1022 0.00000 332 4.1311 0.00000 333 4.1671 0.00000 334 4.1683 0.00000 335 4.1908 0.00000 336 4.2042 0.00000 337 4.2188 0.00000 338 4.2679 0.00000 339 4.2772 0.00000 340 4.3206 0.00000 341 4.3341 0.00000 342 4.3856 0.00000 343 4.4103 0.00000 344 4.4369 0.00000 345 4.4481 0.00000 346 4.4645 0.00000 347 4.5077 0.00000 348 4.5172 0.00000 349 4.5607 0.00000 350 4.5747 0.00000 351 4.5815 0.00000 352 4.6413 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1963 2.00000 2 -31.6759 2.00000 3 -31.5477 2.00000 4 -31.5469 2.00000 5 -31.4180 2.00000 6 -31.4179 2.00000 7 -31.2329 2.00000 8 -30.5935 2.00000 9 -27.6726 2.00000 10 -27.6615 2.00000 11 -27.1237 2.00000 12 -27.1167 2.00000 13 -26.4984 2.00000 14 -26.4982 2.00000 15 -26.2125 2.00000 16 -26.2125 2.00000 17 -24.5656 2.00000 18 -24.5474 2.00000 19 -24.2754 2.00000 20 -24.2716 2.00000 21 -24.0782 2.00000 22 -24.0574 2.00000 23 -23.7468 2.00000 24 -23.7354 2.00000 25 -23.6893 2.00000 26 -23.6166 2.00000 27 -23.5893 2.00000 28 -23.5398 2.00000 29 -23.5037 2.00000 30 -23.4809 2.00000 31 -23.4571 2.00000 32 -23.4039 2.00000 33 -23.3980 2.00000 34 -23.2900 2.00000 35 -23.2859 2.00000 36 -23.2808 2.00000 37 -23.1376 2.00000 38 -23.1363 2.00000 39 -23.0689 2.00000 40 -23.0659 2.00000 41 -22.9429 2.00000 42 -22.9420 2.00000 43 -22.8844 2.00000 44 -22.8074 2.00000 45 -22.7660 2.00000 46 -22.7132 2.00000 47 -22.5240 2.00000 48 -22.5222 2.00000 49 -22.3974 2.00000 50 -22.3967 2.00000 51 -22.1039 2.00000 52 -22.1031 2.00000 53 -22.0759 2.00000 54 -22.0573 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-12.1275 2.00000 105 -11.9061 2.00000 106 -11.8155 2.00000 107 -11.7846 2.00000 108 -11.7504 2.00000 109 -11.7047 2.00000 110 -11.6892 2.00000 111 -11.6731 2.00000 112 -11.4433 2.00000 113 -11.4264 2.00000 114 -11.1916 2.00000 115 -11.1694 2.00000 116 -11.1529 2.00000 117 -11.1056 2.00000 118 -11.0768 2.00000 119 -11.0026 2.00000 120 -10.8787 2.00000 121 -10.8375 2.00000 122 -10.7292 2.00000 123 -10.6713 2.00000 124 -10.5331 2.00000 125 -10.5304 2.00000 126 -10.4659 2.00000 127 -10.3854 2.00000 128 -10.3079 2.00000 129 -10.1613 2.00000 130 -10.0170 2.00000 131 -9.9757 2.00000 132 -9.9672 2.00000 133 -9.9549 2.00000 134 -9.9269 2.00000 135 -9.9056 2.00000 136 -9.8473 2.00000 137 -9.8425 2.00000 138 -9.8160 2.00000 139 -9.7820 2.00000 140 -9.6711 2.00000 141 -9.6658 2.00000 142 -9.6498 2.00000 143 -9.6017 2.00000 144 -9.5859 2.00000 145 -9.5427 2.00000 146 -9.3030 2.00000 147 -9.2537 2.00000 148 -9.2439 2.00000 149 -9.1333 2.00000 150 -9.0687 2.00000 151 -9.0332 2.00000 152 -8.9623 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2.00000 203 -6.3129 2.00000 204 -6.2786 2.00000 205 -6.2665 2.00000 206 -6.2142 2.00000 207 -6.1665 2.00000 208 -6.0958 2.00000 209 -6.0851 2.00000 210 -6.0827 2.00000 211 -6.0273 2.00000 212 -6.0152 2.00000 213 -6.0103 2.00000 214 -5.9971 2.00000 215 -5.9433 2.00000 216 -5.8800 2.00000 217 -5.8519 2.00000 218 -5.8083 2.00000 219 -5.7840 2.00000 220 -5.7700 2.00000 221 -5.7265 2.00000 222 -5.7127 2.00000 223 -5.6773 2.00000 224 -5.5914 2.00000 225 -5.5520 2.00000 226 -5.5405 2.00000 227 -5.4987 2.00000 228 -5.4660 2.00000 229 -5.4004 2.00000 230 -5.3951 2.00000 231 -5.3777 2.00000 232 -5.3729 2.00000 233 -5.2749 2.00000 234 -5.2682 2.00000 235 -5.2273 2.00000 236 -5.1989 2.00000 237 -5.1683 2.00000 238 -5.1652 2.00000 239 -5.1513 2.00000 240 -5.1428 2.00000 241 -5.1107 2.00000 242 -5.0428 2.00000 243 -5.0216 2.00000 244 -4.9975 2.00000 245 -4.8529 2.00000 246 -4.8339 2.00000 247 -4.8103 2.00000 248 -4.7387 2.00000 249 -4.7267 2.00000 250 -4.7002 2.00000 251 -4.6723 2.00000 252 -4.6237 2.00000 253 -4.6159 2.00000 254 -4.5998 2.00000 255 -4.5379 2.00000 256 -4.4651 2.00000 257 -4.4407 2.00000 258 -4.4374 2.00000 259 -4.3206 2.00000 260 -4.3052 2.00000 261 -4.2337 2.00000 262 -4.2135 2.00000 263 -4.1995 2.00000 264 -4.1792 2.00000 265 -4.1771 2.00000 266 -4.1542 2.00000 267 -4.1408 2.00000 268 -4.1392 2.00000 269 -4.1354 2.00000 270 -4.1035 2.00000 271 -4.0826 2.00000 272 -4.0638 2.00000 273 -4.0206 2.00000 274 -3.9913 2.00000 275 -3.8394 2.00000 276 -3.8252 2.00000 277 -3.7308 2.00000 278 -3.6881 2.00000 279 -3.6319 2.00000 280 -3.4655 2.00000 281 0.8428 0.00000 282 0.9160 0.00000 283 1.3501 0.00000 284 1.4072 0.00000 285 1.6407 0.00000 286 1.7278 0.00000 287 1.7687 0.00000 288 1.8785 0.00000 289 1.9178 0.00000 290 2.2641 0.00000 291 2.3143 0.00000 292 2.3668 0.00000 293 2.5353 0.00000 294 2.6073 0.00000 295 2.7354 0.00000 296 2.8142 0.00000 297 2.8666 0.00000 298 3.0057 0.00000 299 3.0214 0.00000 300 3.0450 0.00000 301 3.0846 0.00000 302 3.1796 0.00000 303 3.1883 0.00000 304 3.2221 0.00000 305 3.2706 0.00000 306 3.3078 0.00000 307 3.3221 0.00000 308 3.3795 0.00000 309 3.3954 0.00000 310 3.4469 0.00000 311 3.4990 0.00000 312 3.5621 0.00000 313 3.5635 0.00000 314 3.5788 0.00000 315 3.6105 0.00000 316 3.6675 0.00000 317 3.7163 0.00000 318 3.7312 0.00000 319 3.7703 0.00000 320 3.8118 0.00000 321 3.8200 0.00000 322 3.8650 0.00000 323 3.8894 0.00000 324 3.9143 0.00000 325 3.9179 0.00000 326 3.9433 0.00000 327 3.9867 0.00000 328 4.0163 0.00000 329 4.0196 0.00000 330 4.0354 0.00000 331 4.0473 0.00000 332 4.0525 0.00000 333 4.0809 0.00000 334 4.1325 0.00000 335 4.1528 0.00000 336 4.2066 0.00000 337 4.2266 0.00000 338 4.2503 0.00000 339 4.2675 0.00000 340 4.2872 0.00000 341 4.3074 0.00000 342 4.3902 0.00000 343 4.4105 0.00000 344 4.4492 0.00000 345 4.4820 0.00000 346 4.4924 0.00000 347 4.5161 0.00000 348 4.5287 0.00000 349 4.5597 0.00000 350 4.5654 0.00000 351 4.5820 0.00000 352 4.6630 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.605 -0.632 -0.000 -0.000 -0.003 -0.000 -0.000 -0.002 -0.632 -1.642 -0.000 0.000 -0.004 -0.000 0.000 -0.004 -0.000 -0.000 -17.701 0.000 -0.000 -17.421 0.000 -0.000 -0.000 0.000 0.000 -17.704 0.002 0.000 -17.424 0.002 -0.003 -0.004 -0.000 0.002 -17.698 -0.000 0.002 -17.418 -0.000 -0.000 -17.421 0.000 -0.000 -17.138 0.000 -0.000 -0.000 0.000 0.000 -17.424 0.002 0.000 -17.142 0.002 -0.002 -0.004 -0.000 0.002 -17.418 -0.000 0.002 -17.136 -0.000 -0.000 -0.003 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.002 -0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.002 0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 0.001 0.000 0.000 0.000 -0.004 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 0.000 -0.053 0.000 -0.000 0.054 0.000 0.000 0.002 -0.001 -0.001 -0.005 0.233 0.000 -0.053 0.182 0.000 0.051 -0.150 0.000 0.000 -0.009 0.001 0.009 0.000 0.000 3.261 0.000 0.000 -1.266 0.000 0.000 0.041 0.019 0.000 0.000 0.000 0.000 -0.053 0.000 2.909 0.056 0.000 -0.959 -0.035 0.000 0.000 -0.034 0.000 -0.006 -0.053 0.182 0.000 0.056 3.704 0.000 -0.035 -1.672 0.000 0.000 -0.036 0.002 0.028 0.000 0.000 -1.266 0.000 0.000 1.282 0.000 0.000 -0.033 -0.016 0.000 0.000 0.000 -0.000 0.051 0.000 -0.959 -0.035 0.000 1.018 0.014 0.000 0.000 0.031 0.004 0.004 0.054 -0.150 0.000 -0.035 -1.672 0.000 0.014 1.652 0.000 0.000 0.030 -0.002 -0.019 0.000 0.000 0.041 0.000 0.000 -0.033 0.000 0.000 0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.019 0.000 0.000 -0.016 0.000 0.000 0.000 0.003 0.000 0.000 0.000 0.002 -0.009 0.000 -0.034 -0.036 0.000 0.031 0.030 0.000 0.000 0.007 -0.002 -0.001 -0.001 0.001 0.000 0.000 0.002 0.000 0.004 -0.002 0.000 0.000 -0.002 0.004 0.001 -0.001 0.009 0.000 -0.006 0.028 0.000 0.004 -0.019 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252031 Edisp (eV): -9.22819 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 97276.49128 96243.07918************ 0.00000 -0.00000 675.18065 Hartree106166.07823105916.72030-95431.47505 -0.00000 -0.00000 381.59985 E(xc) -2503.87515 -2508.11952 -2506.91166 -0.00000 -0.00000 2.82104 Local ************************196905.83626 0.00000 0.00000 -975.54448 n-local -662.81887 -679.87702 -680.03255 0.00000 0.00000 -4.52587 augment 147.51006 164.91643 161.84803 0.00000 0.00000 -4.50649 Kinetic 10071.16462 10346.80896 10277.96088 0.00000 -0.00000 -77.15190 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63023 -9.70937 -8.46980 0.00000 -0.00000 0.47901 ------------------------------------------------------------------------------------- Total -4.48617 3.58653 -2.45767 0.00000 0.00000 -1.64819 in kB -2.02711 1.62060 -1.11052 0.00000 0.00000 -0.74475 external pressure = -0.51 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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-0.014288 1.71983 2.32777 4.11617 0.018377 -0.000836 0.021045 1.71983 13.72783 4.11617 0.018377 0.000836 0.021045 0.36577 2.48351 3.24812 0.037097 -0.004106 0.002989 0.36577 13.57209 3.24812 0.037097 0.004106 0.002989 4.42654 5.67452 0.86194 0.006477 -0.009174 -0.014332 4.42654 10.38108 0.86194 0.006477 0.009174 -0.014332 5.54769 6.68044 0.68983 0.027728 0.023817 0.055395 5.54769 9.37516 0.68983 0.027728 -0.023817 0.055395 1.52099 1.36372 0.27368 0.036145 0.037592 -0.013344 1.52099 14.69188 0.27368 0.036145 -0.037592 -0.013344 3.06927 1.74846 0.30070 0.070935 -0.022002 -0.006317 3.06927 14.30714 0.30070 0.070935 0.022002 -0.006317 7.95860 1.87508 4.02290 -0.015822 0.050655 0.010728 7.95860 14.18052 4.02290 -0.015822 -0.050655 0.010728 7.70722 3.06530 3.03907 -0.051327 0.002591 -0.014502 7.70722 12.99030 3.03907 -0.051327 -0.002591 -0.014502 5.49031 0.00000 5.38575 0.020657 0.000000 -0.080867 4.11879 0.00000 6.14789 -0.048067 0.000000 -0.012297 ----------------------------------------------------------------------------------- total drift: 0.105240 0.000000 -0.147893 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8783786998 eV energy without entropy= -676.8783786998 energy(sigma->0) = -676.87837870 d Force = 0.3945385E-02[ 0.366E-02, 0.423E-02] d Energy = 0.4042207E-02-0.968E-04 d Force = 0.4875088E+01[ 0.488E+01, 0.487E+01] d Ewald = 0.4875088E+01-0.435E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004042 1 .order -0.003945 -0.004229 -0.003662 (g-gl).g = 0.463E-01 g.g = 0.412E-01 gl.gl = 0.216E-01 g(Force) = 0.412E-01 g(Stress)= 0.000E+00 ortho = 0.430E-03 gamma = 2.14498 trial = 0.10032 opt step = 0.40129 (harmonic = 0.74833) maximal distance =0.01866971 next E = -676.890108 (d E = -0.01577) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2557454E-02 (-0.5696896E+00) number of electron 559.9999946 magnetization augmentation part 34.7307224 magnetization free energy = -0.667647715073E+03 energy without entropy= -0.667647715073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1193592E-01 (-0.1382414E-01) number of electron 559.9999946 magnetization augmentation part 34.7355941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 0.8595 free energy = -0.667659650993E+03 energy without entropy= -0.667659650993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7232453E-03 (-0.2822357E-03) number of electron 559.9999946 magnetization augmentation part 34.7333082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 1.0482 1.7737 free energy = -0.667658927748E+03 energy without entropy= -0.667658927748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1749276E-03 (-0.2668264E-03) number of electron 559.9999946 magnetization augmentation part 34.7307904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 2.1347 0.9346 0.9346 free energy = -0.667658752820E+03 energy without entropy= -0.667658752820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4921785E-05 (-0.4183895E-04) number of electron 559.9999946 magnetization augmentation part 34.7307904 magnetization free energy = -0.667658747898E+03 energy without entropy= -0.667658747898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9425 2 -38.5043 3 -38.8114 4 -38.8114 5 -37.8702 6 -39.4688 7 -38.6567 8 -38.6567 9 -43.2889 10 -43.2889 11 -43.6964 12 -43.6964 13 -43.9747 14 -43.9115 15 -43.4252 16 -43.4252 17 -98.1078 18 -98.1078 19 -97.8710 20 -97.8710 21 -99.1826 22 -99.1826 23 -98.7688 24 -98.7688 25 -97.3339 26 -96.8165 27 -96.6779 28 -96.6779 29 -98.1690 30 -97.5906 31 -96.3855 32 -96.3855 33 -77.8624 34 -77.8624 35 -77.7051 36 -77.7051 37 -77.7538 38 -77.7538 39 -77.5178 40 -77.5178 41 -77.3835 42 -77.3835 43 -77.3675 44 -77.3675 45 -77.9450 46 -77.9450 47 -77.4238 48 -77.4238 49 -77.4470 50 -79.9753 51 -78.7646 52 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-.353E-12 0.568E-13 0.426E+02 0.000E+00 -.740E+02 0.466E-01 0.472E-11 0.415E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.04318 8.02780 3.89288 -0.010845 0.000000 -0.036380 4.47122 8.02780 6.43671 -0.000561 0.000000 -0.023858 5.43140 13.30836 6.31280 0.007296 0.004799 0.017657 5.43140 2.74724 6.31280 0.007296 -0.004799 0.017657 1.48353 0.00000 8.24525 0.020667 0.000000 0.018881 2.94107 0.00000 3.40969 -0.004489 0.000000 -0.013292 3.06843 4.78105 4.47860 0.015050 0.004846 0.000064 3.06843 11.27455 4.47860 0.015050 -0.004846 0.000064 8.81493 11.87036 5.26616 -0.018631 0.016256 0.009073 8.81493 4.18524 5.26616 -0.018631 -0.016256 0.009073 1.94932 3.51258 1.53417 -0.011483 0.011154 -0.016390 1.94932 12.54302 1.53417 -0.011483 -0.011154 -0.016390 1.25112 8.02780 1.37142 0.064922 0.000000 0.035021 5.93484 0.00000 1.53182 0.001375 0.000000 -0.002674 6.55036 11.82329 9.22353 -0.001646 0.006519 0.002692 6.55036 4.23231 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5.37876 0.005970 0.000000 -0.055560 4.11691 0.00000 6.14199 -0.044304 0.000000 -0.017273 ----------------------------------------------------------------------------------- total drift: 0.212126 0.000000 -0.165385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8868504430 eV energy without entropy= -676.8868504430 energy(sigma->0) = -676.88685044 d Force = 0.8567195E-02[ 0.615E-02, 0.110E-01] d Energy = 0.8471743E-02 0.955E-04 d Force = 0.1470348E+02[ 0.148E+02, 0.146E+02] d Ewald = 0.1470352E+02-0.375E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4310855E-01 (-0.2290821E+01) number of electron 559.9999932 magnetization augmentation part 34.7226583 magnetization free energy = -0.667615644266E+03 energy without entropy= -0.667615644266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5125438E-01 (-0.5866562E-01) number of electron 559.9999932 magnetization augmentation part 34.7333827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8376 0.8376 free energy = -0.667666898643E+03 energy without entropy= -0.667666898643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3228054E-02 (-0.1162419E-02) number of electron 559.9999932 magnetization augmentation part 34.7274115 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 1.0438 1.7392 free energy = -0.667663670590E+03 energy without entropy= -0.667663670590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8345817E-03 (-0.1146536E-02) number of electron 559.9999932 magnetization augmentation part 34.7214601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3187 2.0743 0.9410 0.9410 free energy = -0.667662836008E+03 energy without entropy= -0.667662836008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4057955E-04 (-0.1763653E-03) number of electron 559.9999932 magnetization augmentation part 34.7231828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.4291 1.0156 1.0156 0.8283 free energy = -0.667662795428E+03 energy without entropy= -0.667662795428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2954087E-04 (-0.4079374E-04) number of electron 559.9999932 magnetization augmentation part 34.7231828 magnetization free energy = -0.667662824969E+03 energy without entropy= -0.667662824969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9199 2 -38.4992 3 -38.7996 4 -38.7996 5 -37.8841 6 -39.4578 7 -38.6461 8 -38.6461 9 -43.2654 10 -43.2654 11 -43.6816 12 -43.6816 13 -43.9594 14 -43.9201 15 -43.4329 16 -43.4329 17 -98.1080 18 -98.1080 19 -97.8805 20 -97.8805 21 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14.68111 0.25855 0.050839 -0.173892 -0.061491 3.08287 1.75795 0.30035 -0.007054 0.089245 -0.047715 3.08287 14.29765 0.30035 -0.007054 -0.089245 -0.047715 7.96670 1.87805 4.02661 -0.034705 -0.048238 0.048602 7.96670 14.17755 4.02661 -0.034705 0.048238 0.048602 7.70913 3.05995 3.04314 -0.040753 0.039450 -0.038774 7.70913 12.99565 3.04314 -0.040753 -0.039450 -0.038774 5.48767 0.00000 5.36478 -0.020907 0.000000 -0.013328 4.11316 0.00000 6.13018 -0.039461 0.000000 -0.029074 ----------------------------------------------------------------------------------- total drift: 0.194202 0.000000 -0.103489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8906746766 eV energy without entropy= -676.8906746766 energy(sigma->0) = -676.89067468 d Force = 0.2690011E-02[-0.692E-02, 0.123E-01] d Energy = 0.3824234E-02-0.113E-02 d Force = 0.2975735E+02[ 0.300E+02, 0.295E+02] d Ewald = 0.2975768E+02-0.335E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4886560E-02 (-0.2967705E+00) number of electron 559.9999939 magnetization augmentation part 34.7281301 magnetization free energy = -0.667657908869E+03 energy without entropy= -0.667657908869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6108701E-02 (-0.6882068E-02) number of electron 559.9999939 magnetization augmentation part 34.7254513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8509 0.8509 free energy = -0.667664017570E+03 energy without entropy= -0.667664017570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3452069E-03 (-0.1269256E-03) number of electron 559.9999939 magnetization augmentation part 34.7262538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 1.0530 1.7913 free energy = -0.667663672363E+03 energy without entropy= -0.667663672363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5596000E-04 (-0.1371870E-03) number of electron 559.9999939 magnetization augmentation part 34.7277188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3229 2.0934 0.9377 0.9377 free energy = -0.667663616403E+03 energy without entropy= -0.667663616403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9459713E-05 (-0.2155206E-04) number of electron 559.9999939 magnetization augmentation part 34.7277188 magnetization free energy = -0.667663625863E+03 energy without entropy= -0.667663625863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9207 2 -38.4985 3 -38.8018 4 -38.8018 5 -37.8822 6 -39.4600 7 -38.6468 8 -38.6468 9 -43.2702 10 -43.2702 11 -43.6834 12 -43.6834 13 -43.9578 14 -43.9157 15 -43.4320 16 -43.4320 17 -98.1088 18 -98.1088 19 -97.8772 20 -97.8772 21 -99.1644 22 -99.1644 23 -98.7651 24 -98.7651 25 -97.3284 26 -96.8052 27 -96.6747 28 -96.6747 29 -98.1575 30 -97.5859 31 -96.3725 32 -96.3725 33 -77.8612 34 -77.8612 35 -77.7073 36 -77.7073 37 -77.7584 38 -77.7584 39 -77.5292 40 -77.5292 41 -77.3986 42 -77.3986 43 -77.3826 44 -77.3826 45 -77.9285 46 -77.9285 47 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-0.032866 5.48831 0.00000 5.36981 -0.010629 0.000000 -0.029583 4.11451 0.00000 6.13443 -0.041354 0.000000 -0.025928 ----------------------------------------------------------------------------------- total drift: 0.110849 0.000000 -0.135581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8915798849 eV energy without entropy= -676.8915798849 energy(sigma->0) = -676.89157988 d Force = 0.1019703E-02[-0.451E-03, 0.249E-02] d Energy = 0.9052084E-03 0.114E-03 d Force =-0.1076647E+02[-0.107E+02,-0.108E+02] d Ewald =-0.1076649E+02 0.160E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4722506E-02 (-0.2694131E+00) number of electron 559.9999931 magnetization augmentation part 34.7269673 magnetization free energy = -0.667668338910E+03 energy without entropy= -0.667668338910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5776816E-02 (-0.6498181E-02) number of electron 559.9999931 magnetization augmentation part 34.7283408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 free energy = -0.667674115726E+03 energy without entropy= -0.667674115726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4366553E-03 (-0.1317377E-03) number of electron 559.9999931 magnetization augmentation part 34.7275991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 1.0452 1.9122 free energy = -0.667673679070E+03 energy without entropy= -0.667673679070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1044904E-03 (-0.1071401E-03) number of electron 559.9999931 magnetization augmentation part 34.7268550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 2.2091 0.9847 0.9847 free energy = -0.667673574580E+03 energy without entropy= -0.667673574580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7159506E-05 (-0.1814789E-04) number of electron 559.9999931 magnetization augmentation part 34.7268550 magnetization free energy = -0.667673581740E+03 energy without entropy= -0.667673581740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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0.00000 vdW -9.61744 -9.69019 -8.44034 0.00000 -0.00000 0.47613 ------------------------------------------------------------------------------------- Total -5.38136 3.19214 -3.38854 0.00000 0.00000 -1.16773 in kB -2.43161 1.44240 -1.53114 0.00000 0.00000 -0.52765 external pressure = -0.84 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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-0.013616 1.72891 2.33652 4.11060 0.015324 -0.026957 0.005985 1.72891 13.71908 4.11060 0.015324 0.026957 0.005985 0.37336 2.47748 3.24583 0.021326 0.010673 -0.011945 0.37336 13.57812 3.24583 0.021326 -0.010673 -0.011945 4.40859 5.66038 0.85014 0.042960 0.026412 -0.019715 4.40859 10.39522 0.85014 0.042960 -0.026412 -0.019715 5.52944 6.67922 0.73159 -0.029276 -0.009176 0.046979 5.52944 9.37638 0.73159 -0.029276 0.009176 0.046979 1.54150 1.37550 0.25842 0.001218 0.094419 -0.047134 1.54150 14.68010 0.25842 0.001218 -0.094419 -0.047134 3.08269 1.75831 0.30003 0.010458 0.064250 -0.042862 3.08269 14.29729 0.30003 0.010458 -0.064250 -0.042862 7.96628 1.87777 4.02688 -0.032717 -0.036676 0.042015 7.96628 14.17783 4.02688 -0.032717 0.036676 0.042015 7.70872 3.06033 3.04277 -0.037209 0.030807 -0.027020 7.70872 12.99527 3.04277 -0.037209 -0.030807 -0.027020 5.48763 0.00000 5.36494 -0.023927 0.000000 0.001377 4.11292 0.00000 6.13031 -0.004584 0.000000 -0.020899 ----------------------------------------------------------------------------------- total drift: 0.199154 0.000000 -0.077459 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9013348201 eV energy without entropy= -676.9013348201 energy(sigma->0) = -676.90133482 d Force = 0.9738528E-02[ 0.717E-02, 0.123E-01] d Energy = 0.9754935E-02-0.164E-04 d Force = 0.5273714E+01[ 0.529E+01, 0.526E+01] d Ewald = 0.5273726E+01-0.128E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009755 1 .order -0.009739 -0.012308 -0.007169 (g-gl).g = 0.456E-01 g.g = 0.662E-01 gl.gl = 0.412E-01 g(Force) = 0.662E-01 g(Stress)= 0.000E+00 ortho = 0.208E-02 gamma = 1.10629 trial = 0.17962 opt step = 0.43015 (harmonic = 0.43015) maximal distance =0.02353689 next E = -676.906318 (d E = -0.01474) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4721713E-02 (-0.5236651E+00) number of electron 559.9999930 magnetization augmentation part 34.7271179 magnetization free energy = -0.667668852867E+03 energy without entropy= -0.667668852867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1156211E-01 (-0.1300719E-01) number of electron 559.9999930 magnetization augmentation part 34.7293195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.667680414976E+03 energy without entropy= -0.667680414976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8293685E-03 (-0.2638890E-03) number of electron 559.9999930 magnetization augmentation part 34.7280689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 1.0371 1.9148 free energy = -0.667679585608E+03 energy without entropy= -0.667679585608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1847959E-03 (-0.2026048E-03) number of electron 559.9999930 magnetization augmentation part 34.7270137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4057 2.2208 0.9982 0.9982 free energy = -0.667679400812E+03 energy without entropy= -0.667679400812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1173060E-04 (-0.3535486E-04) number of electron 559.9999930 magnetization augmentation part 34.7270137 magnetization free energy = -0.667679412542E+03 energy without entropy= -0.667679412542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9085 2 -38.4916 3 -38.8063 4 -38.8063 5 -37.8830 6 -39.4593 7 -38.6490 8 -38.6490 9 -43.2686 10 -43.2686 11 -43.6965 12 -43.6965 13 -43.9554 14 -43.9336 15 -43.4494 16 -43.4494 17 -98.1060 18 -98.1060 19 -97.8719 20 -97.8719 21 -99.1615 22 -99.1615 23 -98.7742 24 -98.7742 25 -97.3111 26 -96.7844 27 -96.6786 28 -96.6786 29 -98.1460 30 -97.5798 31 -96.3665 32 -96.3665 33 -77.9117 34 -77.9117 35 -77.6999 36 -77.6999 37 -77.7642 38 -77.7642 39 -77.5120 40 -77.5120 41 -77.3751 42 -77.3751 43 -77.3352 44 -77.3352 45 -77.9421 46 -77.9421 47 -77.4317 48 -77.4317 49 -77.5020 50 -79.9494 51 -78.7656 52 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XC(G=0): -4.2217 alpha+bet : -3.3226 Fermi energy: -3.2058273613 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1814 2.00000 2 -31.6316 2.00000 3 -31.5366 2.00000 4 -31.5359 2.00000 5 -31.4053 2.00000 6 -31.4052 2.00000 7 -31.2175 2.00000 8 -30.6129 2.00000 9 -27.6148 2.00000 10 -27.6042 2.00000 11 -27.1039 2.00000 12 -27.0967 2.00000 13 -26.5105 2.00000 14 -26.5103 2.00000 15 -26.2172 2.00000 16 -26.2171 2.00000 17 -24.5478 2.00000 18 -24.5213 2.00000 19 -24.2633 2.00000 20 -24.2596 2.00000 21 -24.1114 2.00000 22 -24.0922 2.00000 23 -23.7357 2.00000 24 -23.7319 2.00000 25 -23.6682 2.00000 26 -23.5736 2.00000 27 -23.5677 2.00000 28 -23.5038 2.00000 29 -23.4676 2.00000 30 -23.4537 2.00000 31 -23.4355 2.00000 32 -23.3963 2.00000 33 -23.3820 2.00000 34 -23.3059 2.00000 35 -23.3022 2.00000 36 -23.2267 2.00000 37 -23.1180 2.00000 38 -23.1167 2.00000 39 -23.0617 2.00000 40 -23.0588 2.00000 41 -22.9099 2.00000 42 -22.8917 2.00000 43 -22.8701 2.00000 44 -22.8131 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0.738E-13 0.384E-11 0.409E+02 0.000E+00 -.712E+02 0.652E-01 0.929E-13 -.794E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.04941 8.02780 3.89064 -0.017654 0.000000 -0.045163 4.46779 8.02780 6.42516 0.005336 0.000000 -0.022430 5.42790 13.30961 6.31769 0.015173 0.011015 0.006935 5.42790 2.74599 6.31769 0.015173 -0.011015 0.006935 1.48478 0.00000 8.24918 0.017764 0.000000 -0.000440 2.93854 0.00000 3.40352 0.005954 0.000000 -0.008064 3.07217 4.78230 4.47764 0.015177 0.007237 -0.010200 3.07217 11.27330 4.47764 0.015177 -0.007237 -0.010200 8.81528 11.87521 5.27107 -0.004934 -0.003235 -0.007053 8.81528 4.18039 5.27107 -0.004934 0.003235 -0.007053 1.95497 3.51163 1.53027 -0.041712 0.082858 0.020928 1.95497 12.54397 1.53027 -0.041712 -0.082858 0.020928 1.24984 8.02780 1.37673 0.060575 0.000000 -0.007052 5.94551 0.00000 1.52846 -0.058417 0.000000 0.093836 6.54713 11.81861 9.22904 0.050480 0.004593 -0.023658 6.54713 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0.000000 0.042566 4.11069 0.00000 6.12456 0.045987 0.000000 -0.014790 ----------------------------------------------------------------------------------- total drift: 0.134309 0.000000 -0.068912 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9068427664 eV energy without entropy= -676.9068427664 energy(sigma->0) = -676.90684277 d Force = 0.5498735E-02[ 0.999E-03, 0.100E-01] d Energy = 0.5507946E-02-0.921E-05 d Force = 0.7405096E+01[ 0.743E+01, 0.738E+01] d Ewald = 0.7405134E+01-0.384E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4787447E-02 (-0.1765165E+00) number of electron 559.9999937 magnetization augmentation part 34.7339190 magnetization free energy = -0.667684188259E+03 energy without entropy= -0.667684188259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3786432E-02 (-0.4274692E-02) number of electron 559.9999937 magnetization augmentation part 34.7323641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 0.9346 free energy = -0.667687974690E+03 energy without entropy= -0.667687974690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2436277E-03 (-0.9200726E-04) number of electron 559.9999937 magnetization augmentation part 34.7326829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 1.0240 1.9698 free energy = -0.667687731062E+03 energy without entropy= -0.667687731062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2631266E-04 (-0.6621655E-04) number of electron 559.9999937 magnetization augmentation part 34.7326829 magnetization free energy = -0.667687704750E+03 energy without entropy= -0.667687704750E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9058 2 -38.4879 3 -38.8084 4 -38.8084 5 -37.8858 6 -39.4591 7 -38.6506 8 -38.6506 9 -43.2663 10 -43.2663 11 -43.6984 12 -43.6984 13 -43.9639 14 -43.9339 15 -43.4482 16 -43.4482 17 -98.1050 18 -98.1050 19 -97.8633 20 -97.8633 21 -99.1616 22 -99.1616 23 -98.7728 24 -98.7728 25 -97.3089 26 -96.7827 27 -96.6805 28 -96.6805 29 -98.1468 30 -97.5732 31 -96.3673 32 -96.3673 33 -77.9100 34 -77.9100 35 -77.6988 36 -77.6988 37 -77.7566 38 -77.7566 39 -77.5136 40 -77.5136 41 -77.3594 42 -77.3594 43 -77.3357 44 -77.3357 45 -77.9493 46 -77.9493 47 -77.4312 48 -77.4312 49 -77.5046 50 -79.9493 51 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-.142E-12 -.610E-12 0.252E-11 0.404E+02 0.000E+00 -.714E+02 0.636E-01 -.406E-11 0.118E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05026 8.02780 3.88962 -0.017384 0.000000 -0.041441 4.46728 8.02780 6.42283 0.000753 0.000000 -0.016898 5.42749 13.30995 6.31868 0.015199 0.008999 0.008126 5.42749 2.74565 6.31868 0.015199 -0.008999 0.008126 1.48526 0.00000 8.24988 0.017121 0.000000 -0.000519 2.93817 0.00000 3.40231 0.002785 0.000000 -0.010426 3.07303 4.78262 4.47733 0.014146 0.006427 -0.007210 3.07303 11.27298 4.47733 0.014146 -0.006427 -0.007210 8.81526 11.87606 5.27185 -0.001458 -0.009529 -0.013155 8.81526 4.17954 5.27185 -0.001458 0.009529 -0.013155 1.95544 3.51253 1.52984 -0.034963 0.076698 0.019463 1.95544 12.54307 1.52984 -0.034963 -0.076698 0.019463 1.25049 8.02780 1.37761 0.056582 0.000000 -0.018306 5.94660 0.00000 1.52903 -0.053400 0.000000 0.083948 6.54719 11.81789 9.22969 0.056232 0.009464 -0.026636 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0.000000 -0.043411 5.79075 0.00000 9.40645 0.013311 0.000000 0.000301 4.41571 0.00000 10.12852 -0.023329 0.000000 -0.016040 1.73370 2.34005 4.10806 0.009234 -0.037611 -0.002028 1.73370 13.71555 4.10806 0.009234 0.037611 -0.002028 0.37757 2.47484 3.24443 -0.005096 0.013470 -0.013108 0.37757 13.58076 3.24443 -0.005096 -0.013470 -0.013108 4.40106 5.65427 0.84396 0.041621 0.005706 0.002412 4.40106 10.40133 0.84396 0.041621 -0.005706 0.002412 5.51982 6.67836 0.75291 -0.064848 -0.022158 0.033477 5.51982 9.37724 0.75291 -0.064848 0.022158 0.033477 1.55139 1.38354 0.24983 -0.086277 -0.018837 -0.036295 1.55139 14.67206 0.24983 -0.086277 0.018837 -0.036295 3.08943 1.76472 0.29860 0.067412 0.029251 -0.034446 3.08943 14.29088 0.29860 0.067412 -0.029251 -0.034446 7.96917 1.87813 4.02989 -0.027296 -0.029620 0.037438 7.96917 14.17747 4.02989 -0.027296 0.029620 0.037438 7.70852 3.05871 3.04388 -0.019116 0.025181 -0.006060 7.70852 12.99689 3.04388 -0.019116 -0.025181 -0.006060 5.48574 0.00000 5.35494 -0.032095 0.000000 0.027141 4.11000 0.00000 6.12129 0.039142 0.000000 -0.013450 ----------------------------------------------------------------------------------- total drift: 0.175009 0.000000 -0.225287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9146259305 eV energy without entropy= -676.9146259305 energy(sigma->0) = -676.91462593 d Force = 0.7464608E-02[ 0.539E-02, 0.953E-02] d Energy = 0.7783164E-02-0.319E-03 d Force =-0.1137144E+01[-0.113E+01,-0.115E+01] d Ewald =-0.1137146E+01 0.190E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007783 1 .order -0.007465 -0.009534 -0.005395 (g-gl).g = 0.391E-01 g.g = 0.391E-01 gl.gl = 0.662E-01 g(Force) = 0.391E-01 g(Stress)= 0.000E+00 ortho = 0.399E-02 gamma = 0.58996 trial = 0.22973 opt step = 0.52914 (harmonic = 0.52914) maximal distance =0.01755041 next E = -676.917823 (d E = -0.01098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2195858E-03 (-0.3007103E+00) number of electron 559.9999950 magnetization augmentation part 34.7413077 magnetization free energy = -0.667687950648E+03 energy without entropy= -0.667687950648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6408877E-02 (-0.7284849E-02) number of electron 559.9999950 magnetization augmentation part 34.7391636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 0.9374 free energy = -0.667694359525E+03 energy without entropy= -0.667694359525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4398371E-03 (-0.1611974E-03) number of electron 559.9999950 magnetization augmentation part 34.7395378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 1.0197 1.9792 free energy = -0.667693919688E+03 energy without entropy= -0.667693919688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6439258E-04 (-0.1208771E-03) number of electron 559.9999950 magnetization augmentation part 34.7407406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 2.1895 0.9750 0.9750 free energy = -0.667693855296E+03 energy without entropy= -0.667693855296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5031936E-05 (-0.2131025E-04) number of electron 559.9999950 magnetization augmentation part 34.7407406 magnetization free energy = -0.667693860328E+03 energy without entropy= -0.667693860328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9042 2 -38.4827 3 -38.8110 4 -38.8110 5 -37.8908 6 -39.4579 7 -38.6531 8 -38.6531 9 -43.2639 10 -43.2639 11 -43.6998 12 -43.6998 13 -43.9788 14 -43.9320 15 -43.4449 16 -43.4449 17 -98.1046 18 -98.1046 19 -97.8547 20 -97.8547 21 -99.1646 22 -99.1646 23 -98.7720 24 -98.7720 25 -97.3065 26 -96.7798 27 -96.6834 28 -96.6834 29 -98.1479 30 -97.5623 31 -96.3690 32 -96.3690 33 -77.9109 34 -77.9109 35 -77.6973 36 -77.6973 37 -77.7484 38 -77.7484 39 -77.5118 40 -77.5118 41 -77.3374 42 -77.3374 43 -77.3317 44 -77.3317 45 -77.9597 46 -77.9597 47 -77.4222 48 -77.4222 49 -77.5247 50 -79.9497 51 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0.712E+02 -.796E-12 -.241E-12 0.163E-12 0.398E+02 0.000E+00 -.713E+02 0.435E-01 -.200E-11 -.222E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05137 8.02780 3.88830 -0.020561 0.000000 -0.033349 4.46662 8.02780 6.41978 0.003221 0.000000 -0.008453 5.42696 13.31040 6.31996 0.015427 0.006415 0.008998 5.42696 2.74520 6.31996 0.015427 -0.006415 0.008998 1.48588 0.00000 8.25080 0.015087 0.000000 -0.002550 2.93769 0.00000 3.40074 -0.000161 0.000000 -0.016648 3.07416 4.78304 4.47693 0.011344 0.006176 -0.003763 3.07416 11.27256 4.47693 0.011344 -0.006176 -0.003763 8.81522 11.87716 5.27286 0.004242 -0.016998 -0.022254 8.81522 4.17844 5.27286 0.004242 0.016998 -0.022254 1.95605 3.51371 1.52926 -0.024772 0.064204 0.017491 1.95605 12.54189 1.52926 -0.024772 -0.064204 0.017491 1.25133 8.02780 1.37877 0.052975 0.000000 -0.032035 5.94803 0.00000 1.52976 -0.042855 0.000000 0.069956 6.54726 11.81694 9.23053 0.061884 0.015713 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0.00000 5.35076 -0.021755 0.000000 0.004167 4.10909 0.00000 6.11702 0.029390 0.000000 -0.016041 ----------------------------------------------------------------------------------- total drift: 0.163721 0.000000 -0.156581 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9200927438 eV energy without entropy= -676.9200927438 energy(sigma->0) = -676.92009274 d Force = 0.5038212E-02[ 0.304E-02, 0.703E-02] d Energy = 0.5466813E-02-0.429E-03 d Force =-0.1455196E+01[-0.144E+01,-0.147E+01] d Ewald =-0.1455201E+01 0.554E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2623339E-01 (-0.1198226E+01) number of electron 559.9999969 magnetization augmentation part 34.7564948 magnetization free energy = -0.667667621902E+03 energy without entropy= -0.667667621902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2609484E-01 (-0.2948234E-01) number of electron 559.9999969 magnetization augmentation part 34.7531305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 0.9274 free energy = -0.667693716743E+03 energy without entropy= -0.667693716743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1869403E-02 (-0.6566373E-03) number of electron 559.9999969 magnetization augmentation part 34.7529074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 1.0174 1.9501 free energy = -0.667691847340E+03 energy without entropy= -0.667691847340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3769042E-03 (-0.4609150E-03) number of electron 559.9999969 magnetization augmentation part 34.7551390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 2.1887 0.9894 0.9894 free energy = -0.667691470436E+03 energy without entropy= -0.667691470436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1574470E-04 (-0.8105378E-04) number of electron 559.9999969 magnetization augmentation part 34.7551390 magnetization free energy = -0.667691486180E+03 energy without entropy= -0.667691486180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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0.00000 0.00000 vdW -9.60945 -9.69412 -8.39811 0.00000 -0.00000 0.47533 ------------------------------------------------------------------------------------- Total -3.80293 3.74841 -0.63399 0.00000 0.00000 -0.89552 in kB -1.71839 1.69375 -0.28647 0.00000 0.00000 -0.40465 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.015244 1.74060 2.34394 4.10449 0.001321 -0.051092 -0.005845 1.74060 13.71166 4.10449 0.001321 0.051092 -0.005845 0.38312 2.47156 3.24210 0.007660 0.016280 -0.015391 0.38312 13.58404 3.24210 0.007660 -0.016280 -0.015391 4.39195 5.64609 0.83548 0.040029 0.004976 0.003274 4.39195 10.40951 0.83548 0.040029 -0.004976 0.003274 5.50386 6.67626 0.78271 0.046827 0.013710 0.086898 5.50386 9.37934 0.78271 0.046827 -0.013710 0.086898 1.56322 1.39539 0.23682 -0.182253 -0.209983 -0.012950 1.56322 14.66021 0.23682 -0.182253 0.209983 -0.012950 3.09891 1.77542 0.29523 0.307309 -0.120809 0.023801 3.09891 14.28018 0.29523 0.307309 0.120809 0.023801 7.97214 1.87710 4.03533 0.005110 0.062169 -0.002468 7.97214 14.17850 4.03533 0.005110 -0.062169 -0.002468 7.70745 3.05736 3.04487 0.017798 0.003559 0.036251 7.70745 12.99824 3.04487 0.017798 -0.003559 0.036251 5.48201 0.00000 5.34241 0.000207 0.000000 -0.040628 4.10728 0.00000 6.10849 0.011968 0.000000 -0.016788 ----------------------------------------------------------------------------------- total drift: 0.140060 0.000000 -0.197820 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9162407735 eV energy without entropy= -676.9162407735 energy(sigma->0) = -676.91624077 d Force =-0.4016702E-02[-0.141E-01, 0.609E-02] d Energy =-0.3851970E-02-0.165E-03 d Force =-0.2818909E+01[-0.276E+01,-0.288E+01] d Ewald =-0.2818921E+01 0.116E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7168225E-02 (-0.5871316E+00) number of electron 559.9999957 magnetization augmentation part 34.7431817 magnetization free energy = -0.667684302211E+03 energy without entropy= -0.667684302211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1198133E-01 (-0.1349493E-01) number of electron 559.9999957 magnetization augmentation part 34.7467316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9125 0.9125 free energy = -0.667696283540E+03 energy without entropy= -0.667696283540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8239065E-03 (-0.2765415E-03) number of electron 559.9999957 magnetization augmentation part 34.7449755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 1.0360 1.9965 free energy = -0.667695459634E+03 energy without entropy= -0.667695459634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1570694E-03 (-0.2357326E-03) number of electron 559.9999957 magnetization augmentation part 34.7429218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.1979 0.9547 0.9547 free energy = -0.667695302565E+03 energy without entropy= -0.667695302565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1410010E-04 (-0.4080359E-04) number of electron 559.9999957 magnetization augmentation part 34.7429218 magnetization free energy = -0.667695316665E+03 energy without entropy= -0.667695316665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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6.67724 0.76883 -0.002376 -0.002139 0.064262 5.51130 9.37836 0.76883 -0.002376 0.002139 0.064262 1.55771 1.38987 0.24288 -0.138295 -0.122543 -0.023476 1.55771 14.66573 0.24288 -0.138295 0.122543 -0.023476 3.09449 1.77044 0.29680 0.192216 -0.049228 -0.005082 3.09449 14.28516 0.29680 0.192216 0.049228 -0.005082 7.97076 1.87758 4.03279 -0.009645 0.018947 0.015930 7.97076 14.17802 4.03279 -0.009645 -0.018947 0.015930 7.70795 3.05799 3.04441 0.000799 0.013443 0.015964 7.70795 12.99761 3.04441 0.000799 -0.013443 0.015964 5.48375 0.00000 5.34825 -0.014558 0.000000 -0.011734 4.10855 0.00000 6.11445 0.021965 0.000000 -0.017405 ----------------------------------------------------------------------------------- total drift: 0.124794 0.000000 -0.186064 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9211187837 eV energy without entropy= -676.9211187837 energy(sigma->0) = -676.92111878 d Force = 0.4742936E-02[-0.382E-03, 0.987E-02] d Energy = 0.4878010E-02-0.135E-03 d Force = 0.1956787E+01[ 0.199E+01, 0.193E+01] d Ewald = 0.1956790E+01-0.252E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4718921E-02 (-0.1714117E+00) number of electron 559.9999965 magnetization augmentation part 34.7458921 magnetization free energy = -0.667700021486E+03 energy without entropy= -0.667700021486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3565181E-02 (-0.4010349E-02) number of electron 559.9999965 magnetization augmentation part 34.7458868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 0.9049 free energy = -0.667703586667E+03 energy without entropy= -0.667703586667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2498972E-03 (-0.7633976E-04) number of electron 559.9999965 magnetization augmentation part 34.7457588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 1.0496 1.8297 free energy = -0.667703336770E+03 energy without entropy= -0.667703336770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6079023E-04 (-0.6503774E-04) number of electron 559.9999965 magnetization augmentation part 34.7457588 magnetization free energy = -0.667703275980E+03 energy without entropy= -0.667703275980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.9027 2 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5.50748 6.67673 0.77638 0.006068 0.004284 0.063209 5.50748 9.37887 0.77638 0.006068 -0.004284 0.063209 1.55952 1.39180 0.23962 -0.113901 -0.110658 -0.024600 1.55952 14.66380 0.23962 -0.113901 0.110658 -0.024600 3.09814 1.77262 0.29597 0.174151 -0.052550 -0.003366 3.09814 14.28298 0.29597 0.174151 0.052550 -0.003366 7.97139 1.87747 4.03420 -0.011023 0.022133 0.010103 7.97139 14.17813 4.03420 -0.011023 -0.022133 0.010103 7.70770 3.05777 3.04476 0.001748 0.007534 0.018316 7.70770 12.99783 3.04476 0.001748 -0.007534 0.018316 5.48276 0.00000 5.34518 -0.009362 0.000000 -0.016655 4.10806 0.00000 6.11128 0.001558 0.000000 -0.017350 ----------------------------------------------------------------------------------- total drift: 0.088717 0.000000 -0.215177 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9286377254 eV energy without entropy= -676.9286377254 energy(sigma->0) = -676.92863773 d Force = 0.7131388E-02[ 0.595E-02, 0.831E-02] d Energy = 0.7518942E-02-0.388E-03 d Force = 0.2155963E+01[ 0.217E+01, 0.215E+01] d Ewald = 0.2155967E+01-0.337E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007519 1 .order -0.007131 -0.008314 -0.005948 (g-gl).g = 0.556E-01 g.g = 0.540E-01 gl.gl = 0.391E-01 g(Force) = 0.540E-01 g(Stress)= 0.000E+00 ortho = 0.914E-03 gamma = 1.41894 trial = 0.15047 opt step = 0.52877 (harmonic = 0.52877) maximal distance =0.02652447 next E = -676.935728 (d E = -0.01461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9295769E-02 (-0.1083151E+01) number of electron 559.9999984 magnetization augmentation part 34.7505112 magnetization free energy = -0.667694041001E+03 energy without entropy= -0.667694041001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2366016E-01 (-0.2669583E-01) number of electron 559.9999984 magnetization augmentation part 34.7508061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 0.9189 free energy = -0.667717701162E+03 energy without entropy= -0.667717701162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1592544E-02 (-0.5318318E-03) number of electron 559.9999984 magnetization augmentation part 34.7497188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 1.0309 1.8218 free energy = -0.667716108618E+03 energy without entropy= -0.667716108618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3503510E-03 (-0.3972299E-03) number of electron 559.9999984 magnetization augmentation part 34.7495169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.1356 1.0031 1.0031 free energy = -0.667715758267E+03 energy without entropy= -0.667715758267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5104157E-05 (-0.6749975E-04) number of electron 559.9999984 magnetization augmentation part 34.7495169 magnetization free energy = -0.667715763372E+03 energy without entropy= -0.667715763372E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.031230 -0.012669 -0.009776 5.49790 6.67543 0.79535 0.017681 0.017779 0.061432 5.49790 9.38017 0.79535 0.017681 -0.017779 0.061432 1.56406 1.39665 0.23142 -0.054044 -0.082584 -0.029530 1.56406 14.65895 0.23142 -0.054044 0.082584 -0.029530 3.10732 1.77811 0.29386 0.124676 -0.057762 -0.003438 3.10732 14.27749 0.29386 0.124676 0.057762 -0.003438 7.97299 1.87720 4.03774 -0.014230 0.030098 -0.006368 7.97299 14.17840 4.03774 -0.014230 -0.030098 -0.006368 7.70708 3.05720 3.04565 0.004163 -0.007894 0.022702 7.70708 12.99840 3.04565 0.004163 0.007894 0.022702 5.48026 0.00000 5.33748 0.002338 0.000000 -0.037167 4.10684 0.00000 6.10331 -0.055614 0.000000 -0.022853 ----------------------------------------------------------------------------------- total drift: 0.055878 0.000000 -0.110328 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9399309186 eV energy without entropy= -676.9399309186 energy(sigma->0) = -676.93993092 d Force = 0.1097345E-01[ 0.699E-02, 0.150E-01] d Energy = 0.1129319E-01-0.320E-03 d Force = 0.5508713E+01[ 0.557E+01, 0.545E+01] d Ewald = 0.5508743E+01-0.300E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9387961E-01 (-0.4315989E+01) number of electron 560.0000021 magnetization augmentation part 34.7592991 magnetization free energy = -0.667621878653E+03 energy without entropy= -0.667621878653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1005855E+00 (-0.1137513E+00) number of electron 560.0000021 magnetization augmentation part 34.7623932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 0.8964 free energy = -0.667722464156E+03 energy without entropy= -0.667722464156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7233045E-02 (-0.2554885E-02) number of electron 560.0000021 magnetization augmentation part 34.7573326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 1.0178 1.7363 free energy = -0.667715231110E+03 energy without entropy= -0.667715231110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1615788E-02 (-0.1568880E-02) number of electron 560.0000021 magnetization augmentation part 34.7559641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 2.1267 1.0115 1.0115 free energy = -0.667713615322E+03 energy without entropy= -0.667713615322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6452496E-04 (-0.2650691E-03) number of electron 560.0000021 magnetization augmentation part 34.7557248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3317 2.3938 1.0482 1.0482 0.8367 free energy = -0.667713679847E+03 energy without entropy= -0.667713679847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5294954E-04 (-0.3187714E-04) number of electron 560.0000021 magnetization augmentation part 34.7557248 magnetization free energy = -0.667713732797E+03 energy without entropy= -0.667713732797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8934 2 -38.4830 3 -38.7818 4 -38.7818 5 -37.9089 6 -39.4165 7 -38.6386 8 -38.6386 9 -43.2217 10 -43.2217 11 -43.6800 12 -43.6800 13 -43.9742 14 -43.9263 15 -43.4552 16 -43.4552 17 -98.1096 18 -98.1096 19 -97.8355 20 -97.8355 21 -99.1607 22 -99.1607 23 -98.7522 24 -98.7522 25 -97.3079 26 -96.7741 27 -96.6600 28 -96.6600 29 -98.1266 30 -97.5112 31 -96.4057 32 -96.4057 33 -77.8707 34 -77.8707 35 -77.7250 36 -77.7250 37 -77.7714 38 -77.7714 39 -77.5019 40 -77.5019 41 -77.4212 42 -77.4212 43 -77.3229 44 -77.3229 45 -77.9394 46 -77.9394 47 -77.3238 48 -77.3238 49 -77.6558 50 -79.9375 51 -78.7274 52 -78.7274 53 -77.0862 54 -77.0862 55 -78.9506 56 -78.9506 57 -78.8223 58 -78.8223 59 -79.1678 60 -78.5783 61 -78.5783 62 -78.5952 63 -78.5952 64 -78.6912 65 -78.6912 66 -78.8794 67 -78.8794 68 -78.6933 69 -78.6933 70 -78.1928 71 -78.1928 72 -78.8461 73 -78.8461 74 -78.1238 75 -78.1238 76 -79.9120 77 -76.8246 78 -79.2104 79 -79.2104 80 -77.9791 81 -77.9791 82 -79.3900 83 -79.3900 84 -79.5587 85 -79.5587 86 -78.5130 87 -41.6184 88 -41.4951 89 -42.7602 90 -43.8956 91 -41.5212 92 -41.5212 93 -42.0683 94 -42.0683 95 -40.9562 96 -40.9562 97 -41.0317 98 -41.0317 99 -42.5343 100 -42.5343 101 -41.7594 102 -41.7594 103 -42.2784 104 -42.2784 105 -41.5863 106 -41.5863 107 -42.3550 108 -42.6671 109 -42.5268 110 -43.9930 111 -40.8905 112 -40.8009 113 -41.9148 114 -41.9148 115 -42.6264 116 -42.6264 117 -41.7297 118 -41.7297 119 -41.9652 120 -41.9652 121 -42.4531 122 -42.4531 123 -42.9186 124 -42.9186 125 -42.8867 126 -42.8867 127 -42.5007 128 -42.5007 129 -42.4063 130 -42.3582 E-fermi : -3.1868 XC(G=0): -4.2214 alpha+bet : -3.3226 Fermi energy: -3.1867820517 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1393 2.00000 2 -31.6174 2.00000 3 -31.5120 2.00000 4 -31.5112 2.00000 5 -31.3946 2.00000 6 -31.3945 2.00000 7 -31.2088 2.00000 8 -30.6374 2.00000 9 -27.6533 2.00000 10 -27.6431 2.00000 11 -27.1289 2.00000 12 -27.1217 2.00000 13 -26.5239 2.00000 14 -26.5238 2.00000 15 -26.2526 2.00000 16 -26.2521 2.00000 17 -24.4850 2.00000 18 -24.4282 2.00000 19 -24.1990 2.00000 20 -24.1951 2.00000 21 -24.0356 2.00000 22 -24.0181 2.00000 23 -23.7531 2.00000 24 -23.7217 2.00000 25 -23.7161 2.00000 26 -23.5857 2.00000 27 -23.5797 2.00000 28 -23.5185 2.00000 29 -23.5066 2.00000 30 -23.4810 2.00000 31 -23.4563 2.00000 32 -23.3480 2.00000 33 -23.3431 2.00000 34 -23.2563 2.00000 35 -23.2475 2.00000 36 -23.2450 2.00000 37 -23.1221 2.00000 38 -23.1218 2.00000 39 -23.0721 2.00000 40 -23.0713 2.00000 41 -22.9259 2.00000 42 -22.9078 2.00000 43 -22.8668 2.00000 44 -22.8036 2.00000 45 -22.6822 2.00000 46 -22.6308 2.00000 47 -22.5424 2.00000 48 -22.5408 2.00000 49 -22.3824 2.00000 50 -22.3818 2.00000 51 -22.3119 2.00000 52 -22.1650 2.00000 53 -22.1508 2.00000 54 -22.0979 2.00000 55 -22.0965 2.00000 56 -22.0402 2.00000 57 -22.0394 2.00000 58 -21.9438 2.00000 59 -21.9435 2.00000 60 -21.7849 2.00000 61 -21.7821 2.00000 62 -21.4984 2.00000 63 -17.7638 2.00000 64 -17.1765 2.00000 65 -16.9120 2.00000 66 -16.4358 2.00000 67 -16.3806 2.00000 68 -16.3641 2.00000 69 -16.1855 2.00000 70 -16.0422 2.00000 71 -15.6784 2.00000 72 -15.5983 2.00000 73 -15.5805 2.00000 74 -15.1382 2.00000 75 -15.1307 2.00000 76 -15.0976 2.00000 77 -15.0866 2.00000 78 -15.0618 2.00000 79 -15.0597 2.00000 80 -15.0485 2.00000 81 -15.0290 2.00000 82 -15.0030 2.00000 83 -14.9976 2.00000 84 -14.9916 2.00000 85 -14.8985 2.00000 86 -14.8929 2.00000 87 -14.8200 2.00000 88 -14.8188 2.00000 89 -14.7167 2.00000 90 -14.7002 2.00000 91 -14.6949 2.00000 92 -14.2063 2.00000 93 -14.1522 2.00000 94 -14.1443 2.00000 95 -13.3371 2.00000 96 -13.1207 2.00000 97 -13.0431 2.00000 98 -12.8459 2.00000 99 -12.5195 2.00000 100 -12.5042 2.00000 101 -12.2367 2.00000 102 -12.2165 2.00000 103 -12.1447 2.00000 104 -12.0920 2.00000 105 -11.8774 2.00000 106 -11.7938 2.00000 107 -11.7596 2.00000 108 -11.7251 2.00000 109 -11.7220 2.00000 110 -11.6411 2.00000 111 -11.6161 2.00000 112 -11.4618 2.00000 113 -11.4228 2.00000 114 -11.1667 2.00000 115 -11.1606 2.00000 116 -11.1248 2.00000 117 -11.0747 2.00000 118 -11.0287 2.00000 119 -10.9793 2.00000 120 -10.8763 2.00000 121 -10.8014 2.00000 122 -10.6550 2.00000 123 -10.6432 2.00000 124 -10.5321 2.00000 125 -10.5098 2.00000 126 -10.4154 2.00000 127 -10.3562 2.00000 128 -10.2382 2.00000 129 -10.1499 2.00000 130 -10.1107 2.00000 131 -9.9929 2.00000 132 -9.9512 2.00000 133 -9.9324 2.00000 134 -9.8759 2.00000 135 -9.8426 2.00000 136 -9.8384 2.00000 137 -9.8298 2.00000 138 -9.7991 2.00000 139 -9.7306 2.00000 140 -9.7029 2.00000 141 -9.6920 2.00000 142 -9.5911 2.00000 143 -9.5512 2.00000 144 -9.4596 2.00000 145 -9.4498 2.00000 146 -9.3567 2.00000 147 -9.2205 2.00000 148 -9.2007 2.00000 149 -9.1314 2.00000 150 -9.0802 2.00000 151 -9.0619 2.00000 152 -9.0616 2.00000 153 -8.9997 2.00000 154 -8.9138 2.00000 155 -8.9011 2.00000 156 -8.8555 2.00000 157 -8.7694 2.00000 158 -8.7237 2.00000 159 -8.6845 2.00000 160 -8.4927 2.00000 161 -8.4556 2.00000 162 -8.3425 2.00000 163 -8.1882 2.00000 164 -8.1103 2.00000 165 -8.0754 2.00000 166 -7.7825 2.00000 167 -7.6787 2.00000 168 -7.6679 2.00000 169 -7.4981 2.00000 170 -7.4790 2.00000 171 -7.4229 2.00000 172 -7.3631 2.00000 173 -7.3117 2.00000 174 -7.2584 2.00000 175 -7.2304 2.00000 176 -7.2222 2.00000 177 -7.1763 2.00000 178 -7.1597 2.00000 179 -7.1513 2.00000 180 -7.1287 2.00000 181 -7.0608 2.00000 182 -7.0480 2.00000 183 -6.9547 2.00000 184 -6.8868 2.00000 185 -6.8063 2.00000 186 -6.7950 2.00000 187 -6.7778 2.00000 188 -6.7672 2.00000 189 -6.7090 2.00000 190 -6.6864 2.00000 191 -6.5776 2.00000 192 -6.5704 2.00000 193 -6.5330 2.00000 194 -6.5192 2.00000 195 -6.5167 2.00000 196 -6.4938 2.00000 197 -6.4933 2.00000 198 -6.4348 2.00000 199 -6.4171 2.00000 200 -6.4056 2.00000 201 -6.3699 2.00000 202 -6.3613 2.00000 203 -6.3178 2.00000 204 -6.2728 2.00000 205 -6.2490 2.00000 206 -6.1965 2.00000 207 -6.1643 2.00000 208 -6.1034 2.00000 209 -6.0787 2.00000 210 -6.0772 2.00000 211 -6.0597 2.00000 212 -6.0464 2.00000 213 -6.0080 2.00000 214 -5.9988 2.00000 215 -5.9218 2.00000 216 -5.8823 2.00000 217 -5.8572 2.00000 218 -5.7851 2.00000 219 -5.7608 2.00000 220 -5.7257 2.00000 221 -5.7038 2.00000 222 -5.6545 2.00000 223 -5.5983 2.00000 224 -5.5953 2.00000 225 -5.5717 2.00000 226 -5.5451 2.00000 227 -5.4984 2.00000 228 -5.4364 2.00000 229 -5.4252 2.00000 230 -5.4136 2.00000 231 -5.3564 2.00000 232 -5.3360 2.00000 233 -5.2576 2.00000 234 -5.2288 2.00000 235 -5.2247 2.00000 236 -5.1693 2.00000 237 -5.1619 2.00000 238 -5.1293 2.00000 239 -5.1258 2.00000 240 -5.0892 2.00000 241 -5.0808 2.00000 242 -5.0163 2.00000 243 -5.0089 2.00000 244 -4.9376 2.00000 245 -4.8435 2.00000 246 -4.8136 2.00000 247 -4.7690 2.00000 248 -4.7375 2.00000 249 -4.7057 2.00000 250 -4.6735 2.00000 251 -4.6286 2.00000 252 -4.6177 2.00000 253 -4.5959 2.00000 254 -4.5730 2.00000 255 -4.5141 2.00000 256 -4.4629 2.00000 257 -4.4567 2.00000 258 -4.3829 2.00000 259 -4.3366 2.00000 260 -4.3078 2.00000 261 -4.2724 2.00000 262 -4.2288 2.00000 263 -4.2078 2.00000 264 -4.1928 2.00000 265 -4.1908 2.00000 266 -4.1768 2.00000 267 -4.1335 2.00000 268 -4.1330 2.00000 269 -4.1221 2.00000 270 -4.1070 2.00000 271 -4.0952 2.00000 272 -4.0657 2.00000 273 -4.0425 2.00000 274 -4.0181 2.00000 275 -3.8658 2.00000 276 -3.8544 2.00000 277 -3.6939 2.00000 278 -3.6605 2.00000 279 -3.6372 2.00000 280 -3.4934 2.00000 281 0.4375 0.00000 282 0.9200 0.00000 283 1.0940 0.00000 284 1.4958 0.00000 285 1.5731 0.00000 286 1.6602 0.00000 287 1.8954 0.00000 288 2.0613 0.00000 289 2.2620 0.00000 290 2.3395 0.00000 291 2.3878 0.00000 292 2.4928 0.00000 293 2.6207 0.00000 294 2.7718 0.00000 295 2.8388 0.00000 296 2.9135 0.00000 297 2.9692 0.00000 298 2.9903 0.00000 299 3.0923 0.00000 300 3.1017 0.00000 301 3.1224 0.00000 302 3.1423 0.00000 303 3.1640 0.00000 304 3.2255 0.00000 305 3.2446 0.00000 306 3.3510 0.00000 307 3.3659 0.00000 308 3.3976 0.00000 309 3.4278 0.00000 310 3.4506 0.00000 311 3.5194 0.00000 312 3.5494 0.00000 313 3.5914 0.00000 314 3.6148 0.00000 315 3.6243 0.00000 316 3.6689 0.00000 317 3.7255 0.00000 318 3.7363 0.00000 319 3.7623 0.00000 320 3.7767 0.00000 321 3.8623 0.00000 322 3.8777 0.00000 323 3.8994 0.00000 324 3.9012 0.00000 325 3.9116 0.00000 326 3.9975 0.00000 327 4.0143 0.00000 328 4.0541 0.00000 329 4.0788 0.00000 330 4.0801 0.00000 331 4.1108 0.00000 332 4.1330 0.00000 333 4.1720 0.00000 334 4.1911 0.00000 335 4.2289 0.00000 336 4.2612 0.00000 337 4.2634 0.00000 338 4.2978 0.00000 339 4.3032 0.00000 340 4.3436 0.00000 341 4.3639 0.00000 342 4.4004 0.00000 343 4.4266 0.00000 344 4.4307 0.00000 345 4.4607 0.00000 346 4.5001 0.00000 347 4.5148 0.00000 348 4.5574 0.00000 349 4.5892 0.00000 350 4.6108 0.00000 351 4.6187 0.00000 352 4.6696 0.00000 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-22.5419 2.00000 49 -22.3821 2.00000 50 -22.3815 2.00000 51 -22.3119 2.00000 52 -22.1648 2.00000 53 -22.1505 2.00000 54 -22.0975 2.00000 55 -22.0959 2.00000 56 -22.0397 2.00000 57 -22.0386 2.00000 58 -21.9430 2.00000 59 -21.9427 2.00000 60 -21.7863 2.00000 61 -21.7839 2.00000 62 -21.4986 2.00000 63 -17.7640 2.00000 64 -17.1765 2.00000 65 -16.9140 2.00000 66 -16.4354 2.00000 67 -16.3764 2.00000 68 -16.3641 2.00000 69 -16.1860 2.00000 70 -16.0420 2.00000 71 -15.6784 2.00000 72 -15.5982 2.00000 73 -15.5805 2.00000 74 -15.1408 2.00000 75 -15.1246 2.00000 76 -15.0949 2.00000 77 -15.0919 2.00000 78 -15.0671 2.00000 79 -15.0625 2.00000 80 -15.0495 2.00000 81 -15.0287 2.00000 82 -15.0021 2.00000 83 -14.9995 2.00000 84 -14.9861 2.00000 85 -14.8992 2.00000 86 -14.8929 2.00000 87 -14.8203 2.00000 88 -14.8157 2.00000 89 -14.7164 2.00000 90 -14.7002 2.00000 91 -14.6958 2.00000 92 -14.2057 2.00000 93 -14.1522 2.00000 94 -14.1452 2.00000 95 -13.3232 2.00000 96 -13.0980 2.00000 97 -13.0586 2.00000 98 -12.8720 2.00000 99 -12.5207 2.00000 100 -12.5042 2.00000 101 -12.2348 2.00000 102 -12.2121 2.00000 103 -12.1466 2.00000 104 -12.0951 2.00000 105 -11.8883 2.00000 106 -11.7939 2.00000 107 -11.7425 2.00000 108 -11.7249 2.00000 109 -11.7096 2.00000 110 -11.6470 2.00000 111 -11.6167 2.00000 112 -11.4634 2.00000 113 -11.4302 2.00000 114 -11.1675 2.00000 115 -11.1601 2.00000 116 -11.1271 2.00000 117 -11.0719 2.00000 118 -11.0385 2.00000 119 -10.9802 2.00000 120 -10.8514 2.00000 121 -10.8084 2.00000 122 -10.6938 2.00000 123 -10.6515 2.00000 124 -10.5122 2.00000 125 -10.4576 2.00000 126 -10.4336 2.00000 127 -10.3561 2.00000 128 -10.2293 2.00000 129 -10.1497 2.00000 130 -10.1203 2.00000 131 -9.9763 2.00000 132 -9.9383 2.00000 133 -9.9337 2.00000 134 -9.8805 2.00000 135 -9.8472 2.00000 136 -9.8464 2.00000 137 -9.8313 2.00000 138 -9.8058 2.00000 139 -9.7094 2.00000 140 -9.6912 2.00000 141 -9.6504 2.00000 142 -9.6227 2.00000 143 -9.6173 2.00000 144 -9.5894 2.00000 145 -9.5475 2.00000 146 -9.3197 2.00000 147 -9.2233 2.00000 148 -9.2228 2.00000 149 -9.1221 2.00000 150 -9.0741 2.00000 151 -9.0635 2.00000 152 -8.9622 2.00000 153 -8.9340 2.00000 154 -8.9032 2.00000 155 -8.8975 2.00000 156 -8.8139 2.00000 157 -8.7743 2.00000 158 -8.7042 2.00000 159 -8.6556 2.00000 160 -8.4818 2.00000 161 -8.4528 2.00000 162 -8.3407 2.00000 163 -8.1858 2.00000 164 -8.1074 2.00000 165 -8.0790 2.00000 166 -7.7697 2.00000 167 -7.6723 2.00000 168 -7.6609 2.00000 169 -7.5614 2.00000 170 -7.4736 2.00000 171 -7.4171 2.00000 172 -7.3498 2.00000 173 -7.3175 2.00000 174 -7.2469 2.00000 175 -7.2323 2.00000 176 -7.2086 2.00000 177 -7.1736 2.00000 178 -7.1674 2.00000 179 -7.1519 2.00000 180 -7.0797 2.00000 181 -7.0156 2.00000 182 -6.9674 2.00000 183 -6.9229 2.00000 184 -6.8681 2.00000 185 -6.8183 2.00000 186 -6.8143 2.00000 187 -6.8048 2.00000 188 -6.7644 2.00000 189 -6.7405 2.00000 190 -6.7239 2.00000 191 -6.6129 2.00000 192 -6.5682 2.00000 193 -6.5606 2.00000 194 -6.5500 2.00000 195 -6.5489 2.00000 196 -6.5329 2.00000 197 -6.5242 2.00000 198 -6.4259 2.00000 199 -6.4248 2.00000 200 -6.4180 2.00000 201 -6.3735 2.00000 202 -6.3350 2.00000 203 -6.3180 2.00000 204 -6.2893 2.00000 205 -6.2400 2.00000 206 -6.1912 2.00000 207 -6.1696 2.00000 208 -6.1062 2.00000 209 -6.0781 2.00000 210 -6.0733 2.00000 211 -6.0374 2.00000 212 -6.0154 2.00000 213 -5.9950 2.00000 214 -5.9873 2.00000 215 -5.9602 2.00000 216 -5.8589 2.00000 217 -5.8296 2.00000 218 -5.8128 2.00000 219 -5.7731 2.00000 220 -5.7329 2.00000 221 -5.7152 2.00000 222 -5.6950 2.00000 223 -5.6793 2.00000 224 -5.6261 2.00000 225 -5.5416 2.00000 226 -5.5330 2.00000 227 -5.4992 2.00000 228 -5.4259 2.00000 229 -5.4208 2.00000 230 -5.4059 2.00000 231 -5.3544 2.00000 232 -5.3392 2.00000 233 -5.2517 2.00000 234 -5.2308 2.00000 235 -5.2137 2.00000 236 -5.1734 2.00000 237 -5.1461 2.00000 238 -5.1260 2.00000 239 -5.1248 2.00000 240 -5.0904 2.00000 241 -5.0878 2.00000 242 -5.0047 2.00000 243 -5.0002 2.00000 244 -4.9455 2.00000 245 -4.8323 2.00000 246 -4.8156 2.00000 247 -4.7779 2.00000 248 -4.7255 2.00000 249 -4.7034 2.00000 250 -4.6820 2.00000 251 -4.6268 2.00000 252 -4.6057 2.00000 253 -4.5908 2.00000 254 -4.5811 2.00000 255 -4.5164 2.00000 256 -4.4632 2.00000 257 -4.4540 2.00000 258 -4.4073 2.00000 259 -4.3332 2.00000 260 -4.3156 2.00000 261 -4.2848 2.00000 262 -4.2191 2.00000 263 -4.2058 2.00000 264 -4.1916 2.00000 265 -4.1805 2.00000 266 -4.1700 2.00000 267 -4.1565 2.00000 268 -4.1433 2.00000 269 -4.1404 2.00000 270 -4.1278 2.00000 271 -4.1012 2.00000 272 -4.0689 2.00000 273 -3.9980 2.00000 274 -3.9782 2.00000 275 -3.8815 2.00000 276 -3.8671 2.00000 277 -3.6909 2.00000 278 -3.6609 2.00000 279 -3.6336 2.00000 280 -3.4956 2.00000 281 0.8374 0.00000 282 0.9426 0.00000 283 1.3323 0.00000 284 1.4390 0.00000 285 1.7108 0.00000 286 1.7117 0.00000 287 1.7384 0.00000 288 1.9061 0.00000 289 1.9583 0.00000 290 2.2873 0.00000 291 2.3102 0.00000 292 2.3388 0.00000 293 2.5532 0.00000 294 2.6337 0.00000 295 2.7197 0.00000 296 2.7925 0.00000 297 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----------------------------------------------------------------------------------- total drift: -0.060233 0.000000 -0.139091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9350591540 eV energy without entropy= -676.9350591540 energy(sigma->0) = -676.93505915 d Force =-0.5519846E-02[-0.250E-01, 0.140E-01] d Energy =-0.4871765E-02-0.648E-03 d Force = 0.1139508E+02[ 0.116E+02, 0.111E+02] d Ewald = 0.1139549E+02-0.407E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2812633E-01 (-0.1785872E+01) number of electron 560.0000005 magnetization augmentation part 34.7525974 magnetization free energy = -0.667685553520E+03 energy without entropy= -0.667685553520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3661697E-01 (-0.4048170E-01) number of electron 560.0000005 magnetization augmentation part 34.7549868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9208 0.9208 free energy = -0.667722170492E+03 energy without entropy= -0.667722170492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2169124E-02 (-0.7018082E-03) number of electron 560.0000005 magnetization augmentation part 34.7524438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 1.0552 1.9303 free energy = -0.667720001368E+03 energy without entropy= -0.667720001368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5266460E-03 (-0.6401918E-03) number of electron 560.0000005 magnetization augmentation part 34.7512553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.1676 0.9918 0.9918 free energy = -0.667719474722E+03 energy without entropy= -0.667719474722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3504410E-04 (-0.1079732E-03) number of electron 560.0000005 magnetization augmentation part 34.7520370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 2.4323 1.0848 1.0848 0.8121 free energy = -0.667719509766E+03 energy without entropy= -0.667719509766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1410091E-04 (-0.1754267E-04) number of electron 560.0000005 magnetization augmentation part 34.7520370 magnetization free energy = -0.667719523867E+03 energy without entropy= -0.667719523867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8957 2 -38.4806 3 -38.7891 4 -38.7891 5 -37.9039 6 -39.4243 7 -38.6413 8 -38.6413 9 -43.2337 10 -43.2337 11 -43.6818 12 -43.6818 13 -43.9783 14 -43.9195 15 -43.4522 16 -43.4522 17 -98.1075 18 -98.1075 19 -97.8421 20 -97.8421 21 -99.1600 22 -99.1600 23 -98.7548 24 -98.7548 25 -97.3052 26 -96.7791 27 -96.6649 28 -96.6649 29 -98.1287 30 -97.5160 31 -96.3893 32 -96.3893 33 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4.04028 -0.016699 0.034679 -0.017518 7.97413 14.17859 4.04028 -0.016699 -0.034679 -0.017518 7.70663 3.05680 3.04628 0.005624 -0.019270 0.026078 7.70663 12.99880 3.04628 0.005624 0.019270 0.026078 5.47847 0.00000 5.33196 0.010943 0.000000 -0.050726 4.10596 0.00000 6.09760 -0.098421 0.000000 -0.027038 ----------------------------------------------------------------------------------- total drift: 0.025794 0.000000 -0.122482 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9427482331 eV energy without entropy= -676.9427482331 energy(sigma->0) = -676.94274823 d Force = 0.7504522E-02[-0.104E-02, 0.161E-01] d Energy = 0.7689079E-02-0.185E-03 d Force =-0.7367992E+01[-0.726E+01,-0.747E+01] d Ewald =-0.7368110E+01 0.119E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3432167E-02 (-0.3189837E+00) number of electron 560.0000015 magnetization augmentation part 34.7461847 magnetization free energy = -0.667722941933E+03 energy without entropy= -0.667722941933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6776435E-02 (-0.7675306E-02) number of electron 560.0000015 magnetization augmentation part 34.7496910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 0.8988 free energy = -0.667729718369E+03 energy without entropy= -0.667729718369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4802931E-03 (-0.1472999E-03) number of electron 560.0000015 magnetization augmentation part 34.7479730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 1.0265 1.9615 free energy = -0.667729238076E+03 energy without entropy= -0.667729238076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9530869E-04 (-0.1320220E-03) number of electron 560.0000015 magnetization augmentation part 34.7462271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3878 2.1803 0.9915 0.9915 free energy = -0.667729142767E+03 energy without entropy= -0.667729142767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4068657E-05 (-0.2308357E-04) number of electron 560.0000015 magnetization augmentation part 34.7462271 magnetization free energy = -0.667729146836E+03 energy without entropy= -0.667729146836E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8956 2 -38.4801 3 -38.7903 4 -38.7903 5 -37.9051 6 -39.4267 7 -38.6458 8 -38.6458 9 -43.2336 10 -43.2336 11 -43.6859 12 -43.6859 13 -43.9784 14 -43.9275 15 -43.4534 16 -43.4534 17 -98.1096 18 -98.1096 19 -97.8434 20 -97.8434 21 -99.1638 22 -99.1638 23 -98.7595 24 -98.7595 25 -97.3037 26 -96.7736 27 -96.6675 28 -96.6675 29 -98.1281 30 -97.5203 31 -96.3986 32 -96.3986 33 -77.8900 34 -77.8900 35 -77.7112 36 -77.7112 37 -77.7656 38 -77.7656 39 -77.5068 40 -77.5068 41 -77.3693 42 -77.3693 43 -77.3223 44 -77.3223 45 -77.9529 46 -77.9529 47 -77.3719 48 -77.3719 49 -77.6323 50 -79.9435 51 -78.7372 52 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0.362E+02 0.000E+00 -.728E+02 0.411E-01 0.701E-13 -.160E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05631 8.02780 3.87946 -0.009466 0.000000 -0.030649 4.46341 8.02780 6.40330 0.015565 0.000000 0.009451 5.42496 13.31310 6.32730 0.010233 -0.000273 0.000654 5.42496 2.74250 6.32730 0.010233 0.000273 0.000654 1.48975 0.00000 8.25526 -0.004031 0.000000 -0.028484 2.93500 0.00000 3.39118 -0.006729 0.000000 -0.017625 3.08070 4.78559 4.47458 -0.000162 -0.001268 0.002567 3.08070 11.27001 4.47458 -0.000162 0.001268 0.002567 8.81552 11.88171 5.27664 0.023202 -0.023731 -0.035925 8.81552 4.17389 5.27664 0.023202 0.023731 -0.035925 1.95871 3.52257 1.52677 0.041933 -0.033337 -0.023478 1.95871 12.53303 1.52677 0.041933 0.033337 -0.023478 1.25808 8.02780 1.38209 -0.053678 0.000000 -0.137042 5.95421 0.00000 1.53618 0.047470 0.000000 -0.057093 6.55114 11.81279 9.23308 0.051998 -0.007875 -0.036408 6.55114 4.24281 9.23308 0.051998 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0.000000 -0.037419 4.10459 0.00000 6.09316 -0.062338 0.000000 -0.015737 ----------------------------------------------------------------------------------- total drift: 0.067253 -0.000000 -0.128652 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9524348842 eV energy without entropy= -676.9524348842 energy(sigma->0) = -676.95243488 d Force = 0.9708585E-02[ 0.784E-02, 0.116E-01] d Energy = 0.9686651E-02 0.219E-04 d Force = 0.1082558E+02[ 0.108E+02, 0.108E+02] d Ewald = 0.1082559E+02-0.109E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009687 1 .order -0.009709 -0.011577 -0.007840 (g-gl).g = 0.712E-01 g.g = 0.731E-01 gl.gl = 0.540E-01 g(Force) = 0.731E-01 g(Stress)= 0.000E+00 ortho = 0.215E-02 gamma = 1.32007 trial = 0.15239 opt step = 0.47205 (harmonic = 0.47205) maximal distance =0.03259721 next E = -676.960680 (d E = -0.01793) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1988254E-01 (-0.1404614E+01) number of electron 560.0000011 magnetization augmentation part 34.7350605 magnetization free energy = -0.667709260224E+03 energy without entropy= -0.667709260224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3133730E-01 (-0.3548682E-01) number of electron 560.0000011 magnetization augmentation part 34.7432919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8934 0.8934 free energy = -0.667740597524E+03 energy without entropy= -0.667740597524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2157945E-02 (-0.7171476E-03) number of electron 560.0000011 magnetization augmentation part 34.7387611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 1.0168 1.9021 free energy = -0.667738439578E+03 energy without entropy= -0.667738439578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4635462E-03 (-0.5366249E-03) number of electron 560.0000011 magnetization augmentation part 34.7348766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.1859 0.9983 0.9983 free energy = -0.667737976032E+03 energy without entropy= -0.667737976032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3179022E-04 (-0.9406000E-04) number of electron 560.0000011 magnetization augmentation part 34.7348766 magnetization free energy = -0.667738007822E+03 energy without entropy= -0.667738007822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8953 2 -38.4787 3 -38.7909 4 -38.7909 5 -37.9090 6 -39.4288 7 -38.6548 8 -38.6548 9 -43.2315 10 -43.2315 11 -43.6927 12 -43.6927 13 -43.9791 14 -43.9409 15 -43.4560 16 -43.4560 17 -98.1138 18 -98.1138 19 -97.8450 20 -97.8450 21 -99.1712 22 -99.1712 23 -98.7680 24 -98.7680 25 -97.3002 26 -96.7646 27 -96.6709 28 -96.6709 29 -98.1240 30 -97.5217 31 -96.4176 32 -96.4176 33 -77.8976 34 -77.8976 35 -77.7032 36 -77.7032 37 -77.7767 38 -77.7767 39 -77.5088 40 -77.5088 41 -77.3340 42 -77.3340 43 -77.3127 44 -77.3127 45 -77.9625 46 -77.9625 47 -77.3958 48 -77.3958 49 -77.6487 50 -79.9486 51 -78.7295 52 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XC(G=0): -4.2296 alpha+bet : -3.3226 Fermi energy: -3.1982616441 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1516 2.00000 2 -31.6194 2.00000 3 -31.5212 2.00000 4 -31.5205 2.00000 5 -31.4108 2.00000 6 -31.4107 2.00000 7 -31.2045 2.00000 8 -30.6378 2.00000 9 -27.6507 2.00000 10 -27.6405 2.00000 11 -27.1186 2.00000 12 -27.1112 2.00000 13 -26.5197 2.00000 14 -26.5195 2.00000 15 -26.2009 2.00000 16 -26.2007 2.00000 17 -24.5077 2.00000 18 -24.4277 2.00000 19 -24.2035 2.00000 20 -24.1996 2.00000 21 -24.0002 2.00000 22 -23.9827 2.00000 23 -23.7622 2.00000 24 -23.7304 2.00000 25 -23.7267 2.00000 26 -23.5893 2.00000 27 -23.5855 2.00000 28 -23.5197 2.00000 29 -23.5086 2.00000 30 -23.4823 2.00000 31 -23.4532 2.00000 32 -23.3554 2.00000 33 -23.3503 2.00000 34 -23.2518 2.00000 35 -23.2484 2.00000 36 -23.2286 2.00000 37 -23.1312 2.00000 38 -23.1285 2.00000 39 -23.0750 2.00000 40 -23.0694 2.00000 41 -22.9078 2.00000 42 -22.8901 2.00000 43 -22.8787 2.00000 44 -22.8234 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0.522E-13 0.774E-12 0.357E+02 0.000E+00 -.729E+02 0.896E-01 0.195E-12 -.213E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05799 8.02780 3.87569 -0.001042 0.000000 -0.022943 4.46236 8.02780 6.39707 0.019327 0.000000 0.031659 5.42437 13.31411 6.33011 0.011022 0.000897 -0.005053 5.42437 2.74149 6.33011 0.011022 -0.000897 -0.005053 1.49123 0.00000 8.25661 -0.008872 0.000000 -0.034201 2.93394 0.00000 3.38728 -0.014315 0.000000 -0.012355 3.08320 4.78654 4.47373 -0.004108 -0.004375 0.005606 3.08320 11.26906 4.47373 -0.004108 0.004375 0.005606 8.81595 11.88301 5.27749 0.024509 -0.018885 -0.030638 8.81595 4.17259 5.27749 0.024509 0.018885 -0.030638 1.96013 3.52580 1.52567 0.046072 -0.064600 -0.033985 1.96013 12.52980 1.52567 0.046072 0.064600 -0.033985 1.26023 8.02780 1.38166 -0.099035 0.000000 -0.162865 5.95685 0.00000 1.53823 0.079332 0.000000 -0.087407 6.55342 11.81142 9.23342 0.047806 -0.043869 -0.026515 6.55342 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0.00000 5.31812 0.011527 0.000000 -0.010306 4.10171 0.00000 6.08386 0.014814 0.000000 0.007174 ----------------------------------------------------------------------------------- total drift: 0.059522 0.000000 -0.099653 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9612657277 eV energy without entropy= -676.9612657277 energy(sigma->0) = -676.96126573 d Force = 0.9088871E-02[ 0.173E-02, 0.164E-01] d Energy = 0.8830843E-02 0.258E-03 d Force = 0.2277629E+02[ 0.228E+02, 0.227E+02] d Ewald = 0.2277640E+02-0.108E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5190146E-02 (-0.2752443E+00) number of electron 560.0000005 magnetization augmentation part 34.7304561 magnetization free energy = -0.667743166178E+03 energy without entropy= -0.667743166178E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5930370E-02 (-0.6845207E-02) number of electron 560.0000005 magnetization augmentation part 34.7351562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8969 0.8969 free energy = -0.667749096548E+03 energy without entropy= -0.667749096548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3763228E-03 (-0.1445004E-03) number of electron 560.0000005 magnetization augmentation part 34.7326242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 0.9840 1.9332 free energy = -0.667748720225E+03 energy without entropy= -0.667748720225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2904057E-04 (-0.1298985E-03) number of electron 560.0000005 magnetization augmentation part 34.7306132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 2.1827 0.9177 0.9177 free energy = -0.667748691185E+03 energy without entropy= -0.667748691185E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2079280E-05 (-0.2183325E-04) number of electron 560.0000005 magnetization augmentation part 34.7306132 magnetization free energy = -0.667748693264E+03 energy without entropy= -0.667748693264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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0.00000 0.00000 vdW -9.58477 -9.70417 -8.34661 0.00000 -0.00000 0.48675 ------------------------------------------------------------------------------------- Total -5.43519 2.29789 -2.38654 0.00000 0.00000 -1.16129 in kB -2.45593 1.03832 -1.07838 0.00000 0.00000 -0.52474 external pressure = -0.83 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.070298 0.000000 -0.154232 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9715533216 eV energy without entropy= -676.9715533216 energy(sigma->0) = -676.97155332 d Force = 0.1036454E-01[ 0.884E-02, 0.119E-01] d Energy = 0.1028759E-01 0.769E-04 d Force = 0.9526680E+01[ 0.954E+01, 0.952E+01] d Ewald = 0.9526679E+01 0.464E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010288 1 .order -0.010365 -0.011891 -0.008838 (g-gl).g = 0.465E-01 g.g = 0.515E-01 gl.gl = 0.731E-01 g(Force) = 0.515E-01 g(Stress)= 0.000E+00 ortho = 0.542E-02 gamma = 0.63551 trial = 0.21632 opt step = 0.84268 (harmonic = 0.84268) maximal distance =0.03669632 next E = -676.984426 (d E = -0.02316) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3246972E-01 (-0.2304798E+01) number of electron 560.0000009 magnetization augmentation part 34.7147090 magnetization free energy = -0.667716221469E+03 energy without entropy= -0.667716221469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5203860E-01 (-0.6017416E-01) number of electron 560.0000009 magnetization augmentation part 34.7295967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 free energy = -0.667768260072E+03 energy without entropy= -0.667768260072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3834656E-02 (-0.1369300E-02) number of electron 560.0000009 magnetization augmentation part 34.7207164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 0.9742 1.8748 free energy = -0.667764425416E+03 energy without entropy= -0.667764425416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7169671E-03 (-0.1175389E-02) number of electron 560.0000009 magnetization augmentation part 34.7138584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 2.1686 0.9212 0.9212 free energy = -0.667763708449E+03 energy without entropy= -0.667763708449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6101977E-04 (-0.1939231E-03) number of electron 560.0000009 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1252125 Edisp (eV): -9.22140 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 97037.45174 96103.26889************ 0.00000 -0.00000 774.61706 Hartree105969.19323105780.26831-95213.94760 -0.00000 -0.00000 437.63490 E(xc) -2503.59074 -2507.62828 -2506.50724 -0.00000 0.00000 3.02473 Local ************************196435.41855 0.00000 0.00000 -1121.35501 n-local -663.12457 -680.34720 -679.15765 0.00001 0.00000 -4.26000 augment 147.79658 164.37790 161.65388 -0.00000 0.00000 -5.10768 Kinetic 10075.36878 10339.28143 10275.41537 -0.00001 0.00000 -85.95551 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56774 -9.69977 -8.32526 0.00000 -0.00000 0.48180 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0.40338 13.59115 3.23232 -0.043403 0.000945 -0.008315 4.37142 5.62389 0.80981 0.003829 -0.007483 -0.004523 4.37142 10.43171 0.80981 0.003829 0.007483 -0.004523 5.45519 6.67172 0.87825 0.054103 0.056062 0.072364 5.45519 9.38388 0.87825 0.054103 -0.056062 0.072364 1.58720 1.41573 0.19346 0.114927 0.012586 -0.030594 1.58720 14.63987 0.19346 0.114927 -0.012586 -0.030594 3.14363 1.79907 0.28302 -0.083627 -0.033698 -0.009540 3.14363 14.25653 0.28302 -0.083627 0.033698 -0.009540 7.97705 1.87711 4.05084 -0.032651 -0.003529 -0.032668 7.97705 14.17849 4.05084 -0.032651 0.003529 -0.032668 7.70363 3.05252 3.05065 0.015366 -0.039910 0.036673 7.70363 13.00308 3.05065 0.015366 0.039910 0.036673 5.47070 0.00000 5.30200 -0.003710 0.000000 0.062652 4.09749 0.00000 6.06856 0.108471 0.000000 0.039142 ----------------------------------------------------------------------------------- total drift: 0.073600 0.000000 -0.145325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9850682795 eV energy without entropy= -676.9850682795 energy(sigma->0) = -676.98506828 d Force = 0.1270035E-01[-0.191E-03, 0.256E-01] d Energy = 0.1351496E-01-0.815E-03 d Force = 0.2769928E+02[ 0.278E+02, 0.276E+02] d Ewald = 0.2769929E+02-0.103E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5162839E-02 (-0.2310251E+00) number of electron 560.0000001 magnetization augmentation part 34.7175117 magnetization free energy = -0.667768810268E+03 energy without entropy= -0.667768810268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5029153E-02 (-0.5770389E-02) number of electron 560.0000001 magnetization augmentation part 34.7190872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8911 0.8911 free energy = -0.667773839422E+03 energy without entropy= -0.667773839422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3008537E-03 (-0.1213762E-03) number of electron 560.0000001 magnetization augmentation part 34.7180244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 1.0123 1.7057 free energy = -0.667773538568E+03 energy without entropy= -0.667773538568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3643057E-04 (-0.9023950E-04) number of electron 560.0000001 magnetization augmentation part 34.7180244 magnetization free energy = -0.667773502137E+03 energy without entropy= -0.667773502137E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8916 2 -38.4592 3 -38.7745 4 -38.7745 5 -37.9060 6 -39.4204 7 -38.6478 8 -38.6478 9 -43.2359 10 -43.2359 11 -43.6901 12 -43.6901 13 -44.0225 14 -43.9389 15 -43.4430 16 -43.4430 17 -98.1118 18 -98.1118 19 -97.8284 20 -97.8284 21 -99.1977 22 -99.1977 23 -98.7777 24 -98.7777 25 -97.2823 26 -96.7555 27 -96.6697 28 -96.6697 29 -98.1332 30 -97.5009 31 -96.4208 32 -96.4208 33 -77.8753 34 -77.8753 35 -77.7015 36 -77.7015 37 -77.7489 38 -77.7489 39 -77.5134 40 -77.5134 41 -77.2912 42 -77.2912 43 -77.3070 44 -77.3070 45 -77.9790 46 -77.9790 47 -77.3799 48 -77.3799 49 -77.7070 50 -80.0006 51 -78.7303 52 -78.7303 53 -77.0655 54 -77.0655 55 -78.8875 56 -78.8875 57 -78.8145 58 -78.8145 59 -79.1768 60 -78.6028 61 -78.6028 62 -78.6147 63 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0.00000 301 3.1150 0.00000 302 3.1229 0.00000 303 3.1575 0.00000 304 3.2151 0.00000 305 3.2433 0.00000 306 3.3332 0.00000 307 3.3571 0.00000 308 3.4031 0.00000 309 3.4144 0.00000 310 3.4358 0.00000 311 3.4946 0.00000 312 3.5370 0.00000 313 3.5999 0.00000 314 3.6155 0.00000 315 3.6159 0.00000 316 3.6603 0.00000 317 3.6879 0.00000 318 3.7214 0.00000 319 3.7497 0.00000 320 3.7698 0.00000 321 3.8374 0.00000 322 3.8686 0.00000 323 3.8775 0.00000 324 3.8797 0.00000 325 3.8902 0.00000 326 3.9781 0.00000 327 3.9870 0.00000 328 4.0361 0.00000 329 4.0578 0.00000 330 4.0671 0.00000 331 4.1065 0.00000 332 4.1205 0.00000 333 4.1687 0.00000 334 4.1692 0.00000 335 4.2123 0.00000 336 4.2412 0.00000 337 4.2520 0.00000 338 4.2775 0.00000 339 4.2812 0.00000 340 4.3134 0.00000 341 4.3374 0.00000 342 4.3931 0.00000 343 4.4042 0.00000 344 4.4203 0.00000 345 4.4407 0.00000 346 4.4679 0.00000 347 4.4831 0.00000 348 4.5155 0.00000 349 4.5569 0.00000 350 4.5950 0.00000 351 4.6062 0.00000 352 4.6498 0.00000 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-22.5205 2.00000 49 -22.4337 2.00000 50 -22.4331 2.00000 51 -22.3399 2.00000 52 -22.0608 2.00000 53 -22.0605 2.00000 54 -22.0057 2.00000 55 -22.0043 2.00000 56 -21.9889 2.00000 57 -21.9882 2.00000 58 -21.8994 2.00000 59 -21.8841 2.00000 60 -21.7152 2.00000 61 -21.7093 2.00000 62 -21.4913 2.00000 63 -17.7746 2.00000 64 -17.1591 2.00000 65 -16.8918 2.00000 66 -16.4397 2.00000 67 -16.3695 2.00000 68 -16.3617 2.00000 69 -16.2048 2.00000 70 -16.0606 2.00000 71 -15.6824 2.00000 72 -15.6060 2.00000 73 -15.5860 2.00000 74 -15.1406 2.00000 75 -15.1251 2.00000 76 -15.0962 2.00000 77 -15.0933 2.00000 78 -15.0669 2.00000 79 -15.0590 2.00000 80 -15.0471 2.00000 81 -15.0237 2.00000 82 -15.0088 2.00000 83 -15.0006 2.00000 84 -14.9908 2.00000 85 -14.9043 2.00000 86 -14.8974 2.00000 87 -14.8300 2.00000 88 -14.8265 2.00000 89 -14.6917 2.00000 90 -14.6807 2.00000 91 -14.6694 2.00000 92 -14.2032 2.00000 93 -14.1499 2.00000 94 -14.1424 2.00000 95 -13.3732 2.00000 96 -13.1448 2.00000 97 -13.0878 2.00000 98 -12.9052 2.00000 99 -12.5388 2.00000 100 -12.4690 2.00000 101 -12.2368 2.00000 102 -12.2135 2.00000 103 -12.1429 2.00000 104 -12.0925 2.00000 105 -11.8762 2.00000 106 -11.8171 2.00000 107 -11.7798 2.00000 108 -11.7333 2.00000 109 -11.7010 2.00000 110 -11.6574 2.00000 111 -11.6265 2.00000 112 -11.4125 2.00000 113 -11.3779 2.00000 114 -11.1582 2.00000 115 -11.1358 2.00000 116 -11.0876 2.00000 117 -11.0871 2.00000 118 -11.0612 2.00000 119 -10.9967 2.00000 120 -10.8679 2.00000 121 -10.8281 2.00000 122 -10.7159 2.00000 123 -10.6722 2.00000 124 -10.5302 2.00000 125 -10.4755 2.00000 126 -10.4509 2.00000 127 -10.3781 2.00000 128 -10.2407 2.00000 129 -10.1991 2.00000 130 -10.1366 2.00000 131 -9.9881 2.00000 132 -9.9342 2.00000 133 -9.9252 2.00000 134 -9.8962 2.00000 135 -9.8823 2.00000 136 -9.8338 2.00000 137 -9.8173 2.00000 138 -9.8005 2.00000 139 -9.7237 2.00000 140 -9.6654 2.00000 141 -9.6311 2.00000 142 -9.6115 2.00000 143 -9.5896 2.00000 144 -9.5759 2.00000 145 -9.5274 2.00000 146 -9.3158 2.00000 147 -9.2070 2.00000 148 -9.2054 2.00000 149 -9.1121 2.00000 150 -9.0744 2.00000 151 -9.0479 2.00000 152 -8.9353 2.00000 153 -8.9159 2.00000 154 -8.8897 2.00000 155 -8.8873 2.00000 156 -8.8081 2.00000 157 -8.7688 2.00000 158 -8.7020 2.00000 159 -8.6501 2.00000 160 -8.4757 2.00000 161 -8.4473 2.00000 162 -8.2995 2.00000 163 -8.1396 2.00000 164 -8.1261 2.00000 165 -8.0926 2.00000 166 -7.7781 2.00000 167 -7.6788 2.00000 168 -7.6700 2.00000 169 -7.5677 2.00000 170 -7.4840 2.00000 171 -7.4388 2.00000 172 -7.3691 2.00000 173 -7.3422 2.00000 174 -7.2695 2.00000 175 -7.2556 2.00000 176 -7.2074 2.00000 177 -7.1929 2.00000 178 -7.1417 2.00000 179 -7.1253 2.00000 180 -7.0867 2.00000 181 -7.0243 2.00000 182 -6.9755 2.00000 183 -6.9235 2.00000 184 -6.8747 2.00000 185 -6.8233 2.00000 186 -6.8167 2.00000 187 -6.7949 2.00000 188 -6.7471 2.00000 189 -6.7206 2.00000 190 -6.7141 2.00000 191 -6.6198 2.00000 192 -6.6066 2.00000 193 -6.5653 2.00000 194 -6.5581 2.00000 195 -6.5572 2.00000 196 -6.5330 2.00000 197 -6.5194 2.00000 198 -6.4318 2.00000 199 -6.4233 2.00000 200 -6.4151 2.00000 201 -6.3910 2.00000 202 -6.3057 2.00000 203 -6.2938 2.00000 204 -6.2897 2.00000 205 -6.2468 2.00000 206 -6.2006 2.00000 207 -6.1285 2.00000 208 -6.1205 2.00000 209 -6.0636 2.00000 210 -6.0620 2.00000 211 -6.0363 2.00000 212 -6.0111 2.00000 213 -5.9760 2.00000 214 -5.9714 2.00000 215 -5.9104 2.00000 216 -5.8438 2.00000 217 -5.8210 2.00000 218 -5.7799 2.00000 219 -5.7364 2.00000 220 -5.7250 2.00000 221 -5.6987 2.00000 222 -5.6850 2.00000 223 -5.6605 2.00000 224 -5.5801 2.00000 225 -5.5122 2.00000 226 -5.4983 2.00000 227 -5.4568 2.00000 228 -5.4369 2.00000 229 -5.3879 2.00000 230 -5.3868 2.00000 231 -5.3739 2.00000 232 -5.3441 2.00000 233 -5.2672 2.00000 234 -5.2547 2.00000 235 -5.2145 2.00000 236 -5.1945 2.00000 237 -5.1566 2.00000 238 -5.1321 2.00000 239 -5.1288 2.00000 240 -5.0863 2.00000 241 -5.0810 2.00000 242 -4.9961 2.00000 243 -4.9952 2.00000 244 -4.9400 2.00000 245 -4.8495 2.00000 246 -4.8288 2.00000 247 -4.8013 2.00000 248 -4.7413 2.00000 249 -4.7019 2.00000 250 -4.7006 2.00000 251 -4.6464 2.00000 252 -4.6136 2.00000 253 -4.5944 2.00000 254 -4.5910 2.00000 255 -4.5128 2.00000 256 -4.4550 2.00000 257 -4.4458 2.00000 258 -4.3889 2.00000 259 -4.3823 2.00000 260 -4.3258 2.00000 261 -4.2922 2.00000 262 -4.2276 2.00000 263 -4.2175 2.00000 264 -4.1970 2.00000 265 -4.1691 2.00000 266 -4.1674 2.00000 267 -4.1441 2.00000 268 -4.1422 2.00000 269 -4.1280 2.00000 270 -4.1137 2.00000 271 -4.1099 2.00000 272 -4.0337 2.00000 273 -3.9992 2.00000 274 -3.9662 2.00000 275 -3.8592 2.00000 276 -3.8432 2.00000 277 -3.6728 2.00000 278 -3.6693 2.00000 279 -3.6187 2.00000 280 -3.4791 2.00000 281 0.8040 0.00000 282 0.9189 0.00000 283 1.3525 0.00000 284 1.4239 0.00000 285 1.6940 0.00000 286 1.7080 0.00000 287 1.7481 0.00000 288 1.9063 0.00000 289 1.9546 0.00000 290 2.2735 0.00000 291 2.2981 0.00000 292 2.3448 0.00000 293 2.5619 0.00000 294 2.6138 0.00000 295 2.7185 0.00000 296 2.7991 0.00000 297 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0.000000 -0.018346 1.76250 2.34431 4.09260 -0.025771 -0.060537 -0.021343 1.76250 13.71129 4.09260 -0.025771 0.060537 -0.021343 0.40515 2.46385 3.23131 -0.034035 -0.001785 -0.008868 0.40515 13.59175 3.23131 -0.034035 0.001785 -0.008868 4.36969 5.62195 0.80738 0.006550 -0.004229 -0.004828 4.36969 10.43365 0.80738 0.006550 0.004229 -0.004828 5.45078 6.67175 0.88709 0.044125 0.053574 0.066731 5.45078 9.38385 0.88709 0.044125 -0.053574 0.066731 1.59076 1.41789 0.18918 0.093536 -0.012836 -0.025542 1.59076 14.63771 0.18918 0.093536 0.012836 -0.025542 3.14607 1.80104 0.28163 -0.060800 -0.044907 -0.002430 3.14607 14.25456 0.28163 -0.060800 0.044907 -0.002430 7.97703 1.87704 4.05184 -0.025813 0.003752 -0.032388 7.97703 14.17856 4.05184 -0.025813 -0.003752 -0.032388 7.70323 3.05163 3.05139 0.018646 -0.036624 0.037492 7.70323 13.00397 3.05139 0.018646 0.036624 0.037492 5.46978 0.00000 5.29864 0.000845 0.000000 0.053927 4.09712 0.00000 6.06526 0.083143 0.000000 0.037374 ----------------------------------------------------------------------------------- total drift: 0.029088 0.000000 -0.227455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9940725583 eV energy without entropy= -676.9940725583 energy(sigma->0) = -676.99407256 d Force = 0.8497996E-02[ 0.739E-02, 0.961E-02] d Energy = 0.9004279E-02-0.506E-03 d Force = 0.3317475E+01[ 0.333E+01, 0.331E+01] d Ewald = 0.3317482E+01-0.697E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009004 1 .order -0.008498 -0.009610 -0.007386 (g-gl).g = 0.870E-01 g.g = 0.842E-01 gl.gl = 0.515E-01 g(Force) = 0.842E-01 g(Stress)= 0.000E+00 ortho =-0.305E-03 gamma = 1.68796 trial = 0.11481 opt step = 0.45925 (harmonic = 0.49626) maximal distance =0.03536106 next E = -677.005836 (d E = -0.02077) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2378894E-01 (-0.2069453E+01) number of electron 559.9999974 magnetization augmentation part 34.7193966 magnetization free energy = -0.667749749623E+03 energy without entropy= -0.667749749623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4714015E-01 (-0.5461324E-01) number of electron 559.9999974 magnetization augmentation part 34.7249371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8660 0.8660 free energy = -0.667796889777E+03 energy without entropy= -0.667796889777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3455243E-02 (-0.1250692E-02) number of electron 559.9999974 magnetization augmentation part 34.7201060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 1.0016 1.6376 free energy = -0.667793434533E+03 energy without entropy= -0.667793434533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6492398E-03 (-0.9200475E-03) number of electron 559.9999974 magnetization augmentation part 34.7176295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.0488 0.9632 0.9632 free energy = -0.667792785293E+03 energy without entropy= -0.667792785293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2470941E-04 (-0.1517324E-03) number of electron 559.9999974 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0.41045 13.59354 3.22830 -0.003560 0.005042 -0.012630 4.36448 5.61614 0.80009 0.015777 0.013888 -0.006736 4.36448 10.43946 0.80009 0.015777 -0.013888 -0.006736 5.43754 6.67184 0.91361 0.007583 0.043412 0.048232 5.43754 9.38376 0.91361 0.007583 -0.043412 0.048232 1.60144 1.42439 0.17636 0.031284 -0.088078 -0.013738 1.60144 14.63121 0.17636 0.031284 0.088078 -0.013738 3.15340 1.80693 0.27749 0.010262 -0.076200 0.016678 3.15340 14.24867 0.27749 0.010262 0.076200 0.016678 7.97695 1.87681 4.05484 -0.005893 0.025534 -0.032390 7.97695 14.17879 4.05484 -0.005893 -0.025534 -0.032390 7.70204 3.04895 3.05360 0.029339 -0.026972 0.038357 7.70204 13.00665 3.05360 0.029339 0.026972 0.038357 5.46703 0.00000 5.28856 0.015287 0.000000 0.023164 4.09600 0.00000 6.05536 0.001542 0.000000 0.027087 ----------------------------------------------------------------------------------- total drift: -0.066461 0.000000 -0.228286 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0105949915 eV energy without entropy= -677.0105949915 energy(sigma->0) = -677.01059499 d Force = 0.1526824E-01[ 0.838E-02, 0.222E-01] d Energy = 0.1652243E-01-0.125E-02 d Force = 0.1007411E+02[ 0.102E+02, 0.998E+01] d Ewald = 0.1007432E+02-0.210E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1973963E+00 (-0.8246238E+01) number of electron 559.9999943 magnetization augmentation part 34.7231394 magnetization free energy = -0.667595364299E+03 energy without entropy= -0.667595364299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2119030E+00 (-0.2450619E+00) number of electron 559.9999943 magnetization augmentation part 34.7378391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8305 0.8305 free energy = -0.667807267295E+03 energy without entropy= -0.667807267295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1663763E-01 (-0.6177734E-02) number of electron 559.9999943 magnetization augmentation part 34.7238449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.0007 1.5176 free energy = -0.667790629664E+03 energy without entropy= -0.667790629664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3543705E-02 (-0.3812771E-02) number of electron 559.9999943 magnetization augmentation part 34.7167045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3092 2.0109 0.9583 0.9583 free energy = -0.667787085958E+03 energy without entropy= -0.667787085958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9039632E-04 (-0.6027044E-03) number of electron 559.9999943 magnetization augmentation part 34.7184558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3025 2.3666 1.0115 1.0115 0.8204 free energy = -0.667786995562E+03 energy without entropy= -0.667786995562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1464063E-03 (-0.8914633E-04) number of electron 559.9999943 magnetization augmentation part 34.7183557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3074 2.4557 0.9427 0.9427 1.0980 1.0980 free energy = -0.667787141968E+03 energy without entropy= -0.667787141968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.3700782E-04 (-0.1305110E-04) number of electron 559.9999943 magnetization augmentation part 34.7183557 magnetization free energy = -0.667787178976E+03 energy without entropy= -0.667787178976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.053542 0.011571 -0.019370 4.35407 5.60451 0.78551 0.058190 0.102031 -0.025809 4.35407 10.45109 0.78551 0.058190 -0.102031 -0.025809 5.41106 6.67203 0.96666 -0.104805 0.005780 -0.017242 5.41106 9.38357 0.96666 -0.104805 -0.005780 -0.017242 1.62279 1.43739 0.15072 -0.096670 -0.239549 0.004847 1.62279 14.61821 0.15072 -0.096670 0.239549 0.004847 3.16805 1.81872 0.26919 0.154998 -0.141641 0.056297 3.16805 14.23688 0.26919 0.154998 0.141641 0.056297 7.97679 1.87635 4.06083 0.033104 0.068726 -0.033150 7.97679 14.17925 4.06083 0.033104 -0.068726 -0.033150 7.69966 3.04360 3.05801 0.050244 -0.007218 0.039606 7.69966 13.01200 3.05801 0.050244 0.007218 0.039606 5.46151 0.00000 5.26840 0.042178 0.000000 -0.038676 4.09378 0.00000 6.03555 -0.162777 0.000000 0.007240 ----------------------------------------------------------------------------------- total drift: -0.136564 0.000000 -0.217793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9982709701 eV energy without entropy= -676.9982709701 energy(sigma->0) = -676.99827097 d Force =-0.1214666E-01[-0.410E-01, 0.168E-01] d Energy =-0.1232402E-01 0.177E-03 d Force = 0.2068564E+02[ 0.210E+02, 0.203E+02] d Ewald = 0.2068789E+02-0.225E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6911864E-01 (-0.4204593E+01) number of electron 559.9999966 magnetization augmentation part 34.7227821 magnetization free energy = -0.667718023326E+03 energy without entropy= -0.667718023326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8592729E-01 (-0.9668356E-01) number of electron 559.9999966 magnetization augmentation part 34.7218694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 0.9066 free energy = -0.667803950617E+03 energy without entropy= -0.667803950617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4995068E-02 (-0.1773647E-02) number of electron 559.9999966 magnetization augmentation part 34.7192981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 1.0406 1.7792 free energy = -0.667798955549E+03 energy without entropy= -0.667798955549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1204846E-02 (-0.1642214E-02) number of electron 559.9999966 magnetization augmentation part 34.7195369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 2.1042 0.9744 0.9744 free energy = -0.667797750703E+03 energy without entropy= -0.667797750703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5180795E-04 (-0.2963462E-03) number of electron 559.9999966 magnetization augmentation part 34.7191334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.3862 1.0541 1.0541 0.8082 free energy = -0.667797698895E+03 energy without entropy= -0.667797698895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3894525E-04 (-0.4734002E-04) number of electron 559.9999966 magnetization augmentation part 34.7191334 magnetization free energy = -0.667797737840E+03 energy without entropy= -0.667797737840E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8733 2 -38.4539 3 -38.7353 4 -38.7353 5 -37.8937 6 -39.3987 7 -38.6235 8 -38.6235 9 -43.2246 10 -43.2246 11 -43.6840 12 -43.6840 13 -43.9976 14 -43.9337 15 -43.4442 16 -43.4442 17 -98.1033 18 -98.1033 19 -97.8098 20 -97.8098 21 -99.1863 22 -99.1863 23 -98.7640 24 -98.7640 25 -97.2705 26 -96.7568 27 -96.6430 28 -96.6430 29 -98.1176 30 -97.4643 31 -96.4117 32 -96.4117 33 -77.8082 34 -77.8082 35 -77.7213 36 -77.7213 37 -77.7453 38 -77.7453 39 -77.5141 40 -77.5141 41 -77.3469 42 -77.3469 43 -77.2907 44 -77.2907 45 -77.9283 46 -77.9283 47 -77.3341 48 -77.3341 49 -77.8238 50 -80.0344 51 -78.7247 52 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0.170E-12 -.440E-11 0.335E+02 0.000E+00 -.754E+02 -.321E-01 0.160E-11 -.259E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.06461 8.02780 3.85885 0.012348 0.000000 0.002533 4.46084 8.02780 6.37717 0.031547 0.000000 0.038681 5.42334 13.31811 6.34055 0.005490 -0.005015 0.003451 5.42334 2.73749 6.34055 0.005490 0.005015 0.003451 1.49574 0.00000 8.25740 -0.007927 0.000000 -0.045812 2.92794 0.00000 3.37044 -0.010081 0.000000 -0.009825 3.09222 4.78966 4.47098 -0.008351 -0.013174 0.002032 3.09222 11.26594 4.47098 -0.008351 0.013174 0.002032 8.82022 11.88642 5.27796 -0.018776 0.063327 0.058867 8.82022 4.16918 5.27796 -0.018776 -0.063327 0.058867 1.97208 3.52938 1.51756 0.042678 -0.069995 0.027567 1.97208 12.52622 1.51756 0.042678 0.069995 0.027567 1.25873 8.02780 1.36307 0.017360 0.000000 0.117323 5.97451 0.00000 1.53425 -0.108161 0.000000 -0.082890 6.56569 11.80007 9.23162 -0.173804 -0.062424 -0.038446 6.56569 4.25553 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0.000000 0.006424 4.09536 0.00000 6.04962 -0.044709 0.000000 0.020983 ----------------------------------------------------------------------------------- total drift: -0.096096 -0.000000 -0.257619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0137216605 eV energy without entropy= -677.0137216605 energy(sigma->0) = -677.01372166 d Force = 0.1369085E-01[-0.177E-02, 0.291E-01] d Energy = 0.1545069E-01-0.176E-02 d Force =-0.1476380E+02[-0.146E+02,-0.149E+02] d Ewald =-0.1476464E+02 0.846E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1359931E-02 (-0.8164810E+00) number of electron 559.9999960 magnetization augmentation part 34.7280227 magnetization free energy = -0.667799058826E+03 energy without entropy= -0.667799058826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1768894E-01 (-0.2021190E-01) number of electron 559.9999960 magnetization augmentation part 34.7267943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 0.8787 free energy = -0.667816747768E+03 energy without entropy= -0.667816747768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1201671E-02 (-0.3991934E-03) number of electron 559.9999960 magnetization augmentation part 34.7262308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 1.0067 1.9000 free energy = -0.667815546097E+03 energy without entropy= -0.667815546097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2441725E-03 (-0.3821767E-03) number of electron 559.9999960 magnetization augmentation part 34.7266303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.1583 0.9565 0.9565 free energy = -0.667815301924E+03 energy without entropy= -0.667815301924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2269425E-04 (-0.6527612E-04) number of electron 559.9999960 magnetization augmentation part 34.7266303 magnetization free energy = -0.667815279230E+03 energy without entropy= -0.667815279230E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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3.22456 0.006927 0.008332 -0.013895 4.35853 5.60954 0.79131 0.028562 0.034782 -0.006677 4.35853 10.44606 0.79131 0.028562 -0.034782 -0.006677 5.42155 6.67230 0.94553 -0.067354 0.020332 0.004889 5.42155 9.38330 0.94553 -0.067354 -0.020332 0.004889 1.61408 1.43080 0.16102 -0.013485 -0.116100 -0.008024 1.61408 14.62480 0.16102 -0.013485 0.116100 -0.008024 3.16264 1.81301 0.27284 0.016494 -0.067689 0.019410 3.16264 14.24259 0.27284 0.016494 0.067689 0.019410 7.97691 1.87691 4.05808 0.003838 0.016704 -0.022488 7.97691 14.17869 4.05808 0.003838 -0.016704 -0.022488 7.70098 3.04555 3.05661 0.030589 -0.009495 0.027265 7.70098 13.01005 3.05661 0.030589 0.009495 0.027265 5.46396 0.00000 5.27662 0.035749 0.000000 -0.032995 4.09423 0.00000 6.04378 -0.059235 0.000000 0.016770 ----------------------------------------------------------------------------------- total drift: -0.034944 0.000000 -0.217486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0289715625 eV energy without entropy= -677.0289715625 energy(sigma->0) = -677.02897156 d Force = 0.1565724E-01[ 0.126E-01, 0.187E-01] d Energy = 0.1524990E-01 0.407E-03 d Force = 0.2683727E+01[ 0.271E+01, 0.266E+01] d Ewald = 0.2683793E+01-0.664E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015250 1 .order -0.015657 -0.018720 -0.012594 (g-gl).g = 0.855E-01 g.g = 0.867E-01 gl.gl = 0.842E-01 g(Force) = 0.867E-01 g(Stress)= 0.000E+00 ortho = 0.361E-02 gamma = 1.01545 trial = 0.20726 opt step = 0.63337 (harmonic = 0.63337) maximal distance =0.05055776 next E = -677.042325 (d E = -0.02860) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5626408E-01 (-0.3449431E+01) number of electron 559.9999960 magnetization augmentation part 34.7453440 magnetization free energy = -0.667759037844E+03 energy without entropy= -0.667759037844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8075491E-01 (-0.9238033E-01) number of electron 559.9999960 magnetization augmentation part 34.7444035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 0.8713 free energy = -0.667839792754E+03 energy without entropy= -0.667839792754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5640691E-02 (-0.1983360E-02) number of electron 559.9999960 magnetization augmentation part 34.7411221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 0.9912 1.8428 free energy = -0.667834152063E+03 energy without entropy= -0.667834152063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1104922E-02 (-0.1572798E-02) number of electron 559.9999961 magnetization augmentation part 34.7412557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 2.1510 0.9671 0.9671 free energy = -0.667833047141E+03 energy without entropy= -0.667833047141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1028947E-03 (-0.2676418E-03) number of electron 559.9999960 magnetization augmentation part 34.7409655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.4072 1.0368 1.0368 0.8133 free energy = -0.667832944246E+03 energy without entropy= -0.667832944246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3031795E-04 (-0.4304928E-04) number of electron 559.9999960 magnetization augmentation part 34.7409655 magnetization free energy = -0.667832974564E+03 energy without entropy= -0.667832974564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.4498 3 -38.7322 4 -38.7322 5 -37.8997 6 -39.4101 7 -38.6385 8 -38.6385 9 -43.2120 10 -43.2120 11 -43.7022 12 -43.7022 13 -43.9953 14 -43.9696 15 -43.4443 16 -43.4443 17 -98.0960 18 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-41.6521 102 -41.6521 103 -42.2748 104 -42.2748 105 -41.5665 106 -41.5665 107 -42.2401 108 -42.5683 109 -42.6260 110 -44.0842 111 -40.8781 112 -40.7679 113 -41.9229 114 -41.9229 115 -42.6971 116 -42.6971 117 -41.7470 118 -41.7470 119 -41.8228 120 -41.8228 121 -42.4805 122 -42.4805 123 -42.8981 124 -42.8981 125 -42.8675 126 -42.8675 127 -42.4353 128 -42.4353 129 -42.3818 130 -42.3008 E-fermi : -3.2036 XC(G=0): -4.2293 alpha+bet : -3.3226 Fermi energy: -3.2035986025 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1336 2.00000 2 -31.5916 2.00000 3 -31.4636 2.00000 4 -31.4628 2.00000 5 -31.3949 2.00000 6 -31.3947 2.00000 7 -31.1763 2.00000 8 -30.6285 2.00000 9 -27.6565 2.00000 10 -27.6465 2.00000 11 -27.1115 2.00000 12 -27.1041 2.00000 13 -26.5059 2.00000 14 -26.5057 2.00000 15 -26.1487 2.00000 16 -26.1482 2.00000 17 -24.6551 2.00000 18 -24.5454 2.00000 19 -24.1590 2.00000 20 -24.1549 2.00000 21 -24.0543 2.00000 22 -24.0387 2.00000 23 -23.7516 2.00000 24 -23.7486 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-0.023166 -0.079375 -0.007864 1.62734 14.61938 0.14476 -0.023166 0.079375 -0.007864 3.17290 1.81847 0.26823 -0.056092 -0.009822 0.000076 3.17290 14.23713 0.26823 -0.056092 0.009822 0.000076 7.97692 1.87740 4.06119 0.002670 -0.027450 -0.001642 7.97692 14.17820 4.06119 0.002670 0.027450 -0.001642 7.70021 3.04176 3.06018 0.022894 0.015080 0.003280 7.70021 13.01384 3.06018 0.022894 -0.015080 0.003280 5.46095 0.00000 5.26409 0.066371 0.000000 -0.116947 4.09192 0.00000 6.03177 -0.089910 0.000000 0.007205 ----------------------------------------------------------------------------------- total drift: -0.218541 0.000000 -0.199631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0416636794 eV energy without entropy= -677.0416636794 energy(sigma->0) = -677.04166368 d Force = 0.1281175E-01[-0.268E-03, 0.259E-01] d Energy = 0.1269212E-01 0.120E-03 d Force = 0.5662111E+01[ 0.576E+01, 0.557E+01] d Ewald = 0.5662758E+01-0.646E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4981567E-02 (-0.1405691E+01) number of electron 559.9999943 magnetization augmentation part 34.7455439 magnetization free energy = -0.667827962679E+03 energy without entropy= -0.667827962679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3174327E-01 (-0.3567492E-01) number of electron 559.9999943 magnetization augmentation part 34.7469612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 0.8650 free energy = -0.667859705946E+03 energy without entropy= -0.667859705946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1938651E-02 (-0.6603809E-03) number of electron 559.9999943 magnetization augmentation part 34.7450010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 0.9972 1.8964 free energy = -0.667857767295E+03 energy without entropy= -0.667857767295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4036658E-03 (-0.5830163E-03) number of electron 559.9999943 magnetization augmentation part 34.7439220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 2.1592 0.9645 0.9645 free energy = -0.667857363629E+03 energy without entropy= -0.667857363629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4544054E-05 (-0.9553516E-04) number of electron 559.9999943 magnetization augmentation part 34.7439220 magnetization free energy = -0.667857368173E+03 energy without entropy= -0.667857368173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8583 2 -38.4392 3 -38.7322 4 -38.7322 5 -37.8966 6 -39.4153 7 -38.6351 8 -38.6351 9 -43.2078 10 -43.2078 11 -43.6957 12 -43.6957 13 -43.9973 14 -43.9700 15 -43.4415 16 -43.4415 17 -98.0923 18 -98.0923 19 -97.7584 20 -97.7584 21 -99.1693 22 -99.1693 23 -98.7647 24 -98.7647 25 -97.2689 26 -96.7540 27 -96.6472 28 -96.6472 29 -98.1090 30 -97.4636 31 -96.4415 32 -96.4415 33 -77.7897 34 -77.7897 35 -77.6878 36 -77.6878 37 -77.7477 38 -77.7477 39 -77.5146 40 -77.5146 41 -77.2304 42 -77.2304 43 -77.2428 44 -77.2428 45 -77.9167 46 -77.9167 47 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0.002062 0.044876 0.028440 2.77161 1.99336 9.60651 0.002062 -0.044876 0.028440 6.51289 9.91469 9.90972 0.025140 0.066557 -0.010320 6.51289 6.14091 9.90972 0.025140 -0.066557 -0.010320 0.78673 10.97619 6.15174 0.048856 0.035214 0.017836 0.78673 5.07941 6.15174 0.048856 -0.035214 0.017836 2.75309 8.02780 2.64288 0.034079 0.000000 0.155127 3.98299 3.76627 1.67542 -0.079259 0.043036 -0.000332 3.98299 12.28933 1.67542 -0.079259 -0.043036 -0.000332 9.50651 4.18230 1.38614 0.033350 -0.040361 -0.098936 9.50651 11.87330 1.38614 0.033350 0.040361 -0.098936 1.73119 5.40505 2.27633 0.041403 -0.038516 -0.027459 1.73119 10.65055 2.27633 0.041403 0.038516 -0.027459 9.40079 6.65965 1.57711 0.039121 0.045238 -0.038649 9.40079 9.39595 1.57711 0.039121 -0.045238 -0.038649 4.61170 1.44125 1.44450 0.058449 -0.127896 -0.001655 4.61170 14.61435 1.44450 0.058449 0.127896 -0.001655 6.33942 3.09330 1.91180 0.056386 0.000817 0.037103 6.33942 12.96230 1.91180 0.056386 -0.000817 0.037103 9.22917 5.30219 3.56114 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0.00000 -0.94209 0.001444 0.000000 -0.090679 5.80154 0.00000 9.44135 0.002636 0.000000 0.021977 4.40238 0.00000 10.11771 0.018647 0.000000 -0.001094 1.78173 2.33275 4.07874 -0.022234 -0.037391 0.003911 1.78173 13.72285 4.07874 -0.022234 0.037391 0.003911 0.42810 2.45582 3.21775 -0.016852 -0.011079 -0.013433 0.42810 13.59978 3.21775 -0.016852 0.011079 -0.013433 4.34929 5.59945 0.77603 0.052271 0.054860 0.005982 4.34929 10.45615 0.77603 0.052271 -0.054860 0.005982 5.39165 6.67346 1.00011 -0.106205 -0.005954 -0.015352 5.39165 9.38214 1.00011 -0.106205 0.005954 -0.015352 1.63537 1.43865 0.13446 0.000313 -0.015231 -0.012854 1.63537 14.61695 0.13446 0.000313 0.015231 -0.012854 3.17865 1.82178 0.26534 -0.067355 0.017651 -0.005471 3.17865 14.23382 0.26534 -0.067355 -0.017651 -0.005471 7.97696 1.87738 4.06311 0.002426 -0.048815 0.007635 7.97696 14.17822 4.06311 0.002426 0.048815 0.007635 7.70000 3.03956 3.06247 0.026640 0.028489 -0.002369 7.70000 13.01604 3.06247 0.026640 -0.028489 -0.002369 5.45987 0.00000 5.25480 0.038681 0.000000 -0.055366 4.08936 0.00000 6.02432 -0.020198 0.000000 0.017411 ----------------------------------------------------------------------------------- total drift: -0.157886 0.000000 -0.141017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0626081999 eV energy without entropy= -677.0626081999 energy(sigma->0) = -677.06260820 d Force = 0.2037538E-01[ 0.173E-01, 0.235E-01] d Energy = 0.2094452E-01-0.569E-03 d Force = 0.8784140E+01[ 0.882E+01, 0.874E+01] d Ewald = 0.8784221E+01-0.805E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020945 1 .order -0.020375 -0.023458 -0.017293 (g-gl).g = 0.913E-01 g.g = 0.931E-01 gl.gl = 0.867E-01 g(Force) = 0.931E-01 g(Stress)= 0.000E+00 ortho =-0.629E-03 gamma = 1.05314 trial = 0.25381 opt step = 0.57081 (harmonic = 0.96567) maximal distance =0.04624557 next E = -677.074516 (d E = -0.03285) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2695948E-01 (-0.2187658E+01) number of electron 559.9999947 magnetization augmentation part 34.7502108 magnetization free energy = -0.667830404152E+03 energy without entropy= -0.667830404152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5047858E-01 (-0.5689430E-01) number of electron 559.9999947 magnetization augmentation part 34.7525673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8592 0.8592 free energy = -0.667880882737E+03 energy without entropy= -0.667880882737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3150161E-02 (-0.1084881E-02) number of electron 559.9999947 magnetization augmentation part 34.7494856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 0.9943 1.8884 free energy = -0.667877732576E+03 energy without entropy= -0.667877732576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6327824E-03 (-0.9626187E-03) number of electron 559.9999947 magnetization augmentation part 34.7479940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.1435 0.9671 0.9671 free energy = -0.667877099794E+03 energy without entropy= -0.667877099794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2221500E-04 (-0.1581026E-03) number of electron 559.9999947 magnetization augmentation part 34.7483340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.4012 1.0300 1.0300 0.8322 free energy = -0.667877077579E+03 energy without entropy= -0.667877077579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4216339E-04 (-0.2229079E-04) number of electron 559.9999947 magnetization augmentation part 34.7483340 magnetization free energy = -0.667877119742E+03 energy without entropy= -0.667877119742E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8477 2 -38.4254 3 -38.7337 4 -38.7337 5 -37.8910 6 -39.4215 7 -38.6290 8 -38.6290 9 -43.2031 10 -43.2031 11 -43.6850 12 -43.6850 13 -43.9997 14 -43.9688 15 -43.4404 16 -43.4404 17 -98.0880 18 -98.0880 19 -97.7492 20 -97.7492 21 -99.1600 22 -99.1600 23 -98.7620 24 -98.7620 25 -97.2572 26 -96.7581 27 -96.6500 28 -96.6500 29 -98.1110 30 -97.4659 31 -96.4436 32 -96.4436 33 -77.8135 34 -77.8135 35 -77.6767 36 -77.6767 37 -77.7362 38 -77.7362 39 -77.5004 40 -77.5004 41 -77.2166 42 -77.2166 43 -77.2201 44 -77.2201 45 -77.9356 46 -77.9356 47 -77.3368 48 -77.3368 49 -78.0055 50 -80.0857 51 -78.7171 52 -78.7171 53 -77.0515 54 -77.0515 55 -78.8410 56 -78.8410 57 -78.7855 58 -78.7855 59 -79.0520 60 -78.5913 61 -78.5913 62 -78.5609 63 -78.5609 64 -78.7189 65 -78.7189 66 -78.9197 67 -78.9197 68 -78.7097 69 -78.7097 70 -78.1746 71 -78.1746 72 -78.8149 73 -78.8149 74 -78.1607 75 -78.1607 76 -80.0456 77 -76.7871 78 -79.2706 79 -79.2706 80 -77.9150 81 -77.9150 82 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13.60182 3.21434 -0.034616 0.012014 -0.012001 4.34529 5.59514 0.76864 0.065802 0.063896 0.016650 4.34529 10.46046 0.76864 0.065802 -0.063896 0.016650 5.37567 6.67387 1.02579 -0.038960 0.000630 0.040736 5.37567 9.38173 1.02579 -0.038960 -0.000630 0.040736 1.64541 1.44168 0.12160 0.032828 0.067819 -0.016972 1.64541 14.61392 0.12160 0.032828 -0.067819 -0.016972 3.18583 1.82592 0.26172 -0.086032 0.055124 -0.012808 3.18583 14.22968 0.26172 -0.086032 -0.055124 -0.012808 7.97701 1.87734 4.06552 0.002383 -0.076233 0.020741 7.97701 14.17826 4.06552 0.002383 0.076233 0.020741 7.69975 3.03682 3.06532 0.031764 0.045052 -0.009094 7.69975 13.01878 3.06532 0.031764 -0.045052 -0.009094 5.45853 0.00000 5.24319 0.007043 0.000000 0.018098 4.08618 0.00000 6.01503 0.065326 0.000000 0.031187 ----------------------------------------------------------------------------------- total drift: -0.157855 0.000000 -0.203364 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0780438344 eV energy without entropy= -677.0780438344 energy(sigma->0) = -677.07804383 d Force = 0.1540981E-01[ 0.922E-02, 0.216E-01] d Energy = 0.1543563E-01-0.258E-04 d Force = 0.1108343E+02[ 0.111E+02, 0.110E+02] d Ewald = 0.1108364E+02-0.209E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2094653E+00 (-0.8710876E+01) number of electron 559.9999927 magnetization augmentation part 34.7615402 magnetization free energy = -0.667667612288E+03 energy without entropy= -0.667667612288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2324481E+00 (-0.2623193E+00) number of electron 559.9999927 magnetization augmentation part 34.7706154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8127 0.8127 free energy = -0.667900060413E+03 energy without entropy= -0.667900060413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1643417E-01 (-0.5760834E-02) number of electron 559.9999927 magnetization augmentation part 34.7597665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 0.9762 1.7320 free energy = -0.667883626239E+03 energy without entropy= -0.667883626239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3447050E-02 (-0.4389455E-02) number of electron 559.9999927 magnetization augmentation part 34.7539712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.0826 0.9791 0.9791 free energy = -0.667880179189E+03 energy without entropy= -0.667880179189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1451775E-03 (-0.6943719E-03) number of electron 559.9999927 magnetization augmentation part 34.7554356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 2.3850 1.0188 1.0188 0.8355 free energy = -0.667880034012E+03 energy without entropy= -0.667880034012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1274986E-03 (-0.8713595E-04) number of electron 559.9999927 magnetization augmentation part 34.7549529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3256 2.4487 0.9718 0.9718 1.1178 1.1178 free energy = -0.667880161511E+03 energy without entropy= -0.667880161511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3938258E-04 (-0.1591144E-04) number of electron 559.9999927 magnetization augmentation part 34.7549529 magnetization free energy = -0.667880200893E+03 energy without entropy= -0.667880200893E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.4013 3 -38.7374 4 -38.7374 5 -37.8801 6 -39.4330 7 -38.6177 8 -38.6177 9 -43.1952 10 -43.1952 11 -43.6642 12 -43.6642 13 -44.0052 14 -43.9662 15 -43.4389 16 -43.4389 17 -98.0803 18 -98.0803 19 -97.7328 20 -97.7328 21 -99.1422 22 -99.1422 23 -98.7561 24 -98.7561 25 -97.2349 26 -96.7713 27 -96.6562 28 -96.6562 29 -98.1145 30 -97.4710 31 -96.4500 32 -96.4500 33 -77.8630 34 -77.8630 35 -77.6594 36 -77.6594 37 -77.7106 38 -77.7106 39 -77.4694 40 -77.4694 41 -77.1869 42 -77.1869 43 -77.1780 44 -77.1780 45 -77.9766 46 -77.9766 47 -77.3055 48 -77.3055 49 -78.1506 50 -80.1001 51 -78.7167 52 -78.7167 53 -77.0442 54 -77.0442 55 -78.8329 56 -78.8329 57 -78.7669 58 -78.7669 59 -79.0278 60 -78.5492 61 -78.5492 62 -78.5486 63 -78.5486 64 -78.6942 65 -78.6942 66 -78.9406 67 -78.9406 68 -78.7056 69 -78.7056 70 -78.2065 71 -78.2065 72 -78.7698 73 -78.7698 74 -78.1734 75 -78.1734 76 -80.0868 77 -76.7749 78 -79.2924 79 -79.2924 80 -77.8759 81 -77.8759 82 -79.3957 83 -79.3957 84 -79.5109 85 -79.5109 86 -78.4585 87 -42.1489 88 -41.6133 89 -42.8893 90 -44.0484 91 -41.4866 92 -41.4866 93 -42.0575 94 -42.0575 95 -40.7983 96 -40.7983 97 -40.8733 98 -40.8733 99 -42.2803 100 -42.2803 101 -41.7694 102 -41.7694 103 -42.2492 104 -42.2492 105 -41.5408 106 -41.5408 107 -42.1629 108 -42.6171 109 -42.7714 110 -44.1003 111 -40.8745 112 -40.7852 113 -41.9370 114 -41.9370 115 -42.7711 116 -42.7711 117 -41.6934 118 -41.6934 119 -41.7953 120 -41.7953 121 -42.3680 122 -42.3680 123 -42.8592 124 -42.8592 125 -42.9064 126 -42.9064 127 -42.4646 128 -42.4646 129 -42.2805 130 -42.2035 E-fermi : -3.1816 XC(G=0): -4.2392 alpha+bet : -3.3226 Fermi energy: -3.1815816364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1571 2.00000 2 -31.5555 2.00000 3 -31.4682 2.00000 4 -31.4674 2.00000 5 -31.3741 2.00000 6 -31.3740 2.00000 7 -31.1289 2.00000 8 -30.6094 2.00000 9 -27.6704 2.00000 10 -27.6599 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13.60589 3.20751 -0.074440 0.013355 -0.011288 4.33728 5.58651 0.75386 0.116145 0.138777 0.022915 4.33728 10.46909 0.75386 0.116145 -0.138777 0.022915 5.34370 6.67468 1.07716 0.053411 -0.005733 0.130035 5.34370 9.38092 1.07716 0.053411 0.005733 0.130035 1.66549 1.44775 0.09588 0.095830 0.234628 -0.025781 1.66549 14.60785 0.09588 0.095830 -0.234628 -0.025781 3.20020 1.83418 0.25450 -0.119788 0.128385 -0.029615 3.20020 14.22142 0.25450 -0.119788 -0.128385 -0.029615 7.97711 1.87727 4.07033 0.002923 -0.131110 0.042917 7.97711 14.17833 4.07033 0.002923 0.131110 0.042917 7.69924 3.03133 3.07101 0.042535 0.078411 -0.026239 7.69924 13.02427 3.07101 0.042535 -0.078411 -0.026239 5.45584 0.00000 5.21998 -0.054961 0.000000 0.161981 4.07980 0.00000 5.99643 0.230848 0.000000 0.052063 ----------------------------------------------------------------------------------- total drift: -0.272974 0.000000 0.126971 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0729421980 eV energy without entropy= -677.0729421980 energy(sigma->0) = -677.07294220 d Force =-0.4865800E-02[-0.282E-01, 0.184E-01] d Energy =-0.5101636E-02 0.236E-03 d Force = 0.2252883E+02[ 0.228E+02, 0.223E+02] d Ewald = 0.2253115E+02-0.232E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5747666E-01 (-0.3221317E+01) number of electron 559.9999931 magnetization augmentation part 34.7528993 magnetization free energy = -0.667822684853E+03 energy without entropy= -0.667822684853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6599362E-01 (-0.7226291E-01) number of electron 559.9999931 magnetization augmentation part 34.7555328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 0.8868 free energy = -0.667888678471E+03 energy without entropy= -0.667888678471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3333355E-02 (-0.1123417E-02) number of electron 559.9999931 magnetization augmentation part 34.7520047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5533 1.0259 2.0807 free energy = -0.667885345117E+03 energy without entropy= -0.667885345117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8927738E-03 (-0.1251899E-02) number of electron 559.9999931 magnetization augmentation part 34.7506851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.2251 0.9644 0.9143 free energy = -0.667884452343E+03 energy without entropy= -0.667884452343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1011042E-04 (-0.2226470E-03) number of electron 559.9999931 magnetization augmentation part 34.7511124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.4246 1.0573 1.0573 0.8050 free energy = -0.667884442232E+03 energy without entropy= -0.667884442232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9172072E-06 (-0.4648908E-04) number of electron 559.9999931 magnetization augmentation part 34.7511124 magnetization free energy = -0.667884443150E+03 energy without entropy= -0.667884443150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8340 2 -38.4083 3 -38.7337 4 -38.7337 5 -37.8822 6 -39.4274 7 -38.6194 8 -38.6194 9 -43.1969 10 -43.1969 11 -43.6738 12 -43.6738 13 -43.9973 14 -43.9692 15 -43.4369 16 -43.4369 17 -98.0821 18 -98.0821 19 -97.7383 20 -97.7383 21 -99.1490 22 -99.1490 23 -98.7602 24 -98.7602 25 -97.2414 26 -96.7635 27 -96.6509 28 -96.6509 29 -98.1135 30 -97.4675 31 -96.4403 32 -96.4403 33 -77.8283 34 -77.8283 35 -77.6698 36 -77.6698 37 -77.7210 38 -77.7210 39 -77.4831 40 -77.4831 41 -77.1988 42 -77.1988 43 -77.1997 44 -77.1997 45 -77.9503 46 -77.9503 47 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-.287E+02 0.736E-10 0.761E+02 0.782E-12 -.621E-13 -.216E-11 0.287E+02 0.000E+00 -.763E+02 -.103E+00 -.830E-12 0.767E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07522 8.02780 3.83730 0.028467 0.000000 0.016070 4.46282 8.02780 6.35768 0.007349 0.000000 0.066311 5.42287 13.32308 6.35441 -0.009677 0.004313 -0.015810 5.42287 2.73252 6.35441 -0.009677 -0.004313 -0.015810 1.50043 0.00000 8.25198 -0.013625 0.000000 -0.041252 2.91884 0.00000 3.34752 0.014307 0.000000 0.016533 3.10284 4.79201 4.46812 -0.011022 -0.011807 0.022284 3.10284 11.26359 4.46812 -0.011022 0.011807 0.022284 8.82451 11.89893 5.28592 0.045069 0.015307 0.037453 8.82451 4.15667 5.28592 0.045069 -0.015307 0.037453 1.99244 3.52538 1.51087 -0.029341 0.044367 0.082151 1.99244 12.53022 1.51087 -0.029341 -0.044367 0.082151 1.25918 8.02780 1.35168 0.095284 0.000000 0.226343 5.98441 0.00000 1.51812 -0.114250 0.000000 0.001636 6.56087 11.77550 9.22431 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-0.058696 -0.015720 5.45747 0.00000 5.23401 -0.018918 0.000000 0.075336 4.08365 0.00000 6.00767 0.129466 0.000000 0.039562 ----------------------------------------------------------------------------------- total drift: -0.155928 0.000000 -0.103388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0820295196 eV energy without entropy= -677.0820295196 energy(sigma->0) = -677.08202952 d Force = 0.8919472E-02[ 0.811E-03, 0.170E-01] d Energy = 0.9087322E-02-0.168E-03 d Force =-0.1367390E+02[-0.136E+02,-0.138E+02] d Ewald =-0.1367444E+02 0.547E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5712347E-03 (-0.8872283E+00) number of electron 559.9999924 magnetization augmentation part 34.7509457 magnetization free energy = -0.667885013467E+03 energy without entropy= -0.667885013467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1954854E-01 (-0.2192235E-01) number of electron 559.9999924 magnetization augmentation part 34.7542709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8453 0.8453 free energy = -0.667904562006E+03 energy without entropy= -0.667904562006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1278061E-02 (-0.3809505E-03) number of electron 559.9999924 magnetization augmentation part 34.7516549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 1.0018 1.9049 free energy = -0.667903283945E+03 energy without entropy= -0.667903283945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3091733E-03 (-0.4164725E-03) number of electron 559.9999924 magnetization augmentation part 34.7495695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.0815 0.9641 0.9641 free energy = -0.667902974772E+03 energy without entropy= -0.667902974772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2076308E-04 (-0.6959122E-04) number of electron 559.9999924 magnetization augmentation part 34.7495695 magnetization free energy = -0.667902954009E+03 energy without entropy= -0.667902954009E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8293 2 -38.4066 3 -38.7323 4 -38.7323 5 -37.8856 6 -39.4281 7 -38.6184 8 -38.6184 9 -43.1946 10 -43.1946 11 -43.6738 12 -43.6738 13 -43.9890 14 -43.9606 15 -43.4330 16 -43.4330 17 -98.0824 18 -98.0824 19 -97.7449 20 -97.7449 21 -99.1465 22 -99.1465 23 -98.7594 24 -98.7594 25 -97.2379 26 -96.7647 27 -96.6522 28 -96.6522 29 -98.1084 30 -97.4656 31 -96.4427 32 -96.4427 33 -77.8340 34 -77.8340 35 -77.6695 36 -77.6695 37 -77.7197 38 -77.7197 39 -77.4886 40 -77.4886 41 -77.2147 42 -77.2147 43 -77.2097 44 -77.2097 45 -77.9470 46 -77.9470 47 -77.3115 48 -77.3115 49 -78.1140 50 -80.0852 51 -78.7173 52 -78.7173 53 -77.0474 54 -77.0474 55 -78.8344 56 -78.8344 57 -78.7739 58 -78.7739 59 -79.0397 60 -78.5811 61 -78.5811 62 -78.5506 63 -78.5506 64 -78.6987 65 -78.6987 66 -78.9140 67 -78.9140 68 -78.7071 69 -78.7071 70 -78.1775 71 -78.1775 72 -78.7981 73 -78.7981 74 -78.1664 75 -78.1664 76 -80.0639 77 -76.7749 78 -79.2851 79 -79.2851 80 -77.8884 81 -77.8884 82 -79.4004 83 -79.4004 84 -79.5025 85 -79.5025 86 -78.4626 87 -42.0866 88 -41.6394 89 -42.8609 90 -44.0682 91 -41.5054 92 -41.5054 93 -42.0669 94 -42.0669 95 -40.8341 96 -40.8341 97 -40.8972 98 -40.8972 99 -42.3134 100 -42.3134 101 -41.7275 102 -41.7275 103 -42.2438 104 -42.2438 105 -41.5512 106 -41.5512 107 -42.2060 108 -42.6018 109 -42.7191 110 -44.1008 111 -40.8703 112 -40.7733 113 -41.9355 114 -41.9355 115 -42.7550 116 -42.7550 117 -41.7158 118 -41.7158 119 -41.7898 120 -41.7898 121 -42.4074 122 -42.4074 123 -42.8804 124 -42.8804 125 -42.8858 126 -42.8858 127 -42.4509 128 -42.4509 129 -42.3032 130 -42.2330 E-fermi : -3.1818 XC(G=0): -4.2246 alpha+bet : -3.3226 Fermi energy: -3.1817616929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1521 2.00000 2 -31.5563 2.00000 3 -31.4632 2.00000 4 -31.4625 2.00000 5 -31.3749 2.00000 6 -31.3748 2.00000 7 -31.1341 2.00000 8 -30.6147 2.00000 9 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2.00000 109 -11.6780 2.00000 110 -11.6280 2.00000 111 -11.6258 2.00000 112 -11.4355 2.00000 113 -11.3685 2.00000 114 -11.1090 2.00000 115 -11.0891 2.00000 116 -11.0657 2.00000 117 -11.0315 2.00000 118 -10.9902 2.00000 119 -10.9397 2.00000 120 -10.8424 2.00000 121 -10.8050 2.00000 122 -10.6507 2.00000 123 -10.6361 2.00000 124 -10.6065 2.00000 125 -10.5407 2.00000 126 -10.4878 2.00000 127 -10.3704 2.00000 128 -10.3538 2.00000 129 -10.1863 2.00000 130 -10.1245 2.00000 131 -10.0015 2.00000 132 -9.9588 2.00000 133 -9.9360 2.00000 134 -9.9053 2.00000 135 -9.8916 2.00000 136 -9.8248 2.00000 137 -9.8110 2.00000 138 -9.7451 2.00000 139 -9.7158 2.00000 140 -9.6827 2.00000 141 -9.6512 2.00000 142 -9.5194 2.00000 143 -9.4790 2.00000 144 -9.4636 2.00000 145 -9.4482 2.00000 146 -9.3311 2.00000 147 -9.1564 2.00000 148 -9.1540 2.00000 149 -9.0976 2.00000 150 -9.0860 2.00000 151 -9.0373 2.00000 152 -9.0196 2.00000 153 -8.9459 2.00000 154 -8.9302 2.00000 155 -8.8710 2.00000 156 -8.8461 2.00000 157 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-6.1131 2.00000 208 -6.0690 2.00000 209 -6.0420 2.00000 210 -6.0319 2.00000 211 -5.9995 2.00000 212 -5.9975 2.00000 213 -5.9626 2.00000 214 -5.9592 2.00000 215 -5.8345 2.00000 216 -5.8224 2.00000 217 -5.7966 2.00000 218 -5.7377 2.00000 219 -5.7171 2.00000 220 -5.6840 2.00000 221 -5.6696 2.00000 222 -5.5920 2.00000 223 -5.5399 2.00000 224 -5.5185 2.00000 225 -5.4917 2.00000 226 -5.4595 2.00000 227 -5.4246 2.00000 228 -5.4237 2.00000 229 -5.3671 2.00000 230 -5.3459 2.00000 231 -5.3401 2.00000 232 -5.3229 2.00000 233 -5.2367 2.00000 234 -5.2310 2.00000 235 -5.1879 2.00000 236 -5.1393 2.00000 237 -5.1336 2.00000 238 -5.1000 2.00000 239 -5.0908 2.00000 240 -5.0661 2.00000 241 -5.0365 2.00000 242 -4.9582 2.00000 243 -4.9500 2.00000 244 -4.9183 2.00000 245 -4.8640 2.00000 246 -4.8431 2.00000 247 -4.8152 2.00000 248 -4.7795 2.00000 249 -4.7473 2.00000 250 -4.6813 2.00000 251 -4.6503 2.00000 252 -4.6212 2.00000 253 -4.5818 2.00000 254 -4.5735 2.00000 255 -4.5723 2.00000 256 -4.5214 2.00000 257 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0.00000 309 3.4319 0.00000 310 3.4999 0.00000 311 3.5361 0.00000 312 3.5559 0.00000 313 3.6199 0.00000 314 3.6516 0.00000 315 3.6544 0.00000 316 3.6919 0.00000 317 3.7303 0.00000 318 3.7584 0.00000 319 3.7856 0.00000 320 3.7950 0.00000 321 3.8570 0.00000 322 3.9128 0.00000 323 3.9185 0.00000 324 3.9245 0.00000 325 3.9290 0.00000 326 3.9972 0.00000 327 4.0521 0.00000 328 4.0693 0.00000 329 4.0761 0.00000 330 4.1097 0.00000 331 4.1321 0.00000 332 4.1466 0.00000 333 4.1984 0.00000 334 4.2021 0.00000 335 4.2467 0.00000 336 4.2913 0.00000 337 4.2932 0.00000 338 4.3066 0.00000 339 4.3198 0.00000 340 4.3579 0.00000 341 4.3756 0.00000 342 4.4134 0.00000 343 4.4326 0.00000 344 4.4357 0.00000 345 4.4851 0.00000 346 4.5110 0.00000 347 4.5373 0.00000 348 4.5579 0.00000 349 4.5869 0.00000 350 4.6247 0.00000 351 4.6536 0.00000 352 4.6629 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1521 2.00000 2 -31.5563 2.00000 3 -31.4632 2.00000 4 -31.4625 2.00000 5 -31.3749 2.00000 6 -31.3748 2.00000 7 -31.1341 2.00000 8 -30.6147 2.00000 9 -27.6560 2.00000 10 -27.6457 2.00000 11 -27.1554 2.00000 12 -27.1479 2.00000 13 -26.4856 2.00000 14 -26.4855 2.00000 15 -26.1452 2.00000 16 -26.1446 2.00000 17 -24.6387 2.00000 18 -24.6030 2.00000 19 -24.1770 2.00000 20 -24.1731 2.00000 21 -24.0234 2.00000 22 -24.0088 2.00000 23 -23.7797 2.00000 24 -23.7767 2.00000 25 -23.6133 2.00000 26 -23.6058 2.00000 27 -23.5762 2.00000 28 -23.5043 2.00000 29 -23.4738 2.00000 30 -23.4021 2.00000 31 -23.3626 2.00000 32 -23.3169 2.00000 33 -23.3123 2.00000 34 -23.2491 2.00000 35 -23.2459 2.00000 36 -23.1548 2.00000 37 -23.1142 2.00000 38 -23.1138 2.00000 39 -23.0713 2.00000 40 -23.0709 2.00000 41 -22.9470 2.00000 42 -22.9446 2.00000 43 -22.9079 2.00000 44 -22.8305 2.00000 45 -22.6875 2.00000 46 -22.5983 2.00000 47 -22.5414 2.00000 48 -22.4865 2.00000 49 -22.4852 2.00000 50 -22.4080 2.00000 51 -22.4073 2.00000 52 -22.0516 2.00000 53 -22.0510 2.00000 54 -21.9624 2.00000 55 -21.9615 2.00000 56 -21.9527 2.00000 57 -21.9488 2.00000 58 -21.8844 2.00000 59 -21.8710 2.00000 60 -21.6929 2.00000 61 -21.6875 2.00000 62 -21.4630 2.00000 63 -17.7554 2.00000 64 -17.1032 2.00000 65 -16.8529 2.00000 66 -16.4084 2.00000 67 -16.3852 2.00000 68 -16.3406 2.00000 69 -16.2273 2.00000 70 -16.0783 2.00000 71 -15.6885 2.00000 72 -15.6242 2.00000 73 -15.5980 2.00000 74 -15.0852 2.00000 75 -15.0718 2.00000 76 -15.0557 2.00000 77 -15.0545 2.00000 78 -15.0239 2.00000 79 -15.0191 2.00000 80 -15.0021 2.00000 81 -14.9848 2.00000 82 -14.9754 2.00000 83 -14.9655 2.00000 84 -14.9511 2.00000 85 -14.8716 2.00000 86 -14.8646 2.00000 87 -14.8034 2.00000 88 -14.8015 2.00000 89 -14.6394 2.00000 90 -14.6312 2.00000 91 -14.6177 2.00000 92 -14.1815 2.00000 93 -14.1308 2.00000 94 -14.1208 2.00000 95 -13.3176 2.00000 96 -13.0891 2.00000 97 -13.0605 2.00000 98 -12.8702 2.00000 99 -12.6117 2.00000 100 -12.5646 2.00000 101 -12.1898 2.00000 102 -12.1713 2.00000 103 -12.0734 2.00000 104 -12.0107 2.00000 105 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2.00000 154 -8.8938 2.00000 155 -8.8557 2.00000 156 -8.8444 2.00000 157 -8.8329 2.00000 158 -8.7283 2.00000 159 -8.6604 2.00000 160 -8.4596 2.00000 161 -8.4345 2.00000 162 -8.2356 2.00000 163 -8.1144 2.00000 164 -8.0667 2.00000 165 -8.0396 2.00000 166 -7.7782 2.00000 167 -7.6620 2.00000 168 -7.6547 2.00000 169 -7.5582 2.00000 170 -7.4596 2.00000 171 -7.4226 2.00000 172 -7.3559 2.00000 173 -7.3291 2.00000 174 -7.2495 2.00000 175 -7.2480 2.00000 176 -7.1926 2.00000 177 -7.1733 2.00000 178 -7.1325 2.00000 179 -7.1059 2.00000 180 -7.0873 2.00000 181 -6.9985 2.00000 182 -6.9607 2.00000 183 -6.9479 2.00000 184 -6.9084 2.00000 185 -6.9001 2.00000 186 -6.8166 2.00000 187 -6.8121 2.00000 188 -6.7687 2.00000 189 -6.7621 2.00000 190 -6.7080 2.00000 191 -6.6830 2.00000 192 -6.6556 2.00000 193 -6.5850 2.00000 194 -6.5321 2.00000 195 -6.5302 2.00000 196 -6.5296 2.00000 197 -6.5181 2.00000 198 -6.4363 2.00000 199 -6.4023 2.00000 200 -6.3951 2.00000 201 -6.3786 2.00000 202 -6.3198 2.00000 203 -6.2682 2.00000 204 -6.2598 2.00000 205 -6.2481 2.00000 206 -6.2261 2.00000 207 -6.1048 2.00000 208 -6.0420 2.00000 209 -6.0316 2.00000 210 -6.0208 2.00000 211 -6.0013 2.00000 212 -5.9825 2.00000 213 -5.9495 2.00000 214 -5.9337 2.00000 215 -5.8852 2.00000 216 -5.8141 2.00000 217 -5.7941 2.00000 218 -5.7488 2.00000 219 -5.6997 2.00000 220 -5.6858 2.00000 221 -5.6659 2.00000 222 -5.6546 2.00000 223 -5.6228 2.00000 224 -5.5442 2.00000 225 -5.4754 2.00000 226 -5.4606 2.00000 227 -5.4135 2.00000 228 -5.3976 2.00000 229 -5.3611 2.00000 230 -5.3498 2.00000 231 -5.3419 2.00000 232 -5.3226 2.00000 233 -5.2361 2.00000 234 -5.2321 2.00000 235 -5.1752 2.00000 236 -5.1526 2.00000 237 -5.1105 2.00000 238 -5.0922 2.00000 239 -5.0853 2.00000 240 -5.0666 2.00000 241 -5.0456 2.00000 242 -4.9445 2.00000 243 -4.9375 2.00000 244 -4.9181 2.00000 245 -4.8695 2.00000 246 -4.8482 2.00000 247 -4.8072 2.00000 248 -4.7882 2.00000 249 -4.7368 2.00000 250 -4.6884 2.00000 251 -4.6350 2.00000 252 -4.6249 2.00000 253 -4.5816 2.00000 254 -4.5771 2.00000 255 -4.5687 2.00000 256 -4.5280 2.00000 257 -4.4188 2.00000 258 -4.4063 2.00000 259 -4.3870 2.00000 260 -4.3261 2.00000 261 -4.2722 2.00000 262 -4.2256 2.00000 263 -4.2170 2.00000 264 -4.1826 2.00000 265 -4.1594 2.00000 266 -4.1352 2.00000 267 -4.1351 2.00000 268 -4.1105 2.00000 269 -4.0982 2.00000 270 -4.0929 2.00000 271 -4.0361 2.00000 272 -3.9643 2.00000 273 -3.9409 2.00000 274 -3.9088 2.00000 275 -3.8353 2.00000 276 -3.8163 2.00000 277 -3.6722 2.00000 278 -3.5961 2.00000 279 -3.5440 2.00000 280 -3.4416 2.00000 281 0.7820 0.00000 282 0.8822 0.00000 283 1.3725 0.00000 284 1.4134 0.00000 285 1.6900 0.00000 286 1.7784 0.00000 287 1.7977 0.00000 288 1.9206 0.00000 289 2.0227 0.00000 290 2.2920 0.00000 291 2.3041 0.00000 292 2.3388 0.00000 293 2.5928 0.00000 294 2.6243 0.00000 295 2.7165 0.00000 296 2.8273 0.00000 297 2.8540 0.00000 298 2.9772 0.00000 299 3.0102 0.00000 300 3.0680 0.00000 301 3.1735 0.00000 302 3.1812 0.00000 303 3.2013 0.00000 304 3.2116 0.00000 305 3.2898 0.00000 306 3.3249 0.00000 307 3.3360 0.00000 308 3.3924 0.00000 309 3.4173 0.00000 310 3.4906 0.00000 311 3.5327 0.00000 312 3.5739 0.00000 313 3.5897 0.00000 314 3.6526 0.00000 315 3.6670 0.00000 316 3.7115 0.00000 317 3.7463 0.00000 318 3.7768 0.00000 319 3.8063 0.00000 320 3.8281 0.00000 321 3.8387 0.00000 322 3.9161 0.00000 323 3.9332 0.00000 324 3.9407 0.00000 325 3.9532 0.00000 326 3.9664 0.00000 327 4.0244 0.00000 328 4.0699 0.00000 329 4.0915 0.00000 330 4.1025 0.00000 331 4.1081 0.00000 332 4.1512 0.00000 333 4.1535 0.00000 334 4.1714 0.00000 335 4.1851 0.00000 336 4.2525 0.00000 337 4.2650 0.00000 338 4.2719 0.00000 339 4.2935 0.00000 340 4.3286 0.00000 341 4.3416 0.00000 342 4.4250 0.00000 343 4.4404 0.00000 344 4.4459 0.00000 345 4.5181 0.00000 346 4.5199 0.00000 347 4.5390 0.00000 348 4.5915 0.00000 349 4.5921 0.00000 350 4.6201 0.00000 351 4.6382 0.00000 352 4.6622 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.612 -0.604 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.604 -1.660 -0.000 0.000 -0.004 -0.000 0.000 -0.004 -0.000 -0.000 -17.670 -0.000 -0.000 -17.391 -0.000 -0.000 -0.000 0.000 -0.000 -17.671 0.001 -0.000 -17.392 0.001 -0.002 -0.004 -0.000 0.001 -17.666 -0.000 0.001 -17.387 -0.000 -0.000 -17.391 -0.000 -0.000 -17.110 -0.000 -0.000 -0.000 0.000 -0.000 -17.392 0.001 -0.000 -17.111 0.001 -0.002 -0.004 -0.000 0.001 -17.387 -0.000 0.001 -17.106 -0.000 -0.000 -0.003 0.000 -0.000 -0.003 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.001 0.000 0.000 -0.003 0.000 0.000 -0.003 0.000 0.002 0.000 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 0.001 -0.052 0.000 -0.002 0.053 0.000 0.000 0.001 -0.001 -0.001 -0.005 0.244 0.000 -0.049 0.197 0.000 0.047 -0.165 0.000 0.000 -0.008 -0.001 0.010 0.000 0.000 3.236 0.000 0.000 -1.257 0.000 0.000 0.046 0.021 0.000 0.000 0.000 0.001 -0.049 0.000 3.074 -0.030 0.000 -1.110 0.039 0.000 0.000 -0.035 -0.004 -0.006 -0.052 0.197 0.000 -0.030 3.767 0.000 0.039 -1.742 0.000 0.000 -0.042 0.003 0.029 0.000 0.000 -1.257 0.000 0.000 1.289 0.000 0.000 -0.038 -0.018 0.000 0.000 0.000 -0.002 0.047 0.000 -1.110 0.039 0.000 1.156 -0.048 0.000 0.000 0.032 0.007 0.004 0.053 -0.165 0.000 0.039 -1.742 0.000 -0.048 1.728 0.000 0.000 0.035 -0.003 -0.020 0.000 0.000 0.046 0.000 0.000 -0.038 0.000 0.000 0.010 -0.000 0.000 0.000 0.000 0.000 0.000 0.021 0.000 0.000 -0.018 0.000 0.000 -0.000 0.003 0.000 0.000 0.000 0.001 -0.008 0.000 -0.035 -0.042 0.000 0.032 0.035 0.000 0.000 0.008 -0.003 -0.001 -0.001 -0.001 0.000 -0.004 0.003 0.000 0.007 -0.003 0.000 0.000 -0.003 0.005 0.001 -0.001 0.010 0.000 -0.006 0.029 0.000 0.004 -0.020 0.000 0.000 -0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252098 Edisp (eV): -9.19586 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 96773.62615 96018.02069************ 0.00000 0.00000 852.55075 Hartree105756.55362105690.27134-94972.69426 -0.00000 -0.00000 490.74570 E(xc) -2504.41366 -2508.14094 -2507.12797 0.00000 0.00000 3.15524 Local ************************195917.84934 -0.00000 0.00000 -1245.20060 n-local -663.54391 -681.06320 -678.59662 -0.00000 0.00000 -4.45243 augment 148.57037 164.29562 161.80471 -0.00000 0.00000 -5.59842 Kinetic 10086.44261 10337.57683 10276.41613 0.00000 -0.00001 -92.36006 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.47812 -9.64421 -8.20243 0.00000 -0.00000 0.44130 ------------------------------------------------------------------------------------- Total -4.98488 4.27127 -0.36121 0.00000 0.00000 -0.71853 in kB -2.25246 1.93001 -0.16322 0.00000 0.00000 -0.32467 external pressure = -0.16 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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-0.010770 1.79155 2.32397 4.07111 -0.031211 -0.011949 -0.005218 1.79155 13.73163 4.07111 -0.031211 0.011949 -0.005218 0.44087 2.45084 3.20945 -0.057150 -0.013714 -0.011834 0.44087 13.60476 3.20945 -0.057150 0.013714 -0.011834 4.34005 5.58949 0.75829 0.084752 0.082510 0.025323 4.34005 10.46611 0.75829 0.084752 -0.082510 0.025323 5.35306 6.67445 1.06253 -0.004440 -0.007068 0.073655 5.35306 9.38115 1.06253 -0.004440 0.007068 0.073655 1.65990 1.44666 0.10330 0.040466 0.128284 -0.021925 1.65990 14.60894 0.10330 0.040466 -0.128284 -0.021925 3.19547 1.83220 0.25651 -0.073980 0.078218 -0.019308 3.19547 14.22340 0.25651 -0.073980 -0.078218 -0.019308 7.97709 1.87679 4.06907 0.010524 -0.086646 0.026142 7.97709 14.17881 4.06907 0.010524 0.086646 0.026142 7.69958 3.03325 3.06926 0.029782 0.066319 -0.027832 7.69958 13.02235 3.06926 0.029782 -0.066319 -0.027832 5.45653 0.00000 5.22717 -0.029718 0.000000 0.096987 4.08234 0.00000 6.00208 0.132618 0.000000 0.035943 ----------------------------------------------------------------------------------- total drift: -0.196821 0.000000 0.154875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0988158900 eV energy without entropy= -677.0988158900 energy(sigma->0) = -677.09881589 d Force = 0.1666972E-01[ 0.155E-01, 0.178E-01] d Energy = 0.1678637E-01-0.117E-03 d Force = 0.1469461E+02[ 0.147E+02, 0.147E+02] d Ewald = 0.1469468E+02-0.629E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016786 1 .order -0.016670 -0.017791 -0.015549 (g-gl).g = 0.170E+00 g.g = 0.168E+00 gl.gl = 0.931E-01 g(Force) = 0.168E+00 g(Stress)= 0.000E+00 ortho =-0.212E-02 gamma = 1.82385 trial = 0.10830 opt step = 0.43321 (harmonic = 0.85937) maximal distance =0.06567054 next E = -677.152614 (d E = -0.07058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1550308E+00 (-0.7936229E+01) number of electron 559.9999921 magnetization augmentation part 34.7514026 magnetization free energy = -0.667747943967E+03 energy without entropy= -0.667747943967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2103676E+00 (-0.2369065E+00) number of electron 559.9999920 magnetization augmentation part 34.7662187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8041 0.8041 free energy = -0.667958311591E+03 energy without entropy= -0.667958311591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1469731E-01 (-0.4844322E-02) number of electron 559.9999920 magnetization augmentation part 34.7530573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 0.9838 1.7308 free energy = -0.667943614285E+03 energy without entropy= -0.667943614285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3260078E-02 (-0.4143336E-02) number of electron 559.9999921 magnetization augmentation part 34.7436398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.0057 0.9930 0.9930 free energy = -0.667940354207E+03 energy without entropy= -0.667940354207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2336269E-03 (-0.6792512E-03) number of electron 559.9999921 magnetization augmentation part 34.7463527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3937 1.0201 1.0201 0.8342 free energy = -0.667940120580E+03 energy without entropy= -0.667940120580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1097282E-03 (-0.8282054E-04) number of electron 559.9999921 magnetization augmentation part 34.7462410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.4458 0.9549 0.9549 1.1143 1.1143 free energy = -0.667940230308E+03 energy without entropy= -0.667940230308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9862772E-05 (-0.1348547E-04) number of electron 559.9999921 magnetization augmentation part 34.7462410 magnetization free energy = -0.667940240171E+03 energy without entropy= -0.667940240171E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8080 2 -38.3941 3 -38.7275 4 -38.7275 5 -37.8955 6 -39.4330 7 -38.6108 8 -38.6108 9 -43.1845 10 -43.1845 11 -43.6708 12 -43.6708 13 -43.9564 14 -43.9312 15 -43.4181 16 -43.4181 17 -98.0823 18 -98.0823 19 -97.7601 20 -97.7601 21 -99.1325 22 -99.1325 23 -98.7567 24 -98.7567 25 -97.2209 26 -96.7734 27 -96.6556 28 -96.6556 29 -98.0921 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-0.014500 7.97722 1.87520 4.07404 0.033447 -0.055793 0.022292 7.97722 14.18040 4.07404 0.033447 0.055793 0.022292 7.69966 3.02904 3.07434 0.010919 0.088707 -0.057906 7.69966 13.02656 3.07434 0.010919 -0.088707 -0.057906 5.45372 0.00000 5.20665 -0.062033 0.000000 0.157596 4.07841 0.00000 5.98532 0.135111 0.000000 0.029898 ----------------------------------------------------------------------------------- total drift: -0.229710 0.000000 0.064860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1316587287 eV energy without entropy= -677.1316587287 energy(sigma->0) = -677.13165873 d Force = 0.3343911E-01[ 0.202E-01, 0.466E-01] d Energy = 0.3284284E-01 0.596E-03 d Force = 0.4430898E+02[ 0.445E+02, 0.441E+02] d Ewald = 0.4431107E+02-0.209E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1019372E+01 (-0.3122963E+02) number of electron 560.0000048 magnetization augmentation part 34.7500012 magnetization free energy = -0.666920858514E+03 energy without entropy= -0.666920858514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1109106E+01 (-0.1255764E+01) number of electron 560.0000048 magnetization augmentation part 34.7968830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7400 0.7400 free energy = -0.668029964708E+03 energy without entropy= -0.668029964708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8625466E-01 (-0.3002882E-01) number of electron 560.0000048 magnetization augmentation part 34.7575925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 1.0191 1.4624 free energy = -0.667943710050E+03 energy without entropy= -0.667943710050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1612538E-01 (-0.2478956E-01) number of electron 560.0000048 magnetization augmentation part 34.7277225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 1.7747 1.0054 1.0054 free energy = -0.667927584671E+03 energy without entropy= -0.667927584671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2043114E-02 (-0.3308105E-02) number of electron 560.0000048 magnetization augmentation part 34.7349310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3123 2.3963 1.0068 1.0068 0.8393 free energy = -0.667925541556E+03 energy without entropy= -0.667925541556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6900028E-03 (-0.5617641E-03) number of electron 560.0000048 magnetization augmentation part 34.7339878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 2.4526 0.9900 0.9900 1.0467 1.0467 free energy = -0.667926231559E+03 energy without entropy= -0.667926231559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4253547E-05 (-0.6710306E-04) number of electron 560.0000048 magnetization augmentation part 34.7339878 magnetization free energy = -0.667926235813E+03 energy without entropy= -0.667926235813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7665 2 -38.3705 3 -38.7185 4 -38.7185 5 -37.9144 6 -39.4419 7 -38.5956 8 -38.5956 9 -43.1650 10 -43.1650 11 -43.6647 12 -43.6647 13 -43.8918 14 -43.8738 15 -43.3856 16 -43.3856 17 -98.0820 18 -98.0820 19 -97.7899 20 -97.7899 21 -99.1049 22 -99.1049 23 -98.7505 24 -98.7505 25 -97.1874 26 -96.7990 27 -96.6617 28 -96.6617 29 -98.0585 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0.23536 0.134089 -0.033282 -0.003524 7.97749 1.87203 4.08396 0.079013 0.005272 0.013110 7.97749 14.18357 4.08396 0.079013 -0.005272 0.013110 7.69984 3.02062 3.08450 -0.027195 0.133363 -0.120510 7.69984 13.03498 3.08450 -0.027195 -0.133363 -0.120510 5.44810 0.00000 5.16562 -0.126680 0.000000 0.278391 4.07055 0.00000 5.95179 0.142123 0.000000 0.017631 ----------------------------------------------------------------------------------- total drift: -0.217098 0.000000 0.093061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1121710987 eV energy without entropy= -677.1121710987 energy(sigma->0) = -677.11217110 d Force =-0.1897516E-01[-0.784E-01, 0.405E-01] d Energy =-0.1948763E-01 0.512E-03 d Force = 0.8952980E+02[ 0.901E+02, 0.890E+02] d Ewald = 0.8955201E+02-0.222E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2652149E+00 (-0.1401775E+02) number of electron 559.9999931 magnetization augmentation part 34.7540286 magnetization free energy = -0.667661016666E+03 energy without entropy= -0.667661016666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3107550E+00 (-0.3339546E+00) number of electron 559.9999931 magnetization augmentation part 34.7561831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 0.8739 free energy = -0.667971771634E+03 energy without entropy= -0.667971771634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1616197E-01 (-0.5076786E-02) number of electron 559.9999931 magnetization augmentation part 34.7458160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4998 1.0271 1.9725 free energy = -0.667955609669E+03 energy without entropy= -0.667955609669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5561024E-02 (-0.5242046E-02) number of electron 559.9999931 magnetization augmentation part 34.7433831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 2.1140 1.0132 0.9188 free energy = -0.667950048645E+03 energy without entropy= -0.667950048645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9489455E-04 (-0.9948567E-03) number of electron 559.9999931 magnetization augmentation part 34.7441775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 2.3788 1.0692 1.0692 0.8064 free energy = -0.667950143540E+03 energy without entropy= -0.667950143540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5583971E-04 (-0.1578869E-03) number of electron 559.9999931 magnetization augmentation part 34.7432663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3017 2.3918 0.9544 0.9544 1.1039 1.1039 free energy = -0.667950199379E+03 energy without entropy= -0.667950199379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.1809993E-04 (-0.1766211E-04) number of electron 559.9999931 magnetization augmentation part 34.7432663 magnetization free energy = -0.667950181279E+03 energy without entropy= -0.667950181279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7842 2 -38.3826 3 -38.7217 4 -38.7217 5 -37.9031 6 -39.4358 7 -38.6004 8 -38.6004 9 -43.1735 10 -43.1735 11 -43.6623 12 -43.6623 13 -43.9199 14 -43.9046 15 -43.4084 16 -43.4084 17 -98.0824 18 -98.0824 19 -97.7715 20 -97.7715 21 -99.1119 22 -99.1119 23 -98.7489 24 -98.7489 25 -97.2044 26 -96.7881 27 -96.6563 28 -96.6563 29 -98.0752 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0.74233 -0.031863 0.000000 -0.044448 5.57174 6.28513 3.53121 -0.023169 0.000320 0.020936 5.57174 9.77047 3.53121 -0.023169 -0.000320 0.020936 4.67709 11.95274 8.77971 -0.196012 0.017830 0.012779 4.67709 4.10286 8.77971 -0.196012 -0.017830 0.012779 8.42461 11.72706 8.42536 -0.043496 -0.138651 0.017382 8.42461 4.32854 8.42536 -0.043496 0.138651 0.017382 7.06381 13.65259 8.61724 0.101011 -0.012198 -0.048807 7.06381 2.40301 8.61724 0.101011 0.012198 -0.048807 9.52122 13.91569 8.74385 0.033694 0.052175 -0.032727 9.52122 2.13991 8.74385 0.033694 -0.052175 -0.032727 4.12422 9.57160 8.82889 0.140287 -0.206710 0.232763 4.12422 6.48400 8.82889 0.140287 0.206710 0.232763 2.37387 11.22141 8.33280 0.014860 0.086445 0.100758 2.37387 4.83419 8.33280 0.014860 -0.086445 0.100758 8.44520 13.37887 6.60952 0.012444 0.011189 0.078869 8.44520 2.67673 6.60952 0.012444 -0.011189 0.078869 4.15935 10.77671 6.72164 0.012823 0.049632 0.191977 4.15935 5.27889 6.72164 0.012823 -0.049632 0.191977 -0.75130 8.02780 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-0.010263 7.97731 1.87412 4.07741 0.049035 -0.034709 0.018947 7.97731 14.18148 4.07741 0.049035 0.034709 0.018947 7.69972 3.02617 3.07780 -0.001365 0.104339 -0.079438 7.69972 13.02943 3.07780 -0.001365 -0.104339 -0.079438 5.45181 0.00000 5.19269 -0.084236 0.000000 0.198403 4.07573 0.00000 5.97391 0.137563 0.000000 0.024836 ----------------------------------------------------------------------------------- total drift: -0.272789 -0.000000 0.046203 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1392592200 eV energy without entropy= -677.1392592200 energy(sigma->0) = -677.13925922 d Force = 0.2464521E-01[-0.243E-02, 0.517E-01] d Energy = 0.2708812E-01-0.244E-02 d Force =-0.5919492E+02[-0.590E+02,-0.594E+02] d Ewald =-0.5920158E+02 0.666E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2303955E-01 (-0.2422608E+01) number of electron 559.9999987 magnetization augmentation part 34.7441543 magnetization free energy = -0.667927159827E+03 energy without entropy= -0.667927159827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5629859E-01 (-0.6327795E-01) number of electron 559.9999987 magnetization augmentation part 34.7520737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 0.8685 free energy = -0.667983458419E+03 energy without entropy= -0.667983458419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3595364E-02 (-0.1236064E-02) number of electron 559.9999987 magnetization augmentation part 34.7450271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4410 0.9962 1.8858 free energy = -0.667979863055E+03 energy without entropy= -0.667979863055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7055849E-03 (-0.1084874E-02) number of electron 559.9999987 magnetization augmentation part 34.7405105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.1601 0.9698 0.9698 free energy = -0.667979157470E+03 energy without entropy= -0.667979157470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6183072E-04 (-0.1800474E-03) number of electron 559.9999987 magnetization augmentation part 34.7419309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 2.4040 1.0399 1.0399 0.8240 free energy = -0.667979095640E+03 energy without entropy= -0.667979095640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1301453E-04 (-0.3253748E-04) number of electron 559.9999987 magnetization augmentation part 34.7419309 magnetization free energy = -0.667979108654E+03 energy without entropy= -0.667979108654E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7845 2 -38.3880 3 -38.7263 4 -38.7263 5 -37.9036 6 -39.4339 7 -38.6099 8 -38.6099 9 -43.1712 10 -43.1712 11 -43.6730 12 -43.6730 13 -43.9247 14 -43.9052 15 -43.3942 16 -43.3942 17 -98.0828 18 -98.0828 19 -97.7719 20 -97.7719 21 -99.1248 22 -99.1248 23 -98.7604 24 -98.7604 25 -97.2110 26 -96.7911 27 -96.6565 28 -96.6565 29 -98.0683 30 -97.4233 31 -96.4557 32 -96.4557 33 -77.8329 34 -77.8329 35 -77.6782 36 -77.6782 37 -77.7250 38 -77.7250 39 -77.4975 40 -77.4975 41 -77.2550 42 -77.2550 43 -77.2635 44 -77.2635 45 -77.9194 46 -77.9194 47 -77.3062 48 -77.3062 49 -78.4908 50 -80.0422 51 -78.7496 52 -78.7496 53 -77.0661 54 -77.0661 55 -78.7773 56 -78.7773 57 -78.7678 58 -78.7678 59 -79.0565 60 -78.6203 61 -78.6203 62 -78.5289 63 -78.5289 64 -78.6662 65 -78.6662 66 -78.8539 67 -78.8539 68 -78.7108 69 -78.7108 70 -78.1460 71 -78.1460 72 -78.8075 73 -78.8075 74 -78.1431 75 -78.1431 76 -80.0504 77 -76.7640 78 -79.3295 79 -79.3295 80 -77.8036 81 -77.8036 82 -79.4091 83 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0.056129 5.42196 13.32875 6.36818 -0.021852 0.019102 -0.028077 5.42196 2.72685 6.36818 -0.021852 -0.019102 -0.028077 1.50448 0.00000 8.24256 -0.022646 0.000000 -0.035367 2.91026 0.00000 3.32429 0.060057 0.000000 0.032985 3.11338 4.79350 4.46678 -0.011664 -0.012576 0.034995 3.11338 11.26210 4.46678 -0.011664 0.012576 0.034995 8.83134 11.91505 5.29828 0.062323 -0.043878 -0.001910 8.83134 4.14055 5.29828 0.062323 0.043878 -0.001910 2.01177 3.52317 1.50938 -0.082322 0.054215 0.003378 2.01177 12.53243 1.50938 -0.082322 -0.054215 0.003378 1.26603 8.02780 1.35532 0.117831 0.000000 0.123681 5.98634 0.00000 1.50034 0.049438 0.000000 0.033064 6.55334 11.74741 9.21360 0.274416 0.080440 0.004332 6.55334 4.30819 9.21360 0.274416 -0.080440 0.004332 8.42833 13.20934 8.11228 -0.038612 -0.025796 0.012246 8.42833 2.84626 8.11228 -0.038612 0.025796 0.012246 3.78371 10.84427 8.16672 0.046125 -0.058952 -0.144687 3.78371 5.21133 8.16672 0.046125 0.058952 -0.144687 0.24548 5.36839 2.22674 0.012514 0.035268 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-0.033053 -0.028731 4.12767 9.56584 8.82836 0.112019 -0.044788 0.122662 4.12767 6.48976 8.82836 0.112019 0.044788 0.122662 2.37385 11.21684 8.33598 0.021547 0.095212 0.067958 2.37385 4.83876 8.33598 0.021547 -0.095212 0.067958 8.44719 13.38136 6.61055 -0.024423 0.006332 0.139687 8.44719 2.67424 6.61055 -0.024423 -0.006332 0.139687 4.15822 10.77600 6.72332 0.038417 0.047073 0.044458 4.15822 5.27960 6.72332 0.038417 -0.047073 0.044458 -0.79503 8.02780 9.60620 -0.059696 0.000000 0.134355 2.30949 8.02780 -0.31545 0.139043 0.000000 0.016692 7.18509 10.86374 5.71950 0.027202 -0.050415 -0.011512 7.18509 5.19186 5.71950 0.027202 0.050415 -0.011512 2.77205 14.05654 9.59662 -0.021308 -0.071387 -0.029287 2.77205 1.99906 9.59662 -0.021308 0.071387 -0.029287 6.53293 9.89610 9.92636 -0.042010 0.126856 -0.079334 6.53293 6.15950 9.92636 -0.042010 -0.126856 -0.079334 0.79009 10.97586 6.15788 0.013631 -0.041156 -0.013924 0.79009 5.07974 6.15788 0.013631 0.041156 -0.013924 2.74345 8.02780 2.66129 -0.088164 0.000000 -0.279902 3.99934 3.76181 1.68454 0.002278 -0.026926 -0.029953 3.99934 12.29379 1.68454 0.002278 0.026926 -0.029953 9.53243 4.18326 1.39229 -0.013511 -0.042564 -0.046878 9.53243 11.87234 1.39229 -0.013511 0.042564 -0.046878 1.75729 5.39683 2.28180 0.006697 -0.064673 0.015363 1.75729 10.65877 2.28180 0.006697 0.064673 0.015363 9.42415 6.66044 1.60328 0.018327 -0.049607 -0.053453 9.42415 9.39516 1.60328 0.018327 0.049607 -0.053453 4.62900 1.42845 1.45413 -0.087261 0.097913 -0.051507 4.62900 14.62715 1.45413 -0.087261 -0.097913 -0.051507 6.35433 3.08199 1.92292 0.038688 0.045482 -0.020842 6.35433 12.97361 1.92292 0.038688 -0.045482 -0.020842 9.26230 5.29679 3.58051 0.001426 0.010557 0.028608 9.26230 10.75881 3.58051 0.001426 -0.010557 0.028608 4.69221 2.50032 3.64082 -0.087986 -0.001078 0.046080 4.69221 13.55528 3.64082 -0.087986 0.001078 0.046080 7.20828 0.00000 -0.03122 0.153043 0.000000 -0.048076 5.34186 0.00000 10.32673 -0.011263 0.000000 0.008676 1.44642 2.44351 3.09937 -0.059959 0.002520 0.065400 1.44642 13.61209 3.09937 -0.059959 -0.002520 0.065400 4.59342 6.49140 0.50012 0.014654 0.026011 -0.049312 4.59342 9.56420 0.50012 0.014654 -0.026011 -0.049312 2.33993 2.23960 0.01817 -0.019352 -0.095709 -0.070562 2.33993 13.81600 0.01817 -0.019352 0.095709 -0.070562 8.30816 2.76904 3.83069 0.006495 -0.068022 -0.009183 8.30816 13.28656 3.83069 0.006495 0.068022 -0.009183 5.04963 0.00000 6.08336 0.007680 0.000000 -0.042045 0.11067 8.02780 9.97498 -0.253549 0.000000 -0.083381 -0.71037 8.02780 8.62553 -0.089899 0.000000 0.013594 3.29936 8.02780 -0.18618 -0.120065 0.000000 0.063648 2.10956 8.02780 -1.26250 0.034148 0.000000 0.017750 6.61362 10.51400 4.95597 -0.048352 0.085772 -0.035277 6.61362 5.54160 4.95597 -0.048352 -0.085772 -0.035277 7.30269 10.06188 6.29516 0.016235 -0.008626 0.061932 7.30269 5.99372 6.29516 0.016235 0.008626 0.061932 3.49307 13.42283 9.40450 0.019545 0.006618 0.028519 3.49307 2.63277 9.40450 0.019545 -0.006618 0.028519 1.96601 13.52482 9.43926 0.027724 0.011111 0.007656 1.96601 2.53078 9.43926 0.027724 -0.011111 0.007656 7.29381 9.29083 9.75244 -0.063839 -0.036752 0.050531 7.29381 6.76477 9.75244 -0.063839 0.036752 0.050531 5.66257 9.53063 9.56396 0.088820 -0.113510 0.060418 5.66257 6.52497 9.56396 0.088820 0.113510 0.060418 0.88474 9.99909 6.01662 -0.006898 0.049119 -0.034106 0.88474 6.05651 6.01662 -0.006898 -0.049119 -0.034106 1.26653 11.17033 7.02131 0.042139 0.016820 0.012315 1.26653 4.88527 7.02131 0.042139 -0.016820 0.012315 2.51370 8.02780 3.62739 -0.004684 0.000000 0.131065 3.71167 8.02780 2.53106 0.001621 0.000000 0.077354 8.21528 0.00000 0.08057 -0.015796 0.000000 0.109301 7.00486 0.00000 -0.97785 0.005100 0.000000 -0.029784 5.80988 0.00000 9.47368 0.011930 0.000000 0.027814 4.39265 0.00000 10.10731 -0.010006 0.000000 0.009425 1.80732 2.30857 4.05788 -0.032376 0.023761 0.032370 1.80732 13.74703 4.05788 -0.032376 -0.023761 0.032370 0.46062 2.44172 3.19478 -0.064994 -0.022057 -0.001942 0.46062 13.61388 3.19478 -0.064994 0.022057 -0.001942 4.32766 5.57616 0.72872 0.128306 0.124941 0.063987 4.32766 10.47944 0.72872 0.128306 -0.124941 0.063987 5.28527 6.67526 1.17222 -0.153799 -0.105412 -0.047653 5.28527 9.38034 1.17222 -0.153799 0.105412 -0.047653 1.70331 1.46508 0.04878 -0.105337 0.020336 -0.015025 1.70331 14.59052 0.04878 -0.105337 -0.020336 -0.015025 3.22236 1.85293 0.24069 0.074711 0.026704 -0.006664 3.22236 14.20267 0.24069 0.074711 -0.026704 -0.006664 7.97790 1.87289 4.08033 0.049827 -0.034667 0.017130 7.97790 14.18271 4.08033 0.049827 0.034667 0.017130 7.69976 3.02496 3.07975 0.025400 0.090855 -0.044942 7.69976 13.03064 3.07975 0.025400 -0.090855 -0.044942 5.44939 0.00000 5.18353 -0.041732 0.000000 0.079681 4.07502 0.00000 5.96498 0.073469 0.000000 0.008858 ----------------------------------------------------------------------------------- total drift: -0.238136 0.000000 0.035885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1670236380 eV energy without entropy= -677.1670236380 energy(sigma->0) = -677.16702364 d Force = 0.2729018E-01[ 0.188E-01, 0.357E-01] d Energy = 0.2776442E-01-0.474E-03 d Force = 0.3503480E+02[ 0.351E+02, 0.350E+02] d Ewald = 0.3503508E+02-0.285E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027764 1 .order -0.027290 -0.035739 -0.018841 (g-gl).g = 0.138E+00 g.g = 0.160E+00 gl.gl = 0.168E+00 g(Force) = 0.160E+00 g(Stress)= 0.000E+00 ortho = 0.568E-02 gamma = 0.81855 trial = 0.21752 opt step = 0.40245 (harmonic = 0.46007) maximal distance =0.04978968 next E = -677.175324 (d E = -0.03607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2579253E-01 (-0.1758289E+01) number of electron 560.0000011 magnetization augmentation part 34.7424347 magnetization free energy = -0.667953303115E+03 energy without entropy= -0.667953303115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4040825E-01 (-0.4539209E-01) number of electron 560.0000011 magnetization augmentation part 34.7489056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8798 0.8798 free energy = -0.667993711361E+03 energy without entropy= -0.667993711361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2537747E-02 (-0.8785164E-03) number of electron 560.0000011 magnetization augmentation part 34.7431323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 1.0019 1.9014 free energy = -0.667991173613E+03 energy without entropy= -0.667991173613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5682562E-03 (-0.7701290E-03) number of electron 560.0000011 magnetization augmentation part 34.7396072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.1638 0.9596 0.9596 free energy = -0.667990605357E+03 energy without entropy= -0.667990605357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3498707E-04 (-0.1269960E-03) number of electron 560.0000011 magnetization augmentation part 34.7406477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.4112 1.0361 1.0361 0.8260 free energy = -0.667990570370E+03 energy without entropy= -0.667990570370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3075755E-04 (-0.2586406E-04) number of electron 560.0000011 magnetization augmentation part 34.7406477 magnetization free energy = -0.667990601128E+03 energy without entropy= -0.667990601128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7842 2 -38.3922 3 -38.7302 4 -38.7302 5 -37.9045 6 -39.4332 7 -38.6184 8 -38.6184 9 -43.1693 10 -43.1693 11 -43.6820 12 -43.6820 13 -43.9262 14 -43.9040 15 -43.3798 16 -43.3798 17 -98.0832 18 -98.0832 19 -97.7702 20 -97.7702 21 -99.1336 22 -99.1336 23 -98.7693 24 -98.7693 25 -97.2166 26 -96.7988 27 -96.6571 28 -96.6571 29 -98.0613 30 -97.4099 31 -96.4691 32 -96.4691 33 -77.8105 34 -77.8105 35 -77.6807 36 -77.6807 37 -77.7415 38 -77.7415 39 -77.4884 40 -77.4884 41 -77.2264 42 -77.2264 43 -77.2674 44 -77.2674 45 -77.9109 46 -77.9109 47 -77.3424 48 -77.3424 49 -78.5657 50 -80.0406 51 -78.7629 52 -78.7629 53 -77.0657 54 -77.0657 55 -78.7451 56 -78.7451 57 -78.7702 58 -78.7702 59 -79.0711 60 -78.6358 61 -78.6358 62 -78.5357 63 -78.5357 64 -78.6758 65 -78.6758 66 -78.8646 67 -78.8646 68 -78.7226 69 -78.7226 70 -78.1635 71 -78.1635 72 -78.8075 73 -78.8075 74 -78.1252 75 -78.1252 76 -80.0521 77 -76.7633 78 -79.3384 79 -79.3384 80 -77.7929 81 -77.7929 82 -79.4139 83 -79.4139 84 -79.4556 85 -79.4556 86 -78.4505 87 -42.4580 88 -41.9559 89 -42.7772 90 -44.0776 91 -41.6196 92 -41.6196 93 -42.1446 94 -42.1446 95 -40.9139 96 -40.9139 97 -40.9661 98 -40.9661 99 -42.1305 100 -42.1305 101 -41.6290 102 -41.6290 103 -42.2026 104 -42.2026 105 -41.5938 106 -41.5938 107 -42.3184 108 -42.6442 109 -42.6576 110 -44.0951 111 -40.8490 112 -40.7491 113 -41.9794 114 -41.9794 115 -42.8049 116 -42.8049 117 -41.6854 118 -41.6854 119 -41.5673 120 -41.5673 121 -42.4813 122 -42.4813 123 -42.9469 124 -42.9469 125 -42.8274 126 -42.8274 127 -42.3982 128 -42.3982 129 -42.3113 130 -42.2671 E-fermi : -3.1866 XC(G=0): -4.2327 alpha+bet : -3.3226 Fermi energy: -3.1865908574 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1587 2.00000 2 -31.5132 2.00000 3 -31.4607 2.00000 4 -31.4600 2.00000 5 -31.3751 2.00000 6 -31.3750 2.00000 7 -31.1213 2.00000 8 -30.6328 2.00000 9 -27.5994 2.00000 10 -27.5893 2.00000 11 -27.1279 2.00000 12 -27.1200 2.00000 13 -26.4732 2.00000 14 -26.4730 2.00000 15 -26.1085 2.00000 16 -26.1076 2.00000 17 -24.5846 2.00000 18 -24.5710 2.00000 19 -24.1288 2.00000 20 -24.1252 2.00000 21 -24.0883 2.00000 22 -24.0747 2.00000 23 -23.8196 2.00000 24 -23.8186 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-0.166316 -0.060137 -0.013024 1.71214 14.58592 0.03726 -0.166316 0.060137 -0.013024 3.22826 1.85762 0.23732 0.100364 0.004010 -0.004324 3.22826 14.19798 0.23732 0.100364 -0.004010 -0.004324 7.97840 1.87184 4.08281 0.050464 -0.034224 0.015139 7.97840 14.18376 4.08281 0.050464 0.034224 0.015139 7.69979 3.02393 3.08141 0.048289 0.079031 -0.015577 7.69979 13.03167 3.08141 0.048289 -0.079031 -0.015577 5.44733 0.00000 5.17574 -0.004916 0.000000 -0.022995 4.07442 0.00000 5.95739 0.020423 0.000000 -0.004552 ----------------------------------------------------------------------------------- total drift: -0.215889 0.000000 0.053149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1778041664 eV energy without entropy= -677.1778041664 energy(sigma->0) = -677.17780417 d Force = 0.1022609E-01[ 0.443E-02, 0.160E-01] d Energy = 0.1078053E-01-0.554E-03 d Force = 0.2981667E+02[ 0.298E+02, 0.298E+02] d Ewald = 0.2981686E+02-0.193E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3874278E-02 (-0.2588002E+00) number of electron 560.0000031 magnetization augmentation part 34.7407098 magnetization free energy = -0.667986696092E+03 energy without entropy= -0.667986696092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5617504E-02 (-0.6263866E-02) number of electron 560.0000031 magnetization augmentation part 34.7428533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.667992313596E+03 energy without entropy= -0.667992313596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3236828E-03 (-0.1132943E-03) number of electron 560.0000031 magnetization augmentation part 34.7410700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4944 1.0142 1.9746 free energy = -0.667991989913E+03 energy without entropy= -0.667991989913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5748836E-04 (-0.1077938E-03) number of electron 560.0000031 magnetization augmentation part 34.7399596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.1897 0.9312 0.9312 free energy = -0.667991932425E+03 energy without entropy= -0.667991932425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1356014E-04 (-0.1760476E-04) number of electron 560.0000031 magnetization augmentation part 34.7399596 magnetization free energy = -0.667991945985E+03 energy without entropy= -0.667991945985E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7846 2 -38.3939 3 -38.7318 4 -38.7318 5 -37.9046 6 -39.4331 7 -38.6219 8 -38.6219 9 -43.1687 10 -43.1687 11 -43.6856 12 -43.6856 13 -43.9266 14 -43.9035 15 -43.3738 16 -43.3738 17 -98.0834 18 -98.0834 19 -97.7689 20 -97.7689 21 -99.1368 22 -99.1368 23 -98.7729 24 -98.7729 25 -97.2191 26 -96.8032 27 -96.6575 28 -96.6575 29 -98.0585 30 -97.4049 31 -96.4745 32 -96.4745 33 -77.8023 34 -77.8023 35 -77.6817 36 -77.6817 37 -77.7472 38 -77.7472 39 -77.4843 40 -77.4843 41 -77.2117 42 -77.2117 43 -77.2692 44 -77.2692 45 -77.9086 46 -77.9086 47 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-.250E+02 0.147E-10 0.775E+02 0.895E-12 0.252E-12 0.126E-11 0.247E+02 0.000E+00 -.772E+02 0.935E-01 0.416E-11 -.109E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.09244 8.02780 3.80979 0.041530 0.000000 -0.005110 4.46675 8.02780 6.33853 -0.003929 0.000000 0.072315 5.42152 13.33029 6.37138 -0.019776 0.024464 -0.037307 5.42152 2.72531 6.37138 -0.019776 -0.024464 -0.037307 1.50532 0.00000 8.23979 -0.023653 0.000000 -0.029706 2.90858 0.00000 3.31864 0.064131 0.000000 0.030454 3.11597 4.79381 4.46677 -0.014693 -0.018740 0.038170 3.11597 11.26179 4.46677 -0.014693 0.018740 0.038170 8.83365 11.91871 5.30137 0.058652 -0.047339 -0.004538 8.83365 4.13689 5.30137 0.058652 0.047339 -0.004538 2.01585 3.52339 1.50932 -0.085872 0.020876 -0.033572 2.01585 12.53221 1.50932 -0.085872 -0.020876 -0.033572 1.26891 8.02780 1.35804 0.114686 0.000000 0.048753 5.98697 0.00000 1.49616 0.098875 0.000000 0.038344 6.55414 11.74116 9.21075 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0.057335 -0.074429 -0.004958 5.44654 0.00000 5.17276 0.009208 0.000000 -0.061878 4.07419 0.00000 5.95449 0.001321 0.000000 -0.009857 ----------------------------------------------------------------------------------- total drift: -0.247792 0.000000 0.118020 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1789361951 eV energy without entropy= -677.1789361951 energy(sigma->0) = -677.17893620 d Force = 0.9576330E-03[ 0.218E-03, 0.170E-02] d Energy = 0.1132029E-02-0.174E-03 d Force = 0.1141817E+02[ 0.114E+02, 0.114E+02] d Ewald = 0.1141819E+02-0.121E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1168959E-01 (-0.1933204E+01) number of electron 560.0000057 magnetization augmentation part 34.7426318 magnetization free energy = -0.667980242830E+03 energy without entropy= -0.667980242830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4438933E-01 (-0.5019606E-01) number of electron 560.0000057 magnetization augmentation part 34.7472052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 0.8566 free energy = -0.668024632158E+03 energy without entropy= -0.668024632158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2704791E-02 (-0.9726691E-03) number of electron 560.0000057 magnetization augmentation part 34.7421541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 1.0008 1.8576 free energy = -0.668021927367E+03 energy without entropy= -0.668021927367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5613372E-03 (-0.1028187E-02) number of electron 560.0000057 magnetization augmentation part 34.7395003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2963 2.0601 0.9144 0.9144 free energy = -0.668021366030E+03 energy without entropy= -0.668021366030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1168655E-03 (-0.1606933E-03) number of electron 560.0000057 magnetization augmentation part 34.7401598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 2.3664 1.0214 1.0214 0.8222 free energy = -0.668021249165E+03 energy without entropy= -0.668021249165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2985071E-04 (-0.4203525E-04) number of electron 560.0000057 magnetization augmentation part 34.7401598 magnetization free energy = -0.668021279015E+03 energy without entropy= -0.668021279015E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7821 2 -38.3957 3 -38.7380 4 -38.7380 5 -37.9115 6 -39.4356 7 -38.6213 8 -38.6213 9 -43.1739 10 -43.1739 11 -43.6778 12 -43.6778 13 -43.9215 14 -43.9056 15 -43.3727 16 -43.3727 17 -98.0914 18 -98.0914 19 -97.7608 20 -97.7608 21 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-0.081850 -0.011152 1.72218 14.58060 0.02077 -0.165872 0.081850 -0.011152 3.23807 1.86421 0.23249 0.082066 -0.004209 -0.007299 3.23807 14.19139 0.23249 0.082066 0.004209 -0.007299 7.97978 1.86992 4.08650 0.042696 -0.036790 0.003973 7.97978 14.18568 4.08650 0.042696 0.036790 0.003973 7.70057 3.02344 3.08369 0.059774 0.057438 0.006093 7.70057 13.03216 3.08369 0.059774 -0.057438 0.006093 5.44453 0.00000 5.16391 0.015826 0.000000 -0.074009 4.07358 0.00000 5.94652 -0.053100 0.000000 -0.013834 ----------------------------------------------------------------------------------- total drift: -0.163739 0.000000 0.100491 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2065346584 eV energy without entropy= -677.2065346584 energy(sigma->0) = -677.20653466 d Force = 0.2722462E-01[ 0.204E-01, 0.341E-01] d Energy = 0.2759846E-01-0.374E-03 d Force = 0.2838686E+02[ 0.284E+02, 0.284E+02] d Ewald = 0.2838681E+02 0.454E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027598 1 .order -0.027225 -0.034059 -0.020390 (g-gl).g = 0.114E+00 g.g = 0.125E+00 gl.gl = 0.160E+00 g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho = 0.309E-02 gamma = 0.71129 trial = 0.26866 opt step = 0.66944 (harmonic = 0.66944) maximal distance =0.05516501 next E = -677.221369 (d E = -0.04243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7637736E-01 (-0.4293891E+01) number of electron 560.0000090 magnetization augmentation part 34.7445615 magnetization free energy = -0.667944871803E+03 energy without entropy= -0.667944871803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1054411E+00 (-0.1182774E+00) number of electron 560.0000091 magnetization augmentation part 34.7518149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 0.8450 free energy = -0.668050312931E+03 energy without entropy= -0.668050312931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6242939E-02 (-0.2379186E-02) number of electron 560.0000091 magnetization augmentation part 34.7429890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 1.0003 1.8187 free energy = -0.668044069992E+03 energy without entropy= -0.668044069992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1383715E-02 (-0.2367557E-02) number of electron 560.0000091 magnetization augmentation part 34.7382390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 2.0444 0.9099 0.9099 free energy = -0.668042686277E+03 energy without entropy= -0.668042686277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2967184E-03 (-0.3565319E-03) number of electron 560.0000091 magnetization augmentation part 34.7393462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 2.3635 1.0176 1.0176 0.8275 free energy = -0.668042389559E+03 energy without entropy= -0.668042389559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4752686E-04 (-0.1087358E-03) number of electron 560.0000091 magnetization augmentation part 34.7394188 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 2.4179 0.9562 0.9562 1.0005 1.0005 free energy = -0.668042437086E+03 energy without entropy= -0.668042437086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2491037E-04 (-0.8900859E-05) number of electron 560.0000091 magnetization augmentation part 34.7394188 magnetization free energy = -0.668042461996E+03 energy without entropy= -0.668042461996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2254748538 eV energy without entropy= -677.2254748538 energy(sigma->0) = -677.22547485 d Force = 0.1808213E-01[ 0.575E-02, 0.304E-01] d Energy = 0.1894020E-01-0.858E-03 d Force = 0.4246705E+02[ 0.425E+02, 0.424E+02] d Ewald = 0.4246698E+02 0.696E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2233293E-02 (-0.1325897E+01) number of electron 560.0000088 magnetization augmentation part 34.7423436 magnetization free energy = -0.668040203793E+03 energy without entropy= -0.668040203793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3076774E-01 (-0.3515885E-01) number of electron 560.0000088 magnetization augmentation part 34.7419136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.668070971534E+03 energy without entropy= -0.668070971534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2419583E-02 (-0.7839647E-03) number of electron 560.0000088 magnetization augmentation part 34.7401792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 1.0155 1.8636 free energy = -0.668068551951E+03 energy without entropy= -0.668068551951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5583961E-03 (-0.5861033E-03) number of electron 560.0000088 magnetization augmentation part 34.7399619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 2.1457 0.9602 0.9602 free energy = -0.668067993555E+03 energy without entropy= -0.668067993555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1972061E-04 (-0.1003737E-03) number of electron 560.0000088 magnetization augmentation part 34.7401387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 2.3297 1.0503 1.0503 0.8195 free energy = -0.668067973834E+03 energy without entropy= -0.668067973834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2794567E-04 (-0.2114864E-04) number of electron 560.0000088 magnetization augmentation part 34.7401387 magnetization free energy = -0.668068001780E+03 energy without entropy= -0.668068001780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7709 2 -38.3827 3 -38.7395 4 -38.7395 5 -37.9284 6 -39.4325 7 -38.6067 8 -38.6067 9 -43.1876 10 -43.1876 11 -43.6640 12 -43.6640 13 -43.8932 14 -43.9039 15 -43.3813 16 -43.3813 17 -98.1149 18 -98.1149 19 -97.7349 20 -97.7349 21 -99.1237 22 -99.1237 23 -98.7513 24 -98.7513 25 -97.2197 26 -96.8471 27 -96.6805 28 -96.6805 29 -98.0648 30 -97.3785 31 -96.4976 32 -96.4976 33 -77.7749 34 -77.7749 35 -77.7297 36 -77.7297 37 -77.7595 38 -77.7595 39 -77.5210 40 -77.5210 41 -77.2278 42 -77.2278 43 -77.2283 44 -77.2283 45 -77.9483 46 -77.9483 47 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0.047250 9.28554 5.29412 3.59111 -0.020148 -0.039539 -0.039743 9.28554 10.76148 3.59111 -0.020148 0.039539 -0.039743 4.69534 2.49719 3.64621 0.028787 -0.013049 -0.003798 4.69534 13.55841 3.64621 0.028787 0.013049 -0.003798 7.21107 0.00000 -0.05839 -0.022398 0.000000 0.035839 5.33056 0.00000 10.33991 0.021174 0.000000 0.028137 1.45944 2.42678 3.08909 -0.048263 0.020837 -0.014665 1.45944 13.62882 3.08909 -0.048263 -0.020837 -0.014665 4.57527 6.50504 0.53940 -0.038246 0.047663 -0.087839 4.57527 9.55056 0.53940 -0.038246 -0.047663 -0.087839 2.37362 2.25664 -0.01325 -0.027344 -0.035189 0.016513 2.37362 13.79896 -0.01325 -0.027344 0.035189 0.016513 8.31106 2.76168 3.83894 0.048245 -0.001156 0.020789 8.31106 13.29392 3.83894 0.048245 0.001156 0.020789 5.04390 0.00000 6.04222 -0.004908 0.000000 0.032080 -0.09074 8.02780 10.03541 -0.137565 0.000000 -0.015379 -0.86536 8.02780 8.65873 -0.148094 0.000000 -0.055814 3.28281 8.02780 -0.19873 -0.028946 0.000000 0.028291 2.09113 8.02780 -1.27781 0.042035 0.000000 -0.017245 6.62175 10.53300 4.94231 -0.026149 0.056098 0.016402 6.62175 5.52260 4.94231 -0.026149 -0.056098 0.016402 7.30109 10.07250 6.28851 -0.003525 0.015289 -0.006892 7.30109 5.98310 6.28851 -0.003525 -0.015289 -0.006892 3.48890 13.41007 9.39633 -0.013511 0.012651 0.035229 3.48890 2.64553 9.39633 -0.013511 -0.012651 0.035229 1.96027 13.52552 9.43787 0.062154 0.016088 0.011027 1.96027 2.53008 9.43787 0.062154 -0.016088 0.011027 7.30911 9.27377 9.80370 -0.110196 -0.006586 0.051682 7.30911 6.78183 9.80370 -0.110196 0.006586 0.051682 5.68407 9.51098 9.57107 0.020516 -0.062007 0.067532 5.68407 6.54462 9.57107 0.020516 0.062007 0.067532 0.88715 9.99922 6.01932 0.003309 0.021859 -0.029019 0.88715 6.05638 6.01932 0.003309 -0.021859 -0.029019 1.26425 11.17002 7.02856 0.059858 -0.016357 0.005414 1.26425 4.88558 7.02856 0.059858 0.016357 0.005414 2.50339 8.02780 3.63236 -0.034273 0.000000 -0.024183 3.70129 8.02780 2.54397 -0.014113 0.000000 0.014862 8.21587 0.00000 0.05228 0.058870 0.000000 0.019299 6.99246 0.00000 -1.00251 0.081356 0.000000 0.012904 5.81615 0.00000 9.49687 0.005348 0.000000 0.026256 4.38614 0.00000 10.10192 -0.021802 0.000000 0.008511 1.81978 2.29593 4.04885 -0.061198 0.047809 0.045760 1.81978 13.75967 4.04885 -0.061198 -0.047809 0.045760 0.47422 2.43047 3.18064 -0.078794 -0.029580 0.029620 0.47422 13.62513 3.18064 -0.078794 0.029580 0.029620 4.32674 5.57346 0.70539 0.070440 0.056298 0.036861 4.32674 10.48214 0.70539 0.070440 -0.056298 0.036861 5.20465 6.66636 1.27561 -0.037662 -0.038880 -0.012281 5.20465 9.38924 1.27561 -0.037662 0.038880 -0.012281 1.73494 1.48185 -0.00643 -0.030169 0.035730 -0.003475 1.73494 14.57375 -0.00643 -0.030169 -0.035730 -0.003475 3.25562 1.87489 0.22433 -0.006956 0.005485 -0.023101 3.25562 14.18071 0.22433 -0.006956 -0.005485 -0.023101 7.98294 1.86582 4.09245 0.033129 -0.005701 -0.031884 7.98294 14.18978 4.09245 0.033129 0.005701 -0.031884 7.70337 3.02376 3.08774 0.034830 0.025625 -0.001624 7.70337 13.03184 3.08774 0.034830 -0.025625 -0.001624 5.44046 0.00000 5.14254 -0.010291 0.000000 0.028587 4.06996 0.00000 5.92833 0.029251 0.000000 0.012525 ----------------------------------------------------------------------------------- total drift: -0.223062 0.000000 0.105917 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2482860823 eV energy without entropy= -677.2482860823 energy(sigma->0) = -677.24828608 d Force = 0.2310174E-01[ 0.920E-02, 0.370E-01] d Energy = 0.2281123E-01 0.291E-03 d Force = 0.1941168E+02[ 0.194E+02, 0.194E+02] d Ewald = 0.1941160E+02 0.794E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022811 1 .order -0.023102 -0.037006 -0.009198 (g-gl).g = 0.719E-01 g.g = 0.978E-01 gl.gl = 0.125E+00 g(Force) = 0.978E-01 g(Stress)= 0.000E+00 ortho = 0.143E-01 gamma = 0.57689 trial = 0.34882 opt step = 0.46419 (harmonic = 0.46419) maximal distance =0.02207468 next E = -677.250098 (d E = -0.02462) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6905434E-03 (-0.1455857E+00) number of electron 560.0000094 magnetization augmentation part 34.7405879 magnetization free energy = -0.668067283291E+03 energy without entropy= -0.668067283291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3258049E-02 (-0.3701180E-02) number of electron 560.0000094 magnetization augmentation part 34.7402909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 0.9843 free energy = -0.668070541340E+03 energy without entropy= -0.668070541340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2418549E-03 (-0.7742610E-04) number of electron 560.0000094 magnetization augmentation part 34.7401107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 1.0215 1.9231 free energy = -0.668070299485E+03 energy without entropy= -0.668070299485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3473906E-04 (-0.5933700E-04) number of electron 560.0000094 magnetization augmentation part 34.7401107 magnetization free energy = -0.668070264746E+03 energy without entropy= -0.668070264746E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7677 2 -38.3764 3 -38.7352 4 -38.7352 5 -37.9301 6 -39.4297 7 -38.6018 8 -38.6018 9 -43.1891 10 -43.1891 11 -43.6641 12 -43.6641 13 -43.8858 14 -43.9022 15 -43.3846 16 -43.3846 17 -98.1180 18 -98.1180 19 -97.7294 20 -97.7294 21 -99.1181 22 -99.1181 23 -98.7457 24 -98.7457 25 -97.2156 26 -96.8496 27 -96.6819 28 -96.6819 29 -98.0630 30 -97.3817 31 -96.4985 32 -96.4985 33 -77.7789 34 -77.7789 35 -77.7366 36 -77.7366 37 -77.7581 38 -77.7581 39 -77.5240 40 -77.5240 41 -77.2202 42 -77.2202 43 -77.2358 44 -77.2358 45 -77.9534 46 -77.9534 47 -77.2632 48 -77.2632 49 -78.9410 50 -80.0061 51 -78.7719 52 -78.7719 53 -77.0541 54 -77.0541 55 -78.7152 56 -78.7152 57 -78.7842 58 -78.7842 59 -79.1205 60 -78.5816 61 -78.5816 62 -78.5305 63 -78.5305 64 -78.6474 65 -78.6474 66 -78.8431 67 -78.8431 68 -78.6926 69 -78.6926 70 -78.1564 71 -78.1564 72 -78.8057 73 -78.8057 74 -78.1285 75 -78.1285 76 -80.0348 77 -76.7616 78 -79.3262 79 -79.3262 80 -77.7257 81 -77.7257 82 -79.3375 83 -79.3375 84 -79.4338 85 -79.4338 86 -78.4695 87 -42.7705 88 -42.2170 89 -42.7460 90 -44.0495 91 -41.6169 92 -41.6169 93 -42.1372 94 -42.1372 95 -40.8423 96 -40.8423 97 -40.9139 98 -40.9139 99 -42.0305 100 -42.0305 101 -41.6878 102 -41.6878 103 -42.2079 104 -42.2079 105 -41.6088 106 -41.6088 107 -42.3341 108 -42.7035 109 -42.6548 110 -44.0670 111 -40.8622 112 -40.7612 113 -41.9565 114 -41.9565 115 -42.8179 116 -42.8179 117 -41.6536 118 -41.6536 119 -41.4903 120 -41.4903 121 -42.3589 122 -42.3589 123 -42.8509 124 -42.8509 125 -42.8158 126 -42.8158 127 -42.3748 128 -42.3748 129 -42.2978 130 -42.2746 E-fermi : -3.1833 XC(G=0): -4.2226 alpha+bet : -3.3226 Fermi energy: -3.1832538282 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1560 2.00000 2 -31.4973 2.00000 3 -31.4650 2.00000 4 -31.4643 2.00000 5 -31.3595 2.00000 6 -31.3593 2.00000 7 -31.1063 2.00000 8 -30.6578 2.00000 9 -27.5900 2.00000 10 -27.5802 2.00000 11 -27.1130 2.00000 12 -27.1052 2.00000 13 -26.5212 2.00000 14 -26.5211 2.00000 15 -26.0845 2.00000 16 -26.0834 2.00000 17 -24.5469 2.00000 18 -24.5447 2.00000 19 -24.1007 2.00000 20 -24.0973 2.00000 21 -23.9769 2.00000 22 -23.9642 2.00000 23 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2.00000 222 -5.6243 2.00000 223 -5.5900 2.00000 224 -5.5368 2.00000 225 -5.5118 2.00000 226 -5.4815 2.00000 227 -5.4538 2.00000 228 -5.4044 2.00000 229 -5.3855 2.00000 230 -5.3576 2.00000 231 -5.3263 2.00000 232 -5.2961 2.00000 233 -5.2804 2.00000 234 -5.2088 2.00000 235 -5.1980 2.00000 236 -5.1762 2.00000 237 -5.1083 2.00000 238 -5.1070 2.00000 239 -5.0809 2.00000 240 -5.0737 2.00000 241 -5.0091 2.00000 242 -4.9478 2.00000 243 -4.9406 2.00000 244 -4.9172 2.00000 245 -4.8454 2.00000 246 -4.8107 2.00000 247 -4.7824 2.00000 248 -4.7604 2.00000 249 -4.7473 2.00000 250 -4.7431 2.00000 251 -4.7270 2.00000 252 -4.6651 2.00000 253 -4.6094 2.00000 254 -4.5867 2.00000 255 -4.5709 2.00000 256 -4.4805 2.00000 257 -4.4592 2.00000 258 -4.4528 2.00000 259 -4.3951 2.00000 260 -4.3412 2.00000 261 -4.2980 2.00000 262 -4.2675 2.00000 263 -4.2545 2.00000 264 -4.2204 2.00000 265 -4.1974 2.00000 266 -4.1701 2.00000 267 -4.1660 2.00000 268 -4.1299 2.00000 269 -4.1298 2.00000 270 -4.0953 2.00000 271 -4.0402 2.00000 272 -3.9705 2.00000 273 -3.9612 2.00000 274 -3.9247 2.00000 275 -3.8186 2.00000 276 -3.7985 2.00000 277 -3.7071 2.00000 278 -3.6033 2.00000 279 -3.5454 2.00000 280 -3.4192 2.00000 281 0.4336 0.00000 282 0.9232 0.00000 283 1.1199 0.00000 284 1.5158 0.00000 285 1.5597 0.00000 286 1.7594 0.00000 287 1.9294 0.00000 288 2.0955 0.00000 289 2.2414 0.00000 290 2.3979 0.00000 291 2.4020 0.00000 292 2.5536 0.00000 293 2.6416 0.00000 294 2.7211 0.00000 295 2.8236 0.00000 296 2.9509 0.00000 297 2.9842 0.00000 298 3.0440 0.00000 299 3.0945 0.00000 300 3.0981 0.00000 301 3.1233 0.00000 302 3.1503 0.00000 303 3.1962 0.00000 304 3.2375 0.00000 305 3.2790 0.00000 306 3.3734 0.00000 307 3.4112 0.00000 308 3.4369 0.00000 309 3.4541 0.00000 310 3.5151 0.00000 311 3.5576 0.00000 312 3.5661 0.00000 313 3.6074 0.00000 314 3.6223 0.00000 315 3.6672 0.00000 316 3.7020 0.00000 317 3.7388 0.00000 318 3.7501 0.00000 319 3.7895 0.00000 320 3.7904 0.00000 321 3.8649 0.00000 322 3.8965 0.00000 323 3.9107 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2.30990 14.08599 5.80888 -0.029670 0.024922 -0.067268 2.30990 1.96961 5.80888 -0.029670 -0.024922 -0.067268 7.03967 0.00000 3.59790 0.012494 0.000000 -0.003476 0.52317 0.00000 0.61495 -0.093471 0.000000 -0.013950 5.58405 6.29178 3.52276 -0.042319 -0.010383 0.037016 5.58405 9.76382 3.52276 -0.042319 0.010383 0.037016 4.66654 11.94026 8.78204 0.103337 0.011934 0.078990 4.66654 4.11534 8.78204 0.103337 -0.011934 0.078990 8.43106 11.72152 8.42517 0.048359 -0.003271 -0.017777 8.43106 4.33408 8.42517 0.048359 0.003271 -0.017777 7.05847 13.64044 8.62735 0.031847 -0.006647 -0.019618 7.05847 2.41516 8.62735 0.031847 0.006647 -0.019618 9.50808 13.93012 8.75547 0.049680 -0.036856 0.065328 9.50808 2.12548 8.75547 0.049680 0.036856 0.065328 4.14639 9.54906 8.82605 0.002600 0.019205 -0.000880 4.14639 6.50654 8.82605 0.002600 -0.019205 -0.000880 2.37821 11.20047 8.35100 -0.104086 -0.005121 0.016069 2.37821 4.85513 8.35100 -0.104086 0.005121 0.016069 8.45058 13.39096 6.62468 -0.047956 -0.043818 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9.57197 -0.002633 0.061898 0.059839 0.88730 9.99901 6.01923 0.002867 0.046924 -0.024126 0.88730 6.05659 6.01923 0.002867 -0.046924 -0.024126 1.26441 11.16993 7.02893 0.062809 -0.015822 0.009731 1.26441 4.88567 7.02893 0.062809 0.015822 0.009731 2.50285 8.02780 3.63134 -0.048175 0.000000 0.068100 3.70060 8.02780 2.54474 -0.011441 0.000000 0.019722 8.21652 0.00000 0.05101 0.034204 0.000000 0.013595 6.99215 0.00000 -1.00384 0.083677 0.000000 0.015716 5.81653 0.00000 9.49829 0.004291 0.000000 0.027665 4.38592 0.00000 10.10175 -0.036741 0.000000 0.004119 1.82020 2.29548 4.04877 -0.064854 0.049327 0.036079 1.82020 13.76012 4.04877 -0.064854 -0.049327 0.036079 0.47451 2.42970 3.18001 -0.076052 -0.028876 0.030342 0.47451 13.62590 3.18001 -0.076052 0.028876 0.030342 4.32726 5.57370 0.70451 0.062827 0.055425 0.026924 4.32726 10.48190 0.70451 0.062827 -0.055425 0.026924 5.19984 6.66541 1.28110 -0.033395 -0.028546 -0.017666 5.19984 9.39019 1.28110 -0.033395 0.028546 -0.017666 1.73587 1.48236 -0.00947 0.002389 0.069353 -0.001156 1.73587 14.57324 -0.00947 0.002389 -0.069353 -0.001156 3.25771 1.87606 0.22338 -0.021737 0.007538 -0.025509 3.25771 14.17954 0.22338 -0.021737 -0.007538 -0.025509 7.98341 1.86522 4.09306 0.034025 0.005610 -0.038368 7.98341 14.19038 4.09306 0.034025 -0.005610 -0.038368 7.70391 3.02392 3.08826 0.026088 0.023379 -0.008547 7.70391 13.03168 3.08826 0.026088 -0.023379 -0.008547 5.44011 0.00000 5.13984 -0.022179 0.000000 0.069019 4.06907 0.00000 5.92624 0.083399 0.000000 0.023991 ----------------------------------------------------------------------------------- total drift: -0.305180 0.000000 0.055578 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2496562137 eV energy without entropy= -677.2496562137 energy(sigma->0) = -677.24965621 d Force = 0.1195934E-02[-0.651E-03, 0.304E-02] d Energy = 0.1370131E-02-0.174E-03 d Force = 0.6405924E+01[ 0.640E+01, 0.641E+01] d Ewald = 0.6405921E+01 0.345E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2303588E-02 (-0.6716340E+00) number of electron 560.0000099 magnetization augmentation part 34.7476694 magnetization free energy = -0.668072603072E+03 energy without entropy= -0.668072603072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1523476E-01 (-0.1697139E-01) number of electron 560.0000099 magnetization augmentation part 34.7472470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 0.8965 free energy = -0.668087837832E+03 energy without entropy= -0.668087837832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8710925E-03 (-0.3246987E-03) number of electron 560.0000099 magnetization augmentation part 34.7460701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 1.0165 1.8978 free energy = -0.668086966740E+03 energy without entropy= -0.668086966740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1765411E-03 (-0.2901008E-03) number of electron 560.0000099 magnetization augmentation part 34.7462336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 2.1728 0.9642 0.9642 free energy = -0.668086790199E+03 energy without entropy= -0.668086790199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4608512E-05 (-0.5168786E-04) number of electron 560.0000099 magnetization augmentation part 34.7462336 magnetization free energy = -0.668086785590E+03 energy without entropy= -0.668086785590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3770 3 -38.7372 4 -38.7372 5 -37.9342 6 -39.4273 7 -38.6022 8 -38.6022 9 -43.1850 10 -43.1850 11 -43.6646 12 -43.6646 13 -43.8919 14 -43.9021 15 -43.3810 16 -43.3810 17 -98.1192 18 -98.1192 19 -97.7192 20 -97.7192 21 -99.1118 22 -99.1118 23 -98.7389 24 -98.7389 25 -97.2084 26 -96.8551 27 -96.6890 28 -96.6890 29 -98.0620 30 -97.3850 31 -96.5043 32 -96.5043 33 -77.7621 34 -77.7621 35 -77.7418 36 -77.7418 37 -77.7661 38 -77.7661 39 -77.5258 40 -77.5258 41 -77.2019 42 -77.2019 43 -77.2097 44 -77.2097 45 -77.9414 46 -77.9414 47 -77.2844 48 -77.2844 49 -78.9807 50 -80.0144 51 -78.7711 52 -78.7711 53 -77.0522 54 -77.0522 55 -78.7077 56 -78.7077 57 -78.7785 58 -78.7785 59 -79.1298 60 -78.5747 61 -78.5747 62 -78.5217 63 -78.5217 64 -78.6473 65 -78.6473 66 -78.8505 67 -78.8505 68 -78.6843 69 -78.6843 70 -78.1549 71 -78.1549 72 -78.7879 73 -78.7879 74 -78.1233 75 -78.1233 76 -80.0282 77 -76.7615 78 -79.3095 79 -79.3095 80 -77.7215 81 -77.7215 82 -79.3410 83 -79.3410 84 -79.4290 85 -79.4290 86 -78.4737 87 -42.8374 88 -42.2087 89 -42.7548 90 -44.0205 91 -41.6124 92 -41.6124 93 -42.1386 94 -42.1386 95 -40.8423 96 -40.8423 97 -40.9271 98 -40.9271 99 -42.0268 100 -42.0268 101 -41.6971 102 -41.6971 103 -42.1978 104 -42.1978 105 -41.6035 106 -41.6035 107 -42.3776 108 -42.7393 109 -42.6272 110 -44.0606 111 -40.8639 112 -40.7526 113 -41.9293 114 -41.9293 115 -42.7970 116 -42.7970 117 -41.6566 118 -41.6566 119 -41.4675 120 -41.4675 121 -42.3620 122 -42.3620 123 -42.8456 124 -42.8456 125 -42.8105 126 -42.8105 127 -42.3683 128 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----------------------------------------------------------------------------------------------- -.179E+02 0.368E-10 0.717E+02 0.112E-11 0.363E-13 0.767E-11 0.175E+02 0.000E+00 -.716E+02 0.120E+00 0.337E-11 -.277E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10794 8.02780 3.79217 0.037150 0.000000 -0.015676 4.46878 8.02780 6.33532 0.004613 0.000000 0.070183 5.41752 13.33675 6.37748 -0.032806 0.004665 -0.026255 5.41752 2.71885 6.37748 -0.032806 -0.004665 -0.026255 1.50562 0.00000 8.22908 -0.017965 0.000000 -0.012172 2.91056 0.00000 3.30391 0.071199 0.000000 0.004073 3.12223 4.79278 4.47069 -0.014887 -0.021748 0.030605 3.12223 11.26282 4.47069 -0.014887 0.021748 0.030605 8.84611 11.92542 5.30867 0.027631 -0.010930 -0.037814 8.84611 4.13018 5.30867 0.027631 0.010930 -0.037814 2.02305 3.52163 1.50252 -0.004835 -0.066113 -0.064508 2.02305 12.53397 1.50252 -0.004835 0.066113 -0.064508 1.28331 8.02780 1.36301 -0.051410 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-0.041772 0.011556 0.036377 4.66589 11.93797 8.78309 0.138339 0.039624 0.062066 4.66589 4.11763 8.78309 0.138339 -0.039624 0.062066 8.43241 11.72082 8.42442 0.047084 -0.002033 0.003024 8.43241 4.33478 8.42442 0.047084 0.002033 0.003024 7.05818 13.63970 8.62751 0.020151 -0.009655 0.004904 7.05818 2.41590 8.62751 0.020151 0.009655 0.004904 9.50788 13.93083 8.75810 0.022268 -0.059474 0.047420 9.50788 2.12477 8.75810 0.022268 0.059474 0.047420 4.14918 9.54829 8.82559 -0.005588 0.003139 -0.019135 4.14918 6.50731 8.82559 -0.005588 -0.003139 -0.019135 2.37833 11.19831 8.35302 -0.038507 -0.028609 -0.014332 2.37833 4.85729 8.35302 -0.038507 0.028609 -0.014332 8.44917 13.39099 6.62637 -0.032601 -0.037346 -0.016748 8.44917 2.66461 6.62637 -0.032601 0.037346 -0.016748 4.15762 10.77396 6.72386 0.003207 -0.030067 0.016733 4.15762 5.28164 6.72386 0.003207 0.030067 0.016733 -1.01714 8.02780 9.64597 -0.001280 0.000000 0.028014 2.29220 8.02780 -0.33251 0.141269 0.000000 0.037344 7.18854 10.87878 5.71263 0.009269 -0.034953 -0.025060 7.18854 5.17682 5.71263 0.009269 0.034953 -0.025060 2.77262 14.04922 9.58616 -0.016763 -0.068785 -0.061020 2.77262 2.00638 9.58616 -0.016763 0.068785 -0.061020 6.54609 9.89686 9.92781 -0.029688 0.122307 0.004697 6.54609 6.15874 9.92781 -0.029688 -0.122307 0.004697 0.79468 10.97620 6.16420 0.008542 -0.037597 -0.000153 0.79468 5.07940 6.16420 0.008542 0.037597 -0.000153 2.73144 8.02780 2.66528 -0.000234 0.000000 -0.161844 4.01624 3.75324 1.68807 -0.067132 0.101371 -0.049023 4.01624 12.30236 1.68807 -0.067132 -0.101371 -0.049023 9.54851 4.18097 1.39218 -0.041964 -0.048540 -0.026028 9.54851 11.87463 1.39218 -0.041964 0.048540 -0.026028 1.77517 5.38234 2.28747 0.061283 -0.035277 -0.001423 1.77517 10.67326 2.28747 0.061283 0.035277 -0.001423 9.44489 6.65512 1.61257 0.027344 0.003141 -0.062352 9.44489 9.40048 1.61257 0.027344 -0.003141 -0.062352 4.63610 1.43167 1.45483 0.050581 -0.014673 -0.045946 4.63610 14.62393 1.45483 0.050581 0.014673 -0.045946 6.37161 3.07779 1.93143 0.016170 0.009534 0.034797 6.37161 12.97781 1.93143 0.016170 -0.009534 0.034797 9.28980 5.29261 3.59014 -0.041212 -0.044358 0.012947 9.28980 10.76299 3.59014 -0.041212 0.044358 0.012947 4.69653 2.49619 3.64703 0.028081 -0.008779 -0.028794 4.69653 13.55941 3.64703 0.028081 0.008779 -0.028794 7.21080 0.00000 -0.06197 0.093844 0.000000 0.027947 5.32861 0.00000 10.34299 0.000237 0.000000 0.035662 1.45971 2.42454 3.08693 -0.054096 0.011757 0.007243 1.45971 13.63106 3.08693 -0.054096 -0.011757 0.007243 4.57105 6.50935 0.54305 0.003107 0.041338 0.002679 4.57105 9.54625 0.54305 0.003107 -0.041338 0.002679 2.37881 2.25955 -0.01817 -0.054017 -0.085179 0.025058 2.37881 13.79605 -0.01817 -0.054017 0.085179 0.025058 8.31269 2.76047 3.84026 0.045489 0.002142 0.019658 8.31269 13.29513 3.84026 0.045489 -0.002142 0.019658 5.04392 0.00000 6.03748 -0.045646 0.000000 -0.063883 -0.12873 8.02780 10.04617 -0.069728 0.000000 0.003721 -0.89754 8.02780 8.66396 -0.150642 0.000000 -0.027279 3.28132 8.02780 -0.19959 -0.097093 0.000000 0.035301 2.08991 8.02780 -1.27958 0.041368 0.000000 0.058055 6.62173 10.53823 4.93977 0.004800 0.056435 0.057562 6.62173 5.51737 4.93977 0.004800 -0.056435 0.057562 7.30084 10.07433 6.28775 -0.005256 0.024943 -0.027249 7.30084 5.98127 6.28775 -0.005256 -0.024943 -0.027249 3.48880 13.40730 9.39588 -0.029902 0.021484 0.037044 3.48880 2.64830 9.39588 -0.029902 -0.021484 0.037044 1.95949 13.52487 9.43765 0.070981 0.017198 0.010646 1.95949 2.53073 9.43765 0.070981 -0.017198 0.010646 7.30719 9.27100 9.81463 -0.031693 -0.039746 0.042760 7.30719 6.78460 9.81463 -0.031693 0.039746 0.042760 5.68952 9.50527 9.57503 -0.045879 -0.034915 0.047259 5.68952 6.55033 9.57503 -0.045879 0.034915 0.047259 0.88768 9.99939 6.01859 0.003128 0.066520 -0.015334 0.88768 6.05621 6.01859 0.003128 -0.066520 -0.015334 1.26590 11.16945 7.02992 0.072710 -0.016029 0.030596 1.26590 4.88615 7.02992 0.072710 0.016029 0.030596 2.50079 8.02780 3.63031 -0.058839 0.000000 0.210136 3.69886 8.02780 2.54680 0.089781 0.000000 0.021888 8.21857 0.00000 0.04844 -0.022000 0.000000 0.007034 6.99298 0.00000 -1.00652 0.081449 0.000000 0.025302 5.81744 0.00000 9.50194 0.005984 0.000000 0.021995 4.38478 0.00000 10.10145 -0.006577 0.000000 0.011766 1.81997 2.29537 4.04923 -0.074346 0.049657 -0.001070 1.81997 13.76023 4.04923 -0.074346 -0.049657 -0.001070 0.47381 2.42746 3.17916 -0.045916 -0.023109 0.023694 0.47381 13.62814 3.17916 -0.045916 0.023109 0.023694 4.32954 5.57522 0.70304 0.027426 0.025149 -0.002175 4.32954 10.48038 0.70304 0.027426 -0.025149 -0.002175 5.18858 6.66279 1.29295 -0.041435 0.007173 -0.054491 5.18858 9.39281 1.29295 -0.041435 -0.007173 -0.054491 1.73798 1.48473 -0.01623 0.018091 0.064069 0.000622 1.73798 14.57087 -0.01623 0.018091 -0.064069 0.000622 3.26195 1.87880 0.22080 -0.047092 0.002438 -0.030099 3.26195 14.17680 0.22080 -0.047092 -0.002438 -0.030099 7.98505 1.86398 4.09374 0.031155 0.016606 -0.044922 7.98505 14.19162 4.09374 0.031155 -0.016606 -0.044922 7.70558 3.02468 3.08927 0.032064 0.011324 0.003839 7.70558 13.03092 3.08927 0.032064 -0.011324 0.003839 5.43893 0.00000 5.13509 -0.027636 0.000000 0.104961 4.06858 0.00000 5.92204 0.096259 0.000000 0.033459 ----------------------------------------------------------------------------------- total drift: -0.279997 0.000000 0.095991 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2647352809 eV energy without entropy= -677.2647352809 energy(sigma->0) = -677.26473528 d Force = 0.1467997E-01[ 0.102E-01, 0.191E-01] d Energy = 0.1507907E-01-0.399E-03 d Force = 0.1423352E+02[ 0.142E+02, 0.142E+02] d Ewald = 0.1423346E+02 0.532E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015079 1 .order -0.014680 -0.019119 -0.010241 (g-gl).g = 0.673E-01 g.g = 0.553E-01 gl.gl = 0.978E-01 g(Force) = 0.553E-01 g(Stress)= 0.000E+00 ortho =-0.564E-02 gamma = 0.68787 trial = 0.37189 opt step = 0.80086 (harmonic = 0.80086) maximal distance =0.02551495 next E = -677.270243 (d E = -0.02059) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1246585E-01 (-0.8924829E+00) number of electron 560.0000088 magnetization augmentation part 34.7545031 magnetization free energy = -0.668074324344E+03 energy without entropy= -0.668074324344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2050210E-01 (-0.2277130E-01) number of electron 560.0000089 magnetization augmentation part 34.7541156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 free energy = -0.668094826445E+03 energy without entropy= -0.668094826445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1144613E-02 (-0.4310522E-03) number of electron 560.0000089 magnetization augmentation part 34.7525727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 1.0152 1.9073 free energy = -0.668093681832E+03 energy without entropy= -0.668093681832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2305444E-03 (-0.3784871E-03) number of electron 560.0000089 magnetization augmentation part 34.7527263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 2.1808 0.9715 0.9715 free energy = -0.668093451287E+03 energy without entropy= -0.668093451287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9415096E-05 (-0.6815893E-04) number of electron 560.0000089 magnetization augmentation part 34.7527263 magnetization free energy = -0.668093441872E+03 energy without entropy= -0.668093441872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7685 2 -38.3793 3 -38.7412 4 -38.7412 5 -37.9383 6 -39.4251 7 -38.6041 8 -38.6041 9 -43.1794 10 -43.1794 11 -43.6658 12 -43.6658 13 -43.9020 14 -43.9026 15 -43.3746 16 -43.3746 17 -98.1189 18 -98.1189 19 -97.7056 20 -97.7056 21 -99.1056 22 -99.1056 23 -98.7317 24 -98.7317 25 -97.2002 26 -96.8610 27 -96.6973 28 -96.6973 29 -98.0615 30 -97.3894 31 -96.5121 32 -96.5121 33 -77.7453 34 -77.7453 35 -77.7441 36 -77.7441 37 -77.7737 38 -77.7737 39 -77.5253 40 -77.5253 41 -77.1766 42 -77.1766 43 -77.1794 44 -77.1794 45 -77.9298 46 -77.9298 47 -77.3072 48 -77.3072 49 -79.0175 50 -80.0269 51 -78.7700 52 -78.7700 53 -77.0484 54 -77.0484 55 -78.6968 56 -78.6968 57 -78.7710 58 -78.7710 59 -79.1407 60 -78.5688 61 -78.5688 62 -78.5134 63 -78.5134 64 -78.6465 65 -78.6465 66 -78.8626 67 -78.8626 68 -78.6764 69 -78.6764 70 -78.1527 71 -78.1527 72 -78.7688 73 -78.7688 74 -78.1180 75 -78.1180 76 -80.0215 77 -76.7618 78 -79.2902 79 -79.2902 80 -77.7185 81 -77.7185 82 -79.3451 83 -79.3451 84 -79.4237 85 -79.4237 86 -78.4794 87 -42.9104 88 -42.1962 89 -42.7687 90 -43.9914 91 -41.6077 92 -41.6077 93 -42.1404 94 -42.1404 95 -40.8410 96 -40.8410 97 -40.9408 98 -40.9408 99 -42.0182 100 -42.0182 101 -41.7047 102 -41.7047 103 -42.1843 104 -42.1843 105 -41.5954 106 -41.5954 107 -42.4293 108 -42.7824 109 -42.5961 110 -44.0535 111 -40.8664 112 -40.7433 113 -41.8979 114 -41.8979 115 -42.7729 116 -42.7729 117 -41.6601 118 -41.6601 119 -41.4398 120 -41.4398 121 -42.3661 122 -42.3661 123 -42.8405 124 -42.8405 125 -42.8043 126 -42.8043 127 -42.3605 128 -42.3605 129 -42.2820 130 -42.2771 E-fermi : -3.1779 XC(G=0): -4.2296 alpha+bet : -3.3226 Fermi energy: -3.1778634593 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1514 2.00000 2 -31.4978 2.00000 3 -31.4706 2.00000 4 -31.4699 2.00000 5 -31.3616 2.00000 6 -31.3615 2.00000 7 -31.1089 2.00000 8 -30.6655 2.00000 9 -27.6112 2.00000 10 -27.6014 2.00000 11 -27.1244 2.00000 12 -27.1169 2.00000 13 -26.5198 2.00000 14 -26.5197 2.00000 15 -26.0818 2.00000 16 -26.0808 2.00000 17 -24.5472 2.00000 18 -24.5176 2.00000 19 -24.0795 2.00000 20 -24.0756 2.00000 21 -23.9731 2.00000 22 -23.9603 2.00000 23 -23.7929 2.00000 24 -23.7665 2.00000 25 -23.7663 2.00000 26 -23.7122 2.00000 27 -23.5729 2.00000 28 -23.5500 2.00000 29 -23.4734 2.00000 30 -23.4262 2.00000 31 -23.3257 2.00000 32 -23.3192 2.00000 33 -23.2890 2.00000 34 -23.2876 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-.813E+02 0.215E-13 0.364E+02 0.803E+01 0.000E+00 0.657E+00 -.512E-03 0.650E-13 -.126E-03 ----------------------------------------------------------------------------------------------- -.159E+02 0.865E-10 0.699E+02 -.711E-12 0.329E-12 -.215E-11 0.156E+02 0.000E+00 -.697E+02 0.132E+00 -.157E-11 -.159E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11143 8.02780 3.78897 0.028095 0.000000 -0.007862 4.46906 8.02780 6.33661 0.010262 0.000000 0.071977 5.41601 13.33797 6.37762 -0.031078 0.005376 -0.021227 5.41601 2.71763 6.37762 -0.031078 -0.005376 -0.021227 1.50518 0.00000 8.22699 -0.018599 0.000000 -0.010613 2.91285 0.00000 3.30190 0.071061 0.000000 0.002050 3.12288 4.79211 4.47232 -0.018062 -0.024727 0.022507 3.12288 11.26349 4.47232 -0.018062 0.024727 0.022507 8.84912 11.92570 5.30886 0.019946 0.003283 -0.033750 8.84912 4.12990 5.30886 0.019946 -0.003283 -0.033750 2.02400 3.51952 1.49907 -0.001940 -0.054564 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-0.033866 7.98694 1.86255 4.09452 0.027820 0.028792 -0.050910 7.98694 14.19305 4.09452 0.027820 -0.028792 -0.050910 7.70751 3.02556 3.09043 0.038230 -0.002755 0.018925 7.70751 13.03004 3.09043 0.038230 0.002755 0.018925 5.43757 0.00000 5.12962 -0.034393 0.000000 0.146933 4.06802 0.00000 5.91720 0.109516 0.000000 0.045920 ----------------------------------------------------------------------------------- total drift: -0.174181 0.000000 0.015063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2697531364 eV energy without entropy= -677.2697531364 energy(sigma->0) = -677.26975314 d Force = 0.4926197E-02[-0.196E-02, 0.118E-01] d Energy = 0.5017856E-02-0.917E-04 d Force = 0.1645908E+02[ 0.165E+02, 0.164E+02] d Ewald = 0.1645901E+02 0.692E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8967356E-03 (-0.6641407E+00) number of electron 560.0000089 magnetization augmentation part 34.7556862 magnetization free energy = -0.668094348023E+03 energy without entropy= -0.668094348023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1528956E-01 (-0.1695537E-01) number of electron 560.0000089 magnetization augmentation part 34.7585624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 0.8841 free energy = -0.668109637584E+03 energy without entropy= -0.668109637584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8411840E-03 (-0.3014292E-03) number of electron 560.0000089 magnetization augmentation part 34.7554605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 1.0268 1.9017 free energy = -0.668108796400E+03 energy without entropy= -0.668108796400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2238039E-03 (-0.2739030E-03) number of electron 560.0000089 magnetization augmentation part 34.7536621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.1079 0.9781 0.9781 free energy = -0.668108572596E+03 energy without entropy= -0.668108572596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9548676E-05 (-0.4949676E-04) number of electron 560.0000089 magnetization augmentation part 34.7536621 magnetization free energy = -0.668108582145E+03 energy without entropy= -0.668108582145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7657 2 -38.3760 3 -38.7465 4 -38.7465 5 -37.9490 6 -39.4273 7 -38.5986 8 -38.5986 9 -43.1801 10 -43.1801 11 -43.6609 12 -43.6609 13 -43.8853 14 -43.9017 15 -43.3580 16 -43.3580 17 -98.1182 18 -98.1182 19 -97.7082 20 -97.7082 21 -99.1016 22 -99.1016 23 -98.7313 24 -98.7313 25 -97.2002 26 -96.8639 27 -96.7059 28 -96.7059 29 -98.0594 30 -97.3782 31 -96.5051 32 -96.5051 33 -77.7363 34 -77.7363 35 -77.7281 36 -77.7281 37 -77.7726 38 -77.7726 39 -77.5356 40 -77.5356 41 -77.1805 42 -77.1805 43 -77.1948 44 -77.1948 45 -77.9330 46 -77.9330 47 -77.2972 48 -77.2972 49 -79.0591 50 -80.0279 51 -78.7716 52 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0.688E+02 0.583E-12 -.282E-12 0.234E-11 0.144E+02 0.000E+00 -.691E+02 0.756E-01 0.830E-11 0.274E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11465 8.02780 3.78627 0.018593 0.000000 -0.010304 4.46943 8.02780 6.33864 0.017524 0.000000 0.066549 5.41435 13.33903 6.37745 -0.024294 0.000012 -0.013959 5.41435 2.71657 6.37745 -0.024294 -0.000012 -0.013959 1.50456 0.00000 8.22515 -0.016204 0.000000 -0.003426 2.91569 0.00000 3.30029 0.068067 0.000000 -0.002424 3.12316 4.79123 4.47395 -0.018104 -0.023302 0.016720 3.12316 11.26437 4.47395 -0.018104 0.023302 0.016720 8.85183 11.92597 5.30854 0.008427 0.008340 -0.020247 8.85183 4.12963 5.30854 0.008427 -0.008340 -0.020247 2.02475 3.51706 1.49583 -0.006318 -0.029673 0.001024 2.02475 12.53854 1.49583 -0.006318 0.029673 0.001024 1.28547 8.02780 1.35883 -0.053243 0.000000 -0.001542 6.00353 0.00000 1.47919 -0.036348 0.000000 -0.013644 6.57400 11.73343 9.20257 -0.123220 0.036278 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5.43599 0.00000 5.12719 0.009118 0.000000 0.050687 4.06907 0.00000 5.91390 0.025709 0.000000 0.036146 ----------------------------------------------------------------------------------- total drift: -0.189347 0.000000 -0.015565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2847096404 eV energy without entropy= -677.2847096404 energy(sigma->0) = -677.28470964 d Force = 0.1475670E-01[ 0.915E-02, 0.204E-01] d Energy = 0.1495650E-01-0.200E-03 d Force = 0.2423984E+02[ 0.243E+02, 0.242E+02] d Ewald = 0.2423973E+02 0.111E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014957 1 .order -0.014757 -0.020364 -0.009149 (g-gl).g = 0.675E-01 g.g = 0.770E-01 gl.gl = 0.553E-01 g(Force) = 0.770E-01 g(Stress)= 0.000E+00 ortho =-0.457E-02 gamma = 1.22125 trial = 0.28508 opt step = 0.51767 (harmonic = 0.51767) maximal distance =0.01757317 next E = -677.288242 (d E = -0.01849) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5239015E-02 (-0.4423218E+00) number of electron 560.0000089 magnetization augmentation part 34.7567319 magnetization free energy = -0.668103333581E+03 energy without entropy= -0.668103333581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1010944E-01 (-0.1120165E-01) number of electron 560.0000089 magnetization augmentation part 34.7591007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 free energy = -0.668113443020E+03 energy without entropy= -0.668113443020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5660279E-03 (-0.1943368E-03) number of electron 560.0000089 magnetization augmentation part 34.7566957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4757 1.0252 1.9261 free energy = -0.668112876992E+03 energy without entropy= -0.668112876992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1609207E-03 (-0.1809940E-03) number of electron 560.0000089 magnetization augmentation part 34.7552277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 2.1273 0.9722 0.9722 free energy = -0.668112716072E+03 energy without entropy= -0.668112716072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9216586E-05 (-0.3365437E-04) number of electron 560.0000089 magnetization augmentation part 34.7552277 magnetization free energy = -0.668112725288E+03 energy without entropy= -0.668112725288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7615 2 -38.3728 3 -38.7515 4 -38.7515 5 -37.9600 6 -39.4300 7 -38.5931 8 -38.5931 9 -43.1810 10 -43.1810 11 -43.6558 12 -43.6558 13 -43.8670 14 -43.9009 15 -43.3444 16 -43.3444 17 -98.1185 18 -98.1185 19 -97.7106 20 -97.7106 21 -99.0952 22 -99.0952 23 -98.7292 24 -98.7292 25 -97.1991 26 -96.8663 27 -96.7138 28 -96.7138 29 -98.0581 30 -97.3688 31 -96.4974 32 -96.4974 33 -77.7316 34 -77.7316 35 -77.7163 36 -77.7163 37 -77.7728 38 -77.7728 39 -77.5450 40 -77.5450 41 -77.1847 42 -77.1847 43 -77.2078 44 -77.2078 45 -77.9357 46 -77.9357 47 -77.2908 48 -77.2908 49 -79.0954 50 -80.0241 51 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0.118E-11 -.965E-13 -.426E-13 0.135E+02 0.000E+00 -.684E+02 0.574E-01 -.531E-11 0.347E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11728 8.02780 3.78407 0.011947 0.000000 -0.015320 4.46973 8.02780 6.34030 0.023029 0.000000 0.061728 5.41300 13.33990 6.37731 -0.021202 -0.003524 -0.008293 5.41300 2.71570 6.37731 -0.021202 0.003524 -0.008293 1.50406 0.00000 8.22364 -0.017721 0.000000 0.000439 2.91800 0.00000 3.29899 0.064312 0.000000 -0.006343 3.12339 4.79051 4.47528 -0.021382 -0.020890 0.010251 3.12339 11.26509 4.47528 -0.021382 0.020890 0.010251 8.85405 11.92619 5.30828 -0.000494 0.010807 -0.018083 8.85405 4.12941 5.30828 -0.000494 -0.010807 -0.018083 2.02536 3.51505 1.49319 -0.008023 -0.017685 0.025213 2.02536 12.54055 1.49319 -0.008023 0.017685 0.025213 1.28591 8.02780 1.35720 -0.043542 0.000000 0.004354 6.00530 0.00000 1.47735 -0.035511 0.000000 -0.017299 6.57389 11.73460 9.20221 -0.104244 0.025286 0.013677 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5.43471 0.00000 5.12522 0.045250 0.000000 -0.030298 4.06992 0.00000 5.91121 -0.043991 0.000000 0.027723 ----------------------------------------------------------------------------------- total drift: -0.172403 0.000000 -0.004823 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2886997659 eV energy without entropy= -677.2886997659 energy(sigma->0) = -677.28869977 d Force = 0.4322396E-02[ 0.118E-02, 0.746E-02] d Energy = 0.3990125E-02 0.332E-03 d Force = 0.1979819E+02[ 0.198E+02, 0.198E+02] d Ewald = 0.1979814E+02 0.571E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6740549E-02 (-0.1245667E+00) number of electron 560.0000080 magnetization augmentation part 34.7492121 magnetization free energy = -0.668119456621E+03 energy without entropy= -0.668119456621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2852377E-02 (-0.3532941E-02) number of electron 560.0000080 magnetization augmentation part 34.7524712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.668122308998E+03 energy without entropy= -0.668122308998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2543945E-03 (-0.9962430E-04) number of electron 560.0000080 magnetization augmentation part 34.7503516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 1.0664 1.8388 free energy = -0.668122054604E+03 energy without entropy= -0.668122054604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5153748E-04 (-0.6532355E-04) number of electron 560.0000080 magnetization augmentation part 34.7503516 magnetization free energy = -0.668122003066E+03 energy without entropy= -0.668122003066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7608 2 -38.3686 3 -38.7482 4 -38.7482 5 -37.9544 6 -39.4252 7 -38.5873 8 -38.5873 9 -43.1793 10 -43.1793 11 -43.6593 12 -43.6593 13 -43.8545 14 -43.8950 15 -43.3442 16 -43.3442 17 -98.1127 18 -98.1127 19 -97.7164 20 -97.7164 21 -99.0987 22 -99.0987 23 -98.7315 24 -98.7315 25 -97.1972 26 -96.8666 27 -96.7062 28 -96.7062 29 -98.0533 30 -97.3710 31 -96.4949 32 -96.4949 33 -77.7464 34 -77.7464 35 -77.7232 36 -77.7232 37 -77.7670 38 -77.7670 39 -77.5270 40 -77.5270 41 -77.1865 42 -77.1865 43 -77.2153 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----------------------------------------------------------------------------------------------- -.139E+02 0.565E-10 0.679E+02 0.131E-11 0.628E-12 -.639E-12 0.136E+02 0.000E+00 -.678E+02 0.643E-01 0.515E-11 -.106E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11852 8.02780 3.78294 0.010288 0.000000 -0.014712 4.47022 8.02780 6.34196 0.024312 0.000000 0.060181 5.41211 13.34019 6.37712 -0.022028 -0.002209 -0.010298 5.41211 2.71541 6.37712 -0.022028 0.002209 -0.010298 1.50357 0.00000 8.22305 -0.021057 0.000000 0.000138 2.91996 0.00000 3.29836 0.062273 0.000000 -0.003394 3.12314 4.78989 4.47598 -0.017242 -0.023197 0.010275 3.12314 11.26571 4.47598 -0.017242 0.023197 0.010275 8.85493 11.92645 5.30789 0.001602 0.011056 -0.011088 8.85493 4.12915 5.30789 0.001602 -0.011056 -0.011088 2.02547 3.51396 1.49253 -0.015305 -0.018100 0.031233 2.02547 12.54164 1.49253 -0.015305 0.018100 0.031233 1.28540 8.02780 1.35662 -0.031271 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3.02676 3.09354 0.035542 -0.005413 0.018047 7.71271 13.02884 3.09354 0.035542 0.005413 0.018047 5.43491 0.00000 5.12394 0.033769 0.000000 -0.000915 4.06956 0.00000 5.91058 -0.011512 0.000000 0.032147 ----------------------------------------------------------------------------------- total drift: -0.228944 0.000000 -0.057497 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2977687551 eV energy without entropy= -677.2977687551 energy(sigma->0) = -677.29776876 d Force = 0.8809818E-02[ 0.523E-02, 0.124E-01] d Energy = 0.9068989E-02-0.259E-03 d Force = 0.1653612E+02[ 0.165E+02, 0.165E+02] d Ewald = 0.1653611E+02 0.945E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009069 1 .order -0.008810 -0.012394 -0.005226 (g-gl).g = 0.217E-01 g.g = 0.359E-01 gl.gl = 0.770E-01 g(Force) = 0.359E-01 g(Stress)= 0.000E+00 ortho = 0.507E-02 gamma = 0.28119 trial = 0.33160 opt step = 0.57334 (harmonic = 0.57334) maximal distance =0.00924268 next E = -677.299414 (d E = -0.01071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1042477E-02 (-0.6646831E-01) number of electron 560.0000072 magnetization augmentation part 34.7448544 magnetization free energy = -0.668123097081E+03 energy without entropy= -0.668123097081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1508330E-02 (-0.1912460E-02) number of electron 560.0000072 magnetization augmentation part 34.7474329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9644 0.9644 free energy = -0.668124605411E+03 energy without entropy= -0.668124605411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1499332E-03 (-0.5589705E-04) number of electron 560.0000072 magnetization augmentation part 34.7458800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 1.0527 1.8423 free energy = -0.668124455478E+03 energy without entropy= -0.668124455478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3295224E-04 (-0.3798525E-04) number of electron 560.0000072 magnetization augmentation part 34.7458800 magnetization free energy = -0.668124422526E+03 energy without entropy= -0.668124422526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7610 2 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-0.047738 0.074362 -0.053291 5.14982 6.65874 1.32920 0.042284 0.095802 -0.012175 5.14982 9.39686 1.32920 0.042284 -0.095802 -0.012175 1.74582 1.49314 -0.03885 0.000113 -0.022417 0.004812 1.74582 14.56246 -0.03885 0.000113 0.022417 0.004812 3.27225 1.88671 0.21020 -0.020251 -0.054222 -0.021983 3.27225 14.16889 0.21020 -0.020251 0.054222 -0.021983 7.99198 1.86102 4.09314 0.023780 0.017300 -0.037381 7.99198 14.19458 4.09314 0.023780 -0.017300 -0.037381 7.71373 3.02674 3.09421 0.028740 0.002179 0.007748 7.71373 13.02886 3.09421 0.028740 -0.002179 0.007748 5.43507 0.00000 5.12301 0.025122 0.000000 0.020487 4.06930 0.00000 5.91012 0.012542 0.000000 0.035194 ----------------------------------------------------------------------------------- total drift: -0.252178 0.000000 -0.055772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3000296559 eV energy without entropy= -677.3000296559 energy(sigma->0) = -677.30002966 d Force = 0.2016628E-02[ 0.224E-03, 0.381E-02] d Energy = 0.2260901E-02-0.244E-03 d Force = 0.1204694E+02[ 0.120E+02, 0.121E+02] d Ewald = 0.1204693E+02 0.711E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5783306E-02 (-0.9776291E-01) number of electron 560.0000061 magnetization augmentation part 34.7453897 magnetization free energy = -0.668130238784E+03 energy without entropy= -0.668130238784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2307712E-02 (-0.2643926E-02) number of electron 560.0000061 magnetization augmentation part 34.7465125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9351 0.9351 free energy = -0.668132546496E+03 energy without entropy= -0.668132546496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1382301E-03 (-0.6589573E-04) number of electron 560.0000061 magnetization augmentation part 34.7458457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 1.0354 1.7245 free energy = -0.668132408266E+03 energy without entropy= -0.668132408266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2231172E-04 (-0.4812910E-04) number of electron 560.0000061 magnetization augmentation part 34.7458457 magnetization free energy = -0.668132385954E+03 energy without entropy= -0.668132385954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7639 2 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13.52096 9.43705 0.089539 0.045409 0.009998 1.95944 2.53464 9.43705 0.089539 -0.045409 0.009998 7.30086 9.26381 9.84695 -0.008738 0.020748 0.034431 7.30086 6.79179 9.84695 -0.008738 -0.020748 0.034431 5.69508 9.49439 9.58975 -0.088928 0.070256 0.033927 5.69508 6.56121 9.58975 -0.088928 -0.070256 0.033927 0.89000 10.00335 6.01576 0.010396 0.038052 0.002771 0.89000 6.05225 6.01576 0.010396 -0.038052 0.002771 1.27658 11.16517 7.03528 0.051161 -0.020570 0.020631 1.27658 4.89043 7.03528 0.051161 0.020570 0.020631 2.49053 8.02780 3.63883 -0.001976 0.000000 -0.025167 3.70077 8.02780 2.55707 -0.102061 0.000000 0.051651 8.22447 0.00000 0.03953 0.065161 0.000000 0.016548 7.00281 0.00000 -1.01340 0.053762 0.000000 -0.030158 5.82085 0.00000 9.51734 0.014937 0.000000 -0.008527 4.38149 0.00000 10.10176 -0.015074 0.000000 0.003676 1.81189 2.29874 4.04635 -0.040099 0.017382 -0.002233 1.81189 13.75686 4.04635 -0.040099 -0.017382 -0.002233 0.46929 2.41842 3.17713 -0.060479 -0.000271 0.001620 0.46929 13.63718 3.17713 -0.060479 0.000271 0.001620 4.33506 5.57902 0.69259 -0.029831 -0.049662 -0.040006 4.33506 10.47658 0.69259 -0.029831 0.049662 -0.040006 5.14789 6.66093 1.33140 0.027476 0.070808 -0.023718 5.14789 9.39467 1.33140 0.027476 -0.070808 -0.023718 1.74624 1.49295 -0.04041 0.000336 -0.008423 0.004246 1.74624 14.56265 -0.04041 0.000336 0.008423 0.004246 3.27208 1.88617 0.20882 -0.025416 -0.042574 -0.023028 3.27208 14.16943 0.20882 -0.025416 0.042574 -0.023028 7.99298 1.86116 4.09211 0.023042 0.005102 -0.027750 7.99298 14.19444 4.09211 0.023042 -0.005102 -0.027750 7.71521 3.02674 3.09505 0.019671 0.012100 -0.007510 7.71521 13.02886 3.09505 0.019671 -0.012100 -0.007510 5.43553 0.00000 5.12222 0.015090 0.000000 0.043672 4.06915 0.00000 5.91002 0.033405 0.000000 0.036519 ----------------------------------------------------------------------------------- total drift: -0.240567 0.000000 -0.060357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3083742354 eV energy without entropy= -677.3083742354 energy(sigma->0) = -677.30837424 d Force = 0.7979386E-02[ 0.641E-02, 0.955E-02] d Energy = 0.8344580E-02-0.365E-03 d Force = 0.1034542E+02[ 0.103E+02, 0.103E+02] d Ewald = 0.1034542E+02-0.108E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008345 1 .order -0.007979 -0.009553 -0.006406 (g-gl).g = 0.392E-01 g.g = 0.379E-01 gl.gl = 0.359E-01 g(Force) = 0.379E-01 g(Stress)= 0.000E+00 ortho = 0.925E-03 gamma = 1.09113 trial = 0.24572 opt step = 0.74599 (harmonic = 0.74599) maximal distance =0.01831145 next E = -677.314530 (d E = -0.01450) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1627368E-02 (-0.4051314E+00) number of electron 560.0000038 magnetization augmentation part 34.7457653 magnetization free energy = -0.668130780898E+03 energy without entropy= -0.668130780898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9536013E-02 (-0.1092498E-01) number of electron 560.0000038 magnetization augmentation part 34.7477294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9418 0.9418 free energy = -0.668140316911E+03 energy without entropy= -0.668140316911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5976169E-03 (-0.2731947E-03) number of electron 560.0000038 magnetization augmentation part 34.7460381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 1.0335 1.7478 free energy = -0.668139719294E+03 energy without entropy= -0.668139719294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1468173E-03 (-0.1970396E-03) number of electron 560.0000038 magnetization augmentation part 34.7448702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 2.0937 0.9199 0.9199 free energy = -0.668139572477E+03 energy without entropy= -0.668139572477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6174421E-05 (-0.3297945E-04) number of electron 560.0000038 magnetization augmentation part 34.7448702 magnetization free energy = -0.668139566303E+03 energy without entropy= -0.668139566303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7714 2 -38.3730 3 -38.7517 4 -38.7517 5 -37.9473 6 -39.4244 7 -38.5884 8 -38.5884 9 -43.1707 10 -43.1707 11 -43.6558 12 -43.6558 13 -43.8454 14 -43.8681 15 -43.3308 16 -43.3308 17 -98.0918 18 -98.0918 19 -97.7324 20 -97.7324 21 -99.1068 22 -99.1068 23 -98.7336 24 -98.7336 25 -97.1880 26 -96.8757 27 -96.6963 28 -96.6963 29 -98.0466 30 -97.3805 31 -96.4914 32 -96.4914 33 -77.7917 34 -77.7917 35 -77.6939 36 -77.6939 37 -77.7365 38 -77.7365 39 -77.5220 40 -77.5220 41 -77.1944 42 -77.1944 43 -77.2065 44 -77.2065 45 -77.9180 46 -77.9180 47 -77.3014 48 -77.3014 49 -79.0961 50 -79.9953 51 -78.7813 52 -78.7813 53 -77.0627 54 -77.0627 55 -78.6499 56 -78.6499 57 -78.7534 58 -78.7534 59 -79.0555 60 -78.5595 61 -78.5595 62 -78.5035 63 -78.5035 64 -78.6294 65 -78.6294 66 -78.8532 67 -78.8532 68 -78.6663 69 -78.6663 70 -78.1270 71 -78.1270 72 -78.7731 73 -78.7731 74 -78.1423 75 -78.1423 76 -79.9878 77 -76.7633 78 -79.2785 79 -79.2785 80 -77.6812 81 -77.6812 82 -79.3846 83 -79.3846 84 -79.4319 85 -79.4319 86 -78.4975 87 -42.9954 88 -42.1717 89 -42.7441 90 -43.9849 91 -41.6492 92 -41.6492 93 -42.1691 94 -42.1691 95 -40.8500 96 -40.8500 97 -40.9316 98 -40.9316 99 -41.9303 100 -41.9303 101 -41.6967 102 -41.6967 103 -42.1857 104 -42.1857 105 -41.5626 106 -41.5626 107 -42.2308 108 -42.6868 109 -42.5876 110 -44.0397 111 -40.8689 112 -40.7629 113 -41.9264 114 -41.9264 115 -42.7694 116 -42.7694 117 -41.6342 118 -41.6342 119 -41.4147 120 -41.4147 121 -42.4117 122 -42.4117 123 -42.8837 124 -42.8837 125 -42.8154 126 -42.8154 127 -42.3803 128 -42.3803 129 -42.3142 130 -42.3060 E-fermi : -3.1748 XC(G=0): -4.2305 alpha+bet : -3.3226 Fermi energy: -3.1748102331 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.1204 0.00000 302 3.1541 0.00000 303 3.2078 0.00000 304 3.2512 0.00000 305 3.2922 0.00000 306 3.3685 0.00000 307 3.3966 0.00000 308 3.4472 0.00000 309 3.4507 0.00000 310 3.5156 0.00000 311 3.5500 0.00000 312 3.5602 0.00000 313 3.6164 0.00000 314 3.6313 0.00000 315 3.6732 0.00000 316 3.7108 0.00000 317 3.7463 0.00000 318 3.7507 0.00000 319 3.7926 0.00000 320 3.8008 0.00000 321 3.8698 0.00000 322 3.8928 0.00000 323 3.9002 0.00000 324 3.9326 0.00000 325 3.9471 0.00000 326 4.0280 0.00000 327 4.0436 0.00000 328 4.0728 0.00000 329 4.0828 0.00000 330 4.1110 0.00000 331 4.1187 0.00000 332 4.1509 0.00000 333 4.2053 0.00000 334 4.2054 0.00000 335 4.2788 0.00000 336 4.2834 0.00000 337 4.3138 0.00000 338 4.3193 0.00000 339 4.3261 0.00000 340 4.3555 0.00000 341 4.3702 0.00000 342 4.3907 0.00000 343 4.4245 0.00000 344 4.4731 0.00000 345 4.5030 0.00000 346 4.5039 0.00000 347 4.5269 0.00000 348 4.5621 0.00000 349 4.5802 0.00000 350 4.6372 0.00000 351 4.6438 0.00000 352 4.6446 0.00000 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-22.4113 2.00000 49 -22.3844 2.00000 50 -22.3843 2.00000 51 -22.3469 2.00000 52 -22.0111 2.00000 53 -22.0100 2.00000 54 -21.9670 2.00000 55 -21.9661 2.00000 56 -21.9334 2.00000 57 -21.9291 2.00000 58 -21.8459 2.00000 59 -21.8296 2.00000 60 -21.7044 2.00000 61 -21.6997 2.00000 62 -21.4504 2.00000 63 -17.7001 2.00000 64 -17.0060 2.00000 65 -16.8149 2.00000 66 -16.5118 2.00000 67 -16.4522 2.00000 68 -16.3865 2.00000 69 -16.2726 2.00000 70 -16.1168 2.00000 71 -15.6873 2.00000 72 -15.6322 2.00000 73 -15.6071 2.00000 74 -15.0675 2.00000 75 -15.0627 2.00000 76 -15.0266 2.00000 77 -15.0245 2.00000 78 -15.0195 2.00000 79 -15.0116 2.00000 80 -14.9993 2.00000 81 -14.9772 2.00000 82 -14.9674 2.00000 83 -14.9571 2.00000 84 -14.9328 2.00000 85 -14.8627 2.00000 86 -14.8572 2.00000 87 -14.7829 2.00000 88 -14.7809 2.00000 89 -14.6150 2.00000 90 -14.6023 2.00000 91 -14.5858 2.00000 92 -14.2363 2.00000 93 -14.1895 2.00000 94 -14.1734 2.00000 95 -13.2912 2.00000 96 -13.0725 2.00000 97 -13.0475 2.00000 98 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2.00000 147 -9.1676 2.00000 148 -9.1607 2.00000 149 -9.0850 2.00000 150 -9.0173 2.00000 151 -8.9982 2.00000 152 -8.9210 2.00000 153 -8.9138 2.00000 154 -8.8854 2.00000 155 -8.8219 2.00000 156 -8.8131 2.00000 157 -8.8125 2.00000 158 -8.7305 2.00000 159 -8.6724 2.00000 160 -8.5236 2.00000 161 -8.4518 2.00000 162 -8.4261 2.00000 163 -8.0874 2.00000 164 -8.0482 2.00000 165 -8.0054 2.00000 166 -7.7317 2.00000 167 -7.6060 2.00000 168 -7.6048 2.00000 169 -7.5295 2.00000 170 -7.5084 2.00000 171 -7.4724 2.00000 172 -7.3661 2.00000 173 -7.2835 2.00000 174 -7.2829 2.00000 175 -7.1949 2.00000 176 -7.1912 2.00000 177 -7.1488 2.00000 178 -7.1251 2.00000 179 -7.0947 2.00000 180 -7.0622 2.00000 181 -7.0211 2.00000 182 -6.9461 2.00000 183 -6.9106 2.00000 184 -6.8625 2.00000 185 -6.8441 2.00000 186 -6.7674 2.00000 187 -6.7538 2.00000 188 -6.7147 2.00000 189 -6.7055 2.00000 190 -6.6804 2.00000 191 -6.6673 2.00000 192 -6.6136 2.00000 193 -6.5341 2.00000 194 -6.5273 2.00000 195 -6.5143 2.00000 196 -6.4834 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----------------------------------------------------------------------------------- total drift: -0.106616 0.000000 -0.028862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3163086281 eV energy without entropy= -677.3163086281 energy(sigma->0) = -677.31630863 d Force = 0.7583722E-02[ 0.213E-02, 0.130E-01] d Energy = 0.7934393E-02-0.351E-03 d Force = 0.2106002E+02[ 0.211E+02, 0.211E+02] d Ewald = 0.2106001E+02 0.984E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6681792E-02 (-0.1973806E+00) number of electron 560.0000026 magnetization augmentation part 34.7542927 magnetization free energy = -0.668146254269E+03 energy without entropy= -0.668146254269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4579994E-02 (-0.5378359E-02) number of electron 560.0000026 magnetization augmentation part 34.7520066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 0.9015 free energy = -0.668150834263E+03 energy without entropy= -0.668150834263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2804174E-03 (-0.1298231E-03) number of electron 560.0000026 magnetization augmentation part 34.7525410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 1.0652 1.8565 free energy = -0.668150553846E+03 energy without entropy= -0.668150553846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8784836E-04 (-0.9657079E-04) number of electron 560.0000026 magnetization augmentation part 34.7525410 magnetization free energy = -0.668150465997E+03 energy without entropy= -0.668150465997E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7759 2 -38.3778 3 -38.7551 4 -38.7551 5 -37.9424 6 -39.4256 7 -38.5890 8 -38.5890 9 -43.1755 10 -43.1755 11 -43.6514 12 -43.6514 13 -43.8447 14 -43.8689 15 -43.3257 16 -43.3257 17 -98.0906 18 -98.0906 19 -97.7303 20 -97.7303 21 -99.1001 22 -99.1001 23 -98.7285 24 -98.7285 25 -97.1827 26 -96.8784 27 -96.6971 28 -96.6971 29 -98.0485 30 -97.3809 31 -96.4902 32 -96.4902 33 -77.7793 34 -77.7793 35 -77.6893 36 -77.6893 37 -77.7494 38 -77.7494 39 -77.4926 40 -77.4926 41 -77.2012 42 -77.2012 43 -77.2219 44 -77.2219 45 -77.9263 46 -77.9263 47 -77.3018 48 -77.3018 49 -79.0923 50 -79.9910 51 -78.7848 52 -78.7848 53 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0.034615 4.06986 0.00000 5.91031 0.023231 0.000000 0.023607 ----------------------------------------------------------------------------------- total drift: -0.185269 0.000000 0.053481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3263839245 eV energy without entropy= -677.3263839245 energy(sigma->0) = -677.32638392 d Force = 0.9718851E-02[ 0.611E-02, 0.133E-01] d Energy = 0.1007530E-01-0.356E-03 d Force = 0.7835094E+01[ 0.783E+01, 0.784E+01] d Ewald = 0.7835070E+01 0.244E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010075 1 .order -0.009719 -0.013324 -0.006114 (g-gl).g = 0.342E-01 g.g = 0.377E-01 gl.gl = 0.379E-01 g(Force) = 0.377E-01 g(Stress)= 0.000E+00 ortho = 0.425E-02 gamma = 0.90375 trial = 0.32058 opt step = 0.59244 (harmonic = 0.59244) maximal distance =0.01666690 next E = -677.328620 (d E = -0.01231) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1220778E-02 (-0.1425900E+00) number of electron 560.0000017 magnetization augmentation part 34.7606696 magnetization free energy = -0.668151774623E+03 energy without entropy= -0.668151774623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3259094E-02 (-0.3901158E-02) number of electron 560.0000017 magnetization augmentation part 34.7583842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 0.9115 free energy = -0.668155033717E+03 energy without entropy= -0.668155033717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2029137E-03 (-0.9931201E-04) number of electron 560.0000017 magnetization augmentation part 34.7589563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 1.0592 1.8504 free energy = -0.668154830804E+03 energy without entropy= -0.668154830804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6123865E-04 (-0.7309067E-04) number of electron 560.0000017 magnetization augmentation part 34.7589563 magnetization free energy = -0.668154769565E+03 energy without entropy= -0.668154769565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7794 2 -38.3819 3 -38.7577 4 -38.7577 5 -37.9351 6 -39.4258 7 -38.5884 8 -38.5884 9 -43.1809 10 -43.1809 11 -43.6468 12 -43.6468 13 -43.8427 14 -43.8708 15 -43.3214 16 -43.3214 17 -98.0883 18 -98.0883 19 -97.7308 20 -97.7308 21 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2.00000 275 -3.8241 2.00000 276 -3.8061 2.00000 277 -3.6970 2.00000 278 -3.6045 2.00000 279 -3.5458 2.00000 280 -3.4222 2.00000 281 0.4468 0.00000 282 0.9525 0.00000 283 1.1411 0.00000 284 1.5262 0.00000 285 1.5749 0.00000 286 1.7851 0.00000 287 1.9453 0.00000 288 2.1015 0.00000 289 2.2455 0.00000 290 2.4016 0.00000 291 2.4172 0.00000 292 2.5705 0.00000 293 2.6505 0.00000 294 2.7284 0.00000 295 2.8261 0.00000 296 2.9686 0.00000 297 3.0031 0.00000 298 3.0564 0.00000 299 3.1078 0.00000 300 3.1179 0.00000 301 3.1276 0.00000 302 3.1587 0.00000 303 3.2058 0.00000 304 3.2582 0.00000 305 3.2952 0.00000 306 3.3670 0.00000 307 3.3976 0.00000 308 3.4528 0.00000 309 3.4529 0.00000 310 3.5231 0.00000 311 3.5480 0.00000 312 3.5615 0.00000 313 3.6222 0.00000 314 3.6347 0.00000 315 3.6771 0.00000 316 3.7249 0.00000 317 3.7492 0.00000 318 3.7565 0.00000 319 3.7992 0.00000 320 3.8074 0.00000 321 3.8785 0.00000 322 3.8941 0.00000 323 3.9077 0.00000 324 3.9397 0.00000 325 3.9519 0.00000 326 4.0431 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-0.04690 -0.063329 -0.035776 -0.002522 1.74801 14.56285 -0.04690 -0.063329 0.035776 -0.002522 3.27030 1.88336 0.20223 -0.037987 -0.001929 -0.026613 3.27030 14.17224 0.20223 -0.037987 0.001929 -0.026613 7.99788 1.86124 4.08751 0.019727 -0.047158 0.011615 7.99788 14.19436 4.08751 0.019727 0.047158 0.011615 7.72147 3.02769 3.09745 0.044767 0.026157 0.003440 7.72147 13.02791 3.09745 0.044767 -0.026157 0.003440 5.43734 0.00000 5.12146 0.022050 0.000000 -0.012570 4.07070 0.00000 5.91073 -0.022661 0.000000 0.010998 ----------------------------------------------------------------------------------- total drift: -0.144999 0.000000 0.029920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3299741759 eV energy without entropy= -677.3299741759 energy(sigma->0) = -677.32997418 d Force = 0.3001768E-02[ 0.819E-03, 0.518E-02] d Energy = 0.3590251E-02-0.588E-03 d Force = 0.6640485E+01[ 0.664E+01, 0.664E+01] d Ewald = 0.6640470E+01 0.157E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6414314E-02 (-0.2022089E+00) number of electron 560.0000012 magnetization augmentation part 34.7636635 magnetization free energy = -0.668161245117E+03 energy without entropy= -0.668161245117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4680117E-02 (-0.5325395E-02) number of electron 560.0000012 magnetization augmentation part 34.7624930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 0.9203 free energy = -0.668165925234E+03 energy without entropy= -0.668165925234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2542963E-03 (-0.1153567E-03) number of electron 560.0000012 magnetization augmentation part 34.7625257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 1.0329 1.8652 free energy = -0.668165670938E+03 energy without entropy= -0.668165670938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 296( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6560348E-04 (-0.9414027E-04) number of electron 560.0000012 magnetization augmentation part 34.7625257 magnetization free energy = -0.668165605334E+03 energy without entropy= -0.668165605334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7808 2 -38.3833 3 -38.7555 4 -38.7555 5 -37.9339 6 -39.4253 7 -38.5870 8 -38.5870 9 -43.1815 10 -43.1815 11 -43.6480 12 -43.6480 13 -43.8354 14 -43.8740 15 -43.3179 16 -43.3179 17 -98.0871 18 -98.0871 19 -97.7303 20 -97.7303 21 -99.0911 22 -99.0911 23 -98.7210 24 -98.7210 25 -97.1766 26 -96.8839 27 -96.6947 28 -96.6947 29 -98.0511 30 -97.3835 31 -96.4866 32 -96.4866 33 -77.7719 34 -77.7719 35 -77.6792 36 -77.6792 37 -77.7509 38 -77.7509 39 -77.4880 40 -77.4880 41 -77.2160 42 -77.2160 43 -77.2242 44 -77.2242 45 -77.9269 46 -77.9269 47 -77.2970 48 -77.2970 49 -79.0888 50 -79.9764 51 -78.7867 52 -78.7867 53 -77.0656 54 -77.0656 55 -78.6236 56 -78.6236 57 -78.7529 58 -78.7529 59 -79.0457 60 -78.5406 61 -78.5406 62 -78.4936 63 -78.4936 64 -78.6221 65 -78.6221 66 -78.8387 67 -78.8387 68 -78.6794 69 -78.6794 70 -78.1343 71 -78.1343 72 -78.7710 73 -78.7710 74 -78.1118 75 -78.1118 76 -79.9657 77 -76.7674 78 -79.2690 79 -79.2690 80 -77.6776 81 -77.6776 82 -79.4024 83 -79.4024 84 -79.4510 85 -79.4510 86 -78.5094 87 -42.9630 88 -42.1388 89 -42.7296 90 -44.0191 91 -41.6610 92 -41.6610 93 -42.1762 94 -42.1762 95 -40.8895 96 -40.8895 97 -40.9694 98 -40.9694 99 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4.48104 -0.009400 0.013296 -0.004048 8.86172 11.92884 5.30599 0.026946 -0.015230 0.023797 8.86172 4.12676 5.30599 0.026946 0.015230 0.023797 2.02412 3.50658 1.49296 0.021358 -0.006035 0.002180 2.02412 12.54902 1.49296 0.021358 0.006035 0.002180 1.28330 8.02780 1.35466 0.043780 0.000000 0.002494 6.00903 0.00000 1.46920 0.039254 0.000000 -0.003036 6.56656 11.74104 9.20657 0.072895 -0.007488 0.024580 6.56656 4.31456 9.20657 0.072895 0.007488 0.024580 8.42871 13.20728 8.12480 0.073548 -0.022034 0.056123 8.42871 2.84832 8.12480 0.073548 0.022034 0.056123 3.79644 10.81973 8.17255 0.036409 0.065012 -0.018304 3.79644 5.23587 8.17255 0.036409 -0.065012 -0.018304 0.27702 5.35030 2.22439 -0.014232 0.019903 -0.033111 0.27702 10.70530 2.22439 -0.014232 -0.019903 -0.033111 4.98899 2.73485 2.22044 -0.041189 0.020847 0.047953 4.98899 13.32075 2.22044 -0.041189 -0.020847 0.047953 1.44939 8.02780 5.33487 0.003933 0.000000 -0.003594 7.53310 8.02780 6.86222 0.074801 0.000000 -0.000588 2.29275 14.09383 5.78667 -0.013261 0.010129 -0.004223 2.29275 1.96177 5.78667 -0.013261 -0.010129 -0.004223 7.05489 0.00000 3.58310 0.007971 0.000000 -0.006478 0.51230 0.00000 0.54047 0.013951 0.000000 0.005643 5.57153 6.29153 3.53620 -0.016388 0.008938 0.041203 5.57153 9.76407 3.53620 -0.016388 -0.008938 0.041203 4.67331 11.93656 8.78856 -0.042443 -0.044671 0.001790 4.67331 4.11904 8.78856 -0.042443 0.044671 0.001790 8.44005 11.72056 8.42921 -0.050728 -0.005061 -0.028199 8.44005 4.33504 8.42921 -0.050728 0.005061 -0.028199 7.06245 13.63792 8.63328 -0.031183 0.029324 -0.032047 7.06245 2.41768 8.63328 -0.031183 -0.029324 -0.032047 9.50934 13.92334 8.76937 0.018911 0.007627 -0.053598 9.50934 2.13226 8.76937 0.018911 -0.007627 -0.053598 4.15196 9.54020 8.82311 0.028453 -0.016267 0.051678 4.15196 6.51540 8.82311 0.028453 0.016267 0.051678 2.38709 11.18671 8.35401 -0.099446 0.033882 0.000901 2.38709 4.86889 8.35401 -0.099446 -0.033882 0.000901 8.44607 13.39035 6.62718 0.004805 -0.009872 0.051410 8.44607 2.66525 6.62718 0.004805 0.009872 0.051410 4.16586 10.77171 6.72844 0.047084 -0.025520 -0.048718 4.16586 5.28389 6.72844 0.047084 0.025520 -0.048718 -1.13607 8.02780 9.67236 -0.020585 0.000000 0.080909 2.29757 8.02780 -0.33067 0.003955 0.000000 0.123933 7.19844 10.88910 5.70928 -0.005528 -0.012303 0.010284 7.19844 5.16650 5.70928 -0.005528 0.012303 0.010284 2.77533 14.04681 9.55809 0.020873 0.099733 -0.002729 2.77533 2.00879 9.55809 0.020873 -0.099733 -0.002729 6.53922 9.91179 9.93149 -0.037232 0.012088 0.046669 6.53922 6.14381 9.93149 -0.037232 -0.012088 0.046669 0.80370 10.97924 6.17380 0.027061 0.020447 0.017224 0.80370 5.07636 6.17380 0.027061 -0.020447 0.017224 2.72713 8.02780 2.67227 -0.009834 0.000000 -0.026741 4.02257 3.75615 1.68720 -0.008115 -0.030099 -0.030781 4.02257 12.29945 1.68720 -0.008115 0.030099 -0.030781 9.54952 4.17250 1.38524 -0.005183 -0.050538 -0.034840 9.54952 11.88310 1.38524 -0.005183 0.050538 -0.034840 1.78632 5.36197 2.28594 0.023121 -0.000566 0.029522 1.78632 10.69363 2.28594 0.023121 0.000566 0.029522 9.46653 6.64324 1.59930 -0.015287 0.038615 -0.035348 9.46653 9.41236 1.59930 -0.015287 -0.038615 -0.035348 4.65367 1.43418 1.44261 0.006519 0.008206 -0.046963 4.65367 14.62142 1.44261 0.006519 -0.008206 -0.046963 6.38069 3.08104 1.94775 0.046229 0.020518 -0.030490 6.38069 12.97456 1.94775 0.046229 -0.020518 -0.030490 9.29669 5.28508 3.58161 -0.023152 -0.004378 0.025671 9.29669 10.77052 3.58161 -0.023152 0.004378 0.025671 4.69848 2.48737 3.64238 -0.012381 -0.033404 0.018055 4.69848 13.56823 3.64238 -0.012381 0.033404 0.018055 7.22332 0.00000 -0.06937 0.067288 0.000000 -0.020059 5.32042 0.00000 10.35790 -0.016695 0.000000 -0.011783 1.44518 2.41891 3.07576 -0.050328 -0.021426 0.044081 1.44518 13.63669 3.07576 -0.050328 0.021426 0.044081 4.55988 6.51949 0.55914 -0.026756 0.023818 -0.049739 4.55988 9.53611 0.55914 -0.026756 -0.023818 -0.049739 2.38592 2.26374 -0.03280 0.006780 -0.000463 -0.002441 2.38592 13.79186 -0.03280 0.006780 0.000463 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-0.053141 0.037502 0.89287 10.00680 6.01426 0.007344 -0.040562 -0.010797 0.89287 6.04880 6.01426 0.007344 0.040562 -0.010797 1.28813 11.15922 7.03851 0.009050 -0.003193 -0.018402 1.28813 4.89638 7.03851 0.009050 0.003193 -0.018402 2.48600 8.02780 3.64121 -0.021905 0.000000 0.025893 3.69818 8.02780 2.56804 -0.030168 0.000000 0.031881 8.23360 0.00000 0.03896 -0.012185 0.000000 0.038380 7.01679 0.00000 -1.01573 0.020809 0.000000 -0.003402 5.82277 0.00000 9.52486 -0.006591 0.000000 0.015731 4.37932 0.00000 10.10319 0.033842 0.000000 0.009554 1.80001 2.30390 4.04128 -0.008566 -0.015558 -0.029112 1.80001 13.75170 4.04128 -0.008566 0.015558 -0.029112 0.45940 2.41488 3.17657 -0.042316 0.014871 -0.035443 0.45940 13.64072 3.17657 -0.042316 -0.014871 -0.035443 4.33268 5.57613 0.68104 0.050381 0.051310 0.031494 4.33268 10.47947 0.68104 0.050381 -0.051310 0.031494 5.13735 6.67295 1.34031 -0.012396 -0.046137 -0.042109 5.13735 9.38265 1.34031 -0.012396 0.046137 -0.042109 1.74764 1.49237 -0.04854 -0.074945 -0.044537 -0.003091 1.74764 14.56323 -0.04854 -0.074945 0.044537 -0.003091 3.26911 1.88251 0.20005 -0.007108 -0.012153 -0.020235 3.26911 14.17309 0.20005 -0.007108 0.012153 -0.020235 7.99951 1.86053 4.08645 0.024325 -0.030884 0.008027 7.99951 14.19507 4.08645 0.024325 0.030884 0.008027 7.72363 3.02850 3.09784 0.036962 0.026844 -0.003470 7.72363 13.02710 3.09784 0.036962 -0.026844 -0.003470 5.43804 0.00000 5.12172 0.025572 0.000000 -0.034093 4.07130 0.00000 5.91131 -0.032055 0.000000 0.003852 ----------------------------------------------------------------------------------- total drift: -0.125235 0.000000 0.106897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3398351919 eV energy without entropy= -677.3398351919 energy(sigma->0) = -677.33983519 d Force = 0.9026985E-02[ 0.699E-02, 0.111E-01] d Energy = 0.9861016E-02-0.834E-03 d Force = 0.1210152E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1210152E+02 0.559E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009861 1 .order -0.009027 -0.011063 -0.006991 (g-gl).g = 0.407E-01 g.g = 0.381E-01 gl.gl = 0.377E-01 g(Force) = 0.381E-01 g(Stress)= 0.000E+00 ortho = 0.301E-02 gamma = 1.07862 trial = 0.26744 opt step = 0.42333 (harmonic = 0.72651) maximal distance =0.01466717 next E = -677.342038 (d E = -0.01206) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2810188E-02 (-0.6904201E-01) number of electron 560.0000010 magnetization augmentation part 34.7652816 magnetization free energy = -0.668168481126E+03 energy without entropy= -0.668168481126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1594171E-02 (-0.1843321E-02) number of electron 560.0000010 magnetization augmentation part 34.7645665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 0.9401 free energy = -0.668170075297E+03 energy without entropy= -0.668170075297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 297( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9126850E-04 (-0.4164585E-04) number of electron 560.0000010 magnetization augmentation part 34.7645665 magnetization free energy = -0.668169984029E+03 energy without entropy= -0.668169984029E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3831 3 -38.7537 4 -38.7537 5 -37.9347 6 -39.4247 7 -38.5862 8 -38.5862 9 -43.1810 10 -43.1810 11 -43.6486 12 -43.6486 13 -43.8318 14 -43.8752 15 -43.3165 16 -43.3165 17 -98.0868 18 -98.0868 19 -97.7313 20 -97.7313 21 -99.0907 22 -99.0907 23 -98.7198 24 -98.7198 25 -97.1750 26 -96.8850 27 -96.6934 28 -96.6934 29 -98.0498 30 -97.3847 31 -96.4842 32 -96.4842 33 -77.7673 34 -77.7673 35 -77.6809 36 -77.6809 37 -77.7431 38 -77.7431 39 -77.5020 40 -77.5020 41 -77.2244 42 -77.2244 43 -77.2181 44 -77.2181 45 -77.9180 46 -77.9180 47 -77.2978 48 -77.2978 49 -79.0888 50 -79.9724 51 -78.7857 52 -78.7857 53 -77.0641 54 -77.0641 55 -78.6241 56 -78.6241 57 -78.7492 58 -78.7492 59 -79.0437 60 -78.5420 61 -78.5420 62 -78.5001 63 -78.5001 64 -78.6231 65 -78.6231 66 -78.8303 67 -78.8303 68 -78.6815 69 -78.6815 70 -78.1279 71 -78.1279 72 -78.7629 73 -78.7629 74 -78.1017 75 -78.1017 76 -79.9611 77 -76.7687 78 -79.2675 79 -79.2675 80 -77.6785 81 -77.6785 82 -79.4057 83 -79.4057 84 -79.4549 85 -79.4549 86 -78.5088 87 -42.9507 88 -42.1286 89 -42.7323 90 -44.0124 91 -41.6607 92 -41.6607 93 -42.1733 94 -42.1733 95 -40.8876 96 -40.8876 97 -40.9628 98 -40.9628 99 -41.8697 100 -41.8697 101 -41.6601 102 -41.6601 103 -42.1971 104 -42.1971 105 -41.5425 106 -41.5425 107 -42.2122 108 -42.6546 109 -42.5196 110 -44.0205 111 -40.8681 112 -40.7542 113 -41.9005 114 -41.9005 115 -42.7422 116 -42.7422 117 -41.6282 118 -41.6282 119 -41.4203 120 -41.4203 121 -42.4598 122 -42.4598 123 -42.9201 124 -42.9201 125 -42.8252 126 -42.8252 127 -42.3848 128 -42.3848 129 -42.3653 130 -42.3492 E-fermi : -3.1793 XC(G=0): -4.2204 alpha+bet : -3.3226 Fermi energy: -3.1792947690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1503 2.00000 2 -31.5080 2.00000 3 -31.4822 2.00000 4 -31.4815 2.00000 5 -31.3441 2.00000 6 -31.3439 2.00000 7 -31.1112 2.00000 8 -30.6616 2.00000 9 -27.5843 2.00000 10 -27.5752 2.00000 11 -27.0936 2.00000 12 -27.0860 2.00000 13 -26.4856 2.00000 14 -26.4855 2.00000 15 -26.1102 2.00000 16 -26.1091 2.00000 17 -24.5242 2.00000 18 -24.4769 2.00000 19 -24.1191 2.00000 20 -24.1152 2.00000 21 -24.0521 2.00000 22 -24.0396 2.00000 23 -23.7617 2.00000 24 -23.7613 2.00000 25 -23.7589 2.00000 26 -23.6442 2.00000 27 -23.5415 2.00000 28 -23.5282 2.00000 29 -23.4527 2.00000 30 -23.4047 2.00000 31 -23.3513 2.00000 32 -23.3418 2.00000 33 -23.2793 2.00000 34 -23.2762 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0.197E-03 0.455E-12 0.176E-02 ----------------------------------------------------------------------------------------------- -.143E+02 0.456E-10 0.659E+02 -.327E-12 -.109E-12 -.210E-11 0.142E+02 0.000E+00 -.663E+02 -.451E-01 -.268E-11 0.469E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12612 8.02780 3.77335 -0.019861 0.000000 -0.016654 4.47896 8.02780 6.36043 0.057803 0.000000 0.027661 5.40394 13.34228 6.37460 -0.008400 0.004171 0.002106 5.40394 2.71332 6.37460 -0.008400 -0.004171 0.002106 1.49700 0.00000 8.21912 -0.015138 0.000000 -0.006603 2.94014 0.00000 3.29585 0.029801 0.000000 0.025040 3.11918 4.78306 4.48147 -0.008123 -0.014364 -0.003268 3.11918 11.27254 4.48147 -0.008123 0.014364 -0.003268 8.86259 11.92897 5.30601 0.025255 -0.014888 0.026777 8.86259 4.12663 5.30601 0.025255 0.014888 0.026777 2.02401 3.50591 1.49325 0.027260 -0.008238 -0.002708 2.02401 12.54969 1.49325 0.027260 0.008238 -0.002708 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0.111883 7.19878 10.88949 5.70933 0.001045 -0.012366 0.011935 7.19878 5.16611 5.70933 0.001045 0.012366 0.011935 2.77573 14.04729 9.55577 -0.000292 0.079718 0.015397 2.77573 2.00831 9.55577 -0.000292 -0.079718 0.015397 6.53806 9.91282 9.93264 -0.046242 0.011886 0.046221 6.53806 6.14278 9.93264 -0.046242 -0.011886 0.046221 0.80449 10.97958 6.17437 0.028107 0.005776 0.004058 0.80449 5.07602 6.17437 0.028107 -0.005776 0.004058 2.72618 8.02780 2.67240 0.022514 0.000000 -0.011377 4.02326 3.75540 1.68743 -0.034218 -0.006238 -0.047188 4.02326 12.30020 1.68743 -0.034218 0.006238 -0.047188 9.54957 4.17202 1.38472 -0.008429 -0.065498 -0.048386 9.54957 11.88358 1.38472 -0.008429 0.065498 -0.048386 1.78598 5.36091 2.28589 0.051289 -0.010225 0.027366 1.78598 10.69469 2.28589 0.051289 0.010225 0.027366 9.46759 6.64226 1.59842 -0.023126 0.044835 -0.044123 9.46759 9.41334 1.59842 -0.023126 -0.044835 -0.044123 4.65474 1.43510 1.44177 0.009937 -0.013864 -0.065468 4.65474 14.62050 1.44177 0.009937 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8.00047 14.19548 4.08583 0.027177 0.021048 0.006390 7.72489 3.02897 3.09806 0.032869 0.027232 -0.006187 7.72489 13.02663 3.09806 0.032869 -0.027232 -0.006187 5.43845 0.00000 5.12187 0.027492 0.000000 -0.046002 4.07165 0.00000 5.91165 -0.037813 0.000000 0.000421 ----------------------------------------------------------------------------------- total drift: -0.088753 0.000000 0.095239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3436387543 eV energy without entropy= -677.3436387543 energy(sigma->0) = -677.34363875 d Force = 0.3542776E-02[ 0.301E-02, 0.407E-02] d Energy = 0.3803562E-02-0.261E-03 d Force = 0.7054597E+01[ 0.705E+01, 0.705E+01] d Ewald = 0.7054595E+01 0.204E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1225176E-02 (-0.2716561E+00) number of electron 560.0000009 magnetization augmentation part 34.7698488 magnetization free energy = -0.668168850121E+03 energy without entropy= -0.668168850121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6044618E-02 (-0.6950459E-02) number of electron 560.0000009 magnetization augmentation part 34.7686384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 0.9399 free energy = -0.668174894739E+03 energy without entropy= -0.668174894739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3352575E-03 (-0.1607821E-03) number of electron 560.0000009 magnetization augmentation part 34.7686103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4603 1.0386 1.8819 free energy = -0.668174559482E+03 energy without entropy= -0.668174559482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1081716E-03 (-0.1160741E-03) number of electron 560.0000009 magnetization augmentation part 34.7690253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 2.2251 0.9323 0.9323 free energy = -0.668174451310E+03 energy without entropy= -0.668174451310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 298( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2883193E-05 (-0.2015064E-04) number of electron 560.0000009 magnetization augmentation part 34.7690253 magnetization free energy = -0.668174448427E+03 energy without entropy= -0.668174448427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7816 2 -38.3840 3 -38.7484 4 -38.7484 5 -37.9386 6 -39.4229 7 -38.5836 8 -38.5836 9 -43.1791 10 -43.1791 11 -43.6504 12 -43.6504 13 -43.8208 14 -43.8776 15 -43.3117 16 -43.3117 17 -98.0874 18 -98.0874 19 -97.7277 20 -97.7277 21 -99.0807 22 -99.0807 23 -98.7103 24 -98.7103 25 -97.1710 26 -96.8860 27 -96.6898 28 -96.6898 29 -98.0460 30 -97.3861 31 -96.4805 32 -96.4805 33 -77.7692 34 -77.7692 35 -77.6719 36 -77.6719 37 -77.7361 38 -77.7361 39 -77.5289 40 -77.5289 41 -77.2276 42 -77.2276 43 -77.2133 44 -77.2133 45 -77.9082 46 -77.9082 47 -77.2913 48 -77.2913 49 -79.0819 50 -79.9653 51 -78.7806 52 -78.7806 53 -77.0687 54 -77.0687 55 -78.6136 56 -78.6136 57 -78.7442 58 -78.7442 59 -79.0374 60 -78.5496 61 -78.5496 62 -78.4927 63 -78.4927 64 -78.6211 65 -78.6211 66 -78.8210 67 -78.8210 68 -78.6850 69 -78.6850 70 -78.1054 71 -78.1054 72 -78.7545 73 -78.7545 74 -78.0859 75 -78.0859 76 -79.9501 77 -76.7706 78 -79.2597 79 -79.2597 80 -77.6814 81 -77.6814 82 -79.4130 83 -79.4130 84 -79.4506 85 -79.4506 86 -78.5073 87 -42.9411 88 -42.1087 89 -42.7296 90 -44.0039 91 -41.6590 92 -41.6590 93 -42.1679 94 -42.1679 95 -40.8845 96 -40.8845 97 -40.9562 98 -40.9562 99 -41.8576 100 -41.8576 101 -41.6469 102 -41.6469 103 -42.1865 104 -42.1865 105 -41.5359 106 -41.5359 107 -42.1960 108 -42.6358 109 -42.4980 110 -44.0153 111 -40.8704 112 -40.7591 113 -41.8920 114 -41.8920 115 -42.7267 116 -42.7267 117 -41.6385 118 -41.6385 119 -41.4257 120 -41.4257 121 -42.4693 122 -42.4693 123 -42.9401 124 -42.9401 125 -42.8162 126 -42.8162 127 -42.3823 128 -42.3823 129 -42.3701 130 -42.3519 E-fermi : -3.1752 XC(G=0): -4.2156 alpha+bet : -3.3226 Fermi energy: -3.1752190544 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- 8.12707 8.02780 3.77152 -0.020352 0.000000 -0.022505 4.48143 8.02780 6.36433 0.063718 0.000000 0.025122 5.40234 13.34269 6.37411 -0.003414 0.003583 0.004661 5.40234 2.71291 6.37411 -0.003414 -0.003583 0.004661 1.49544 0.00000 8.21850 -0.010983 0.000000 -0.011555 2.94424 0.00000 3.29582 0.019520 0.000000 0.026911 3.11826 4.78169 4.48234 -0.007846 -0.017207 -0.001366 3.11826 11.27391 4.48234 -0.007846 0.017207 -0.001366 8.86433 11.92923 5.30603 0.019504 -0.016768 0.031752 8.86433 4.12637 5.30603 0.019504 0.016768 0.031752 2.02381 3.50458 1.49385 0.031382 -0.012552 -0.012393 2.02381 12.55102 1.49385 0.031382 0.012552 -0.012393 1.28444 8.02780 1.35480 0.020675 0.000000 -0.009277 6.01136 0.00000 1.46712 0.037893 0.000000 -0.000245 6.56840 11.74213 9.20887 0.023965 0.005111 0.006160 6.56840 4.31347 9.20887 0.023965 -0.005111 0.006160 8.43146 13.20765 8.12662 -0.177853 -0.172544 -0.097413 8.43146 2.84795 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13.63881 8.63318 0.024758 0.020152 -0.020732 7.06278 2.41679 8.63318 0.024758 -0.020152 -0.020732 9.51036 13.92150 8.76745 0.171852 0.101720 0.059923 9.51036 2.13410 8.76745 0.171852 -0.101720 0.059923 4.15087 9.54006 8.82437 0.043326 -0.060141 0.062313 4.15087 6.51554 8.82437 0.043326 0.060141 0.062313 2.38851 11.18742 8.35339 -0.114009 0.013216 -0.015162 2.38851 4.86818 8.35339 -0.114009 -0.013216 -0.015162 8.44671 13.39039 6.62789 0.018955 -0.020825 0.080846 8.44671 2.66521 6.62789 0.018955 0.020825 0.080846 4.16990 10.77220 6.72890 0.044481 -0.049763 -0.040688 4.16990 5.28340 6.72890 0.044481 0.049763 -0.040688 -1.14818 8.02780 9.67635 0.037628 0.000000 0.125283 2.30099 8.02780 -0.32860 -0.065544 0.000000 0.068129 7.19945 10.89028 5.70942 0.008228 -0.024330 0.020845 7.19945 5.16532 5.70942 0.008228 0.024330 0.020845 2.77655 14.04825 9.55114 -0.026951 0.022882 0.025698 2.77655 2.00735 9.55114 -0.026951 -0.022882 0.025698 6.53574 9.91489 9.93494 -0.054349 0.007281 0.041802 6.53574 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0.014706 0.000000 0.002372 1.79556 2.30557 4.03951 -0.012204 -0.027039 -0.055504 1.79556 13.75003 4.03951 -0.012204 0.027039 -0.055504 0.45437 2.41390 3.17573 -0.036660 0.020011 -0.041959 0.45437 13.64170 3.17573 -0.036660 -0.020011 -0.041959 4.33273 5.57630 0.67719 0.057247 0.029261 0.055079 4.33273 10.47930 0.67719 0.057247 -0.029261 0.055079 5.13339 6.67681 1.34215 -0.013617 -0.074718 -0.034949 5.13339 9.37879 1.34215 -0.013617 0.074718 -0.034949 1.74699 1.49171 -0.05143 -0.095470 -0.060467 -0.003161 1.74699 14.56389 -0.05143 -0.095470 0.060467 -0.003161 3.26704 1.88101 0.19624 0.047424 -0.030565 -0.008136 3.26704 14.17459 0.19624 0.047424 0.030565 -0.008136 8.00237 1.85929 4.08458 0.032118 -0.003600 0.002806 8.00237 14.19631 4.08458 0.032118 0.003600 0.002806 7.72741 3.02990 3.09851 0.023259 0.028109 -0.014880 7.72741 13.02570 3.09851 0.023259 -0.028109 -0.014880 5.43927 0.00000 5.12217 0.031937 0.000000 -0.070283 4.07235 0.00000 5.91233 -0.047817 0.000000 -0.007132 ----------------------------------------------------------------------------------- total drift: -0.047215 0.000000 0.088017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3469368891 eV energy without entropy= -677.3469368891 energy(sigma->0) = -677.34693689 d Force = 0.3385880E-02[ 0.750E-03, 0.602E-02] d Energy = 0.3298135E-02 0.877E-04 d Force = 0.1411156E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1411155E+02 0.104E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5314098E-02 (-0.1763754E+00) number of electron 560.0000007 magnetization augmentation part 34.7658194 magnetization free energy = -0.668179765408E+03 energy without entropy= -0.668179765408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4047587E-02 (-0.4540849E-02) number of electron 560.0000007 magnetization augmentation part 34.7678809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8857 0.8857 free energy = -0.668183812995E+03 energy without entropy= -0.668183812995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2039323E-03 (-0.9795983E-04) number of electron 560.0000007 magnetization augmentation part 34.7663896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 1.0169 1.8127 free energy = -0.668183609063E+03 energy without entropy= -0.668183609063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 299( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5819900E-04 (-0.7521963E-04) number of electron 560.0000007 magnetization augmentation part 34.7663896 magnetization free energy = -0.668183550864E+03 energy without entropy= -0.668183550864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3844 3 -38.7503 4 -38.7503 5 -37.9336 6 -39.4221 7 -38.5838 8 -38.5838 9 -43.1835 10 -43.1835 11 -43.6449 12 -43.6449 13 -43.8172 14 -43.8747 15 -43.3168 16 -43.3168 17 -98.0894 18 -98.0894 19 -97.7324 20 -97.7324 21 -99.0825 22 -99.0825 23 -98.7086 24 -98.7086 25 -97.1705 26 -96.8898 27 -96.6869 28 -96.6869 29 -98.0483 30 -97.3890 31 -96.4809 32 -96.4809 33 -77.7795 34 -77.7795 35 -77.6832 36 -77.6832 37 -77.7404 38 -77.7404 39 -77.5129 40 -77.5129 41 -77.2203 42 -77.2203 43 -77.2147 44 -77.2147 45 -77.9140 46 -77.9140 47 -77.2955 48 -77.2955 49 -79.0722 50 -79.9585 51 -78.7810 52 -78.7810 53 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0.000E+00 -.646E+02 0.800E-01 0.287E-11 0.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12762 8.02780 3.76991 -0.023527 0.000000 -0.020554 4.48387 8.02780 6.36754 0.064893 0.000000 0.022750 5.40108 13.34303 6.37377 0.001174 0.003828 0.007700 5.40108 2.71257 6.37377 0.001174 -0.003828 0.007700 1.49414 0.00000 8.21791 -0.014249 0.000000 -0.015372 2.94757 0.00000 3.29602 0.015527 0.000000 0.025983 3.11748 4.78048 4.48300 -0.006749 -0.018578 -0.001047 3.11748 11.27512 4.48300 -0.006749 0.018578 -0.001047 8.86584 11.92929 5.30632 0.015746 -0.013569 0.030582 8.86584 4.12631 5.30632 0.015746 0.013569 0.030582 2.02392 3.50345 1.49419 0.035167 -0.016704 -0.017393 2.02392 12.55215 1.49419 0.035167 0.016704 -0.017393 1.28521 8.02780 1.35480 0.020618 0.000000 -0.009123 6.01289 0.00000 1.46606 0.024834 0.000000 0.004647 6.56954 11.74274 9.21010 -0.004928 0.004103 0.003499 6.56954 4.31286 9.21010 -0.004928 -0.004103 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0.00000 9.52953 -0.006130 0.000000 0.008839 4.37913 0.00000 10.10432 -0.000517 0.000000 -0.002691 1.79318 2.30619 4.03812 -0.010743 -0.034845 -0.046282 1.79318 13.74941 4.03812 -0.010743 0.034845 -0.046282 0.45148 2.41357 3.17494 -0.032480 0.021199 -0.039950 0.45148 13.64203 3.17494 -0.032480 -0.021199 -0.039950 4.33325 5.57663 0.67569 0.056189 0.025108 0.057266 4.33325 10.47897 0.67569 0.056189 -0.025108 0.057266 5.13124 6.67815 1.34280 -0.014656 -0.077993 -0.036777 5.13124 9.37745 1.34280 -0.014656 0.077993 -0.036777 1.74583 1.49085 -0.05293 -0.078504 -0.036039 -0.001271 1.74583 14.56475 -0.05293 -0.078504 0.036039 -0.001271 3.26638 1.87998 0.19422 0.049039 -0.026037 -0.005895 3.26638 14.17562 0.19422 0.049039 0.026037 -0.005895 8.00412 1.85863 4.08365 0.029133 -0.001736 0.000317 8.00412 14.19697 4.08365 0.029133 0.001736 0.000317 7.72955 3.03086 3.09872 0.015221 0.026205 -0.022600 7.72955 13.02474 3.09872 0.015221 -0.026205 -0.022600 5.44018 0.00000 5.12179 0.013189 0.000000 -0.023869 4.07248 0.00000 5.91279 -0.020881 0.000000 -0.003758 ----------------------------------------------------------------------------------- total drift: -0.068707 0.000000 0.100068 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3553393881 eV energy without entropy= -677.3553393881 energy(sigma->0) = -677.35533939 d Force = 0.8034775E-02[ 0.642E-02, 0.965E-02] d Energy = 0.8402499E-02-0.368E-03 d Force = 0.1998747E+02[ 0.200E+02, 0.200E+02] d Ewald = 0.1998746E+02 0.402E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008402 1 .order -0.008035 -0.009648 -0.006421 (g-gl).g = 0.512E-01 g.g = 0.508E-01 gl.gl = 0.381E-01 g(Force) = 0.508E-01 g(Stress)= 0.000E+00 ortho = 0.241E-02 gamma = 1.34278 trial = 0.17857 opt step = 0.53391 (harmonic = 0.53391) maximal distance =0.02629471 next E = -677.361360 (d E = -0.01442) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4485661E-02 (-0.6990205E+00) number of electron 559.9999999 magnetization augmentation part 34.7600323 magnetization free energy = -0.668179123402E+03 energy without entropy= -0.668179123402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1588400E-01 (-0.1795662E-01) number of electron 560.0000000 magnetization augmentation part 34.7646131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 0.8863 free energy = -0.668195007402E+03 energy without entropy= -0.668195007402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8478178E-03 (-0.3995165E-03) number of electron 560.0000000 magnetization augmentation part 34.7611529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 1.0209 1.7809 free energy = -0.668194159585E+03 energy without entropy= -0.668194159585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2910151E-03 (-0.3003386E-03) number of electron 559.9999999 magnetization augmentation part 34.7587326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.1256 0.9114 0.9114 free energy = -0.668193868569E+03 energy without entropy= -0.668193868569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 300( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3710702E-05 (-0.5133909E-04) number of electron 559.9999999 magnetization augmentation part 34.7587326 magnetization free energy = -0.668193872280E+03 energy without entropy= -0.668193872280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.7969 2 -38.3868 3 -38.7586 4 -38.7586 5 -37.9173 6 -39.4216 7 -38.5868 8 -38.5868 9 -43.1963 10 -43.1963 11 -43.6337 12 -43.6337 13 -43.8127 14 -43.8693 15 -43.3296 16 -43.3296 17 -98.0934 18 -98.0934 19 -97.7395 20 -97.7395 21 -99.0852 22 -99.0852 23 -98.7058 24 -98.7058 25 -97.1717 26 -96.8997 27 -96.6819 28 -96.6819 29 -98.0563 30 -97.3936 31 -96.4849 32 -96.4849 33 -77.7958 34 -77.7958 35 -77.7125 36 -77.7125 37 -77.7464 38 -77.7464 39 -77.4866 40 -77.4866 41 -77.2093 42 -77.2093 43 -77.2178 44 -77.2178 45 -77.9194 46 -77.9194 47 -77.3108 48 -77.3108 49 -79.0560 50 -79.9456 51 -78.7859 52 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0.140E+02 0.000E+00 -.631E+02 0.972E-01 0.103E-10 0.156E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12872 8.02780 3.76672 -0.037114 0.000000 -0.015879 4.48873 8.02780 6.37394 0.062833 0.000000 0.013118 5.39858 13.34372 6.37310 0.008249 0.005910 0.013569 5.39858 2.71188 6.37310 0.008249 -0.005910 0.013569 1.49156 0.00000 8.21676 -0.012590 0.000000 -0.015919 2.95418 0.00000 3.29643 0.012137 0.000000 0.025008 3.11593 4.77808 4.48431 -0.002748 -0.014598 -0.004795 3.11593 11.27752 4.48431 -0.002748 0.014598 -0.004795 8.86885 11.92940 5.30689 0.012908 -0.009379 0.029839 8.86885 4.12620 5.30689 0.012908 0.009379 0.029839 2.02414 3.50119 1.49489 0.043102 -0.025573 -0.027538 2.02414 12.55441 1.49489 0.043102 0.025573 -0.027538 1.28673 8.02780 1.35479 0.017967 0.000000 -0.011465 6.01592 0.00000 1.46393 -0.001696 0.000000 -0.002666 6.57183 11.74394 9.21256 -0.061116 0.008467 0.004937 6.57183 4.31166 9.21256 -0.061116 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0.000000 0.068982 4.07273 0.00000 5.91371 0.034593 0.000000 0.004496 ----------------------------------------------------------------------------------- total drift: -0.034377 0.000000 0.070410 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3642343084 eV energy without entropy= -677.3642343084 energy(sigma->0) = -677.36423431 d Force = 0.8336011E-02[ 0.389E-02, 0.128E-01] d Energy = 0.8894920E-02-0.559E-03 d Force = 0.3980488E+02[ 0.398E+02, 0.398E+02] d Ewald = 0.3980485E+02 0.252E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1633162E-02 (-0.1341449E+00) number of electron 559.9999995 magnetization augmentation part 34.7569828 magnetization free energy = -0.668192235407E+03 energy without entropy= -0.668192235407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3093758E-02 (-0.3490430E-02) number of electron 559.9999995 magnetization augmentation part 34.7590141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 free energy = -0.668195329165E+03 energy without entropy= -0.668195329165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1534736E-03 (-0.7402370E-04) number of electron 559.9999995 magnetization augmentation part 34.7576522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 1.0084 1.8545 free energy = -0.668195175692E+03 energy without entropy= -0.668195175692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 301( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3605328E-04 (-0.5850343E-04) number of electron 559.9999995 magnetization augmentation part 34.7576522 magnetization free energy = -0.668195139638E+03 energy without entropy= -0.668195139638E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8034 2 -38.3887 3 -38.7633 4 -38.7633 5 -37.9083 6 -39.4208 7 -38.5886 8 -38.5886 9 -43.2031 10 -43.2031 11 -43.6281 12 -43.6281 13 -43.8109 14 -43.8666 15 -43.3361 16 -43.3361 17 -98.0954 18 -98.0954 19 -97.7429 20 -97.7429 21 -99.0868 22 -99.0868 23 -98.7046 24 -98.7046 25 -97.1728 26 -96.9049 27 -96.6797 28 -96.6797 29 -98.0602 30 -97.3949 31 -96.4872 32 -96.4872 33 -77.8044 34 -77.8044 35 -77.7228 36 -77.7228 37 -77.7503 38 -77.7503 39 -77.4749 40 -77.4749 41 -77.2041 42 -77.2041 43 -77.2195 44 -77.2195 45 -77.9239 46 -77.9239 47 -77.3157 48 -77.3157 49 -79.0482 50 -79.9402 51 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0.623E+02 0.313E-12 -.554E-12 0.250E-11 0.140E+02 0.000E+00 -.623E+02 0.840E-01 0.104E-11 0.959E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12920 8.02780 3.76532 -0.039471 0.000000 -0.017539 4.49086 8.02780 6.37674 0.061381 0.000000 0.014688 5.39748 13.34403 6.37281 0.009112 0.006287 0.014023 5.39748 2.71157 6.37281 0.009112 -0.006287 0.014023 1.49043 0.00000 8.21625 -0.011961 0.000000 -0.016468 2.95708 0.00000 3.29661 0.011710 0.000000 0.025468 3.11525 4.77703 4.48488 -0.002043 -0.012416 -0.005282 3.11525 11.27857 4.48488 -0.002043 0.012416 -0.005282 8.87017 11.92945 5.30715 0.010782 -0.007032 0.030911 8.87017 4.12615 5.30715 0.010782 0.007032 0.030911 2.02424 3.50020 1.49519 0.045733 -0.031327 -0.032057 2.02424 12.55540 1.49519 0.045733 0.031327 -0.032057 1.28740 8.02780 1.35478 0.016642 0.000000 -0.011345 6.01725 0.00000 1.46300 -0.011321 0.000000 -0.008853 6.57284 11.74447 9.21363 -0.083421 0.010390 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5.44277 0.00000 5.12071 -0.040399 0.000000 0.108738 4.07284 0.00000 5.91411 0.058615 0.000000 0.007797 ----------------------------------------------------------------------------------- total drift: -0.036968 0.000000 0.112027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3648612480 eV energy without entropy= -677.3648612480 energy(sigma->0) = -677.36486125 d Force = 0.4045876E-03[-0.898E-03, 0.171E-02] d Energy = 0.6269396E-03-0.222E-03 d Force = 0.1746523E+02[ 0.175E+02, 0.175E+02] d Ewald = 0.1746524E+02-0.156E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3339383E-02 (-0.2384852E+00) number of electron 559.9999989 magnetization augmentation part 34.7552050 magnetization free energy = -0.668198515074E+03 energy without entropy= -0.668198515074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5299514E-02 (-0.5975004E-02) number of electron 559.9999989 magnetization augmentation part 34.7577295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7876 0.7876 free energy = -0.668203814588E+03 energy without entropy= -0.668203814588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2196725E-03 (-0.1217682E-03) number of electron 559.9999989 magnetization augmentation part 34.7561323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 1.0658 1.7085 free energy = -0.668203594916E+03 energy without entropy= -0.668203594916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8035723E-04 (-0.1050154E-03) number of electron 559.9999989 magnetization augmentation part 34.7544085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 2.0748 1.0389 0.8151 free energy = -0.668203514558E+03 energy without entropy= -0.668203514558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 302( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.7495270E-05 (-0.1766334E-04) number of electron 559.9999989 magnetization augmentation part 34.7544085 magnetization free energy = -0.668203522054E+03 energy without entropy= -0.668203522054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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0.00000 0.00000 0.00000 0.00000 vdW -9.59883 -9.59356 -8.05359 0.00000 -0.00000 0.28729 ------------------------------------------------------------------------------------- Total -3.96252 4.55279 -0.24748 0.00000 0.00000 -0.94665 in kB -1.79050 2.05721 -0.11182 0.00000 0.00000 -0.42775 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.12953 8.02780 3.76338 -0.041678 0.000000 -0.015159 4.49406 8.02780 6.38047 0.066519 0.000000 0.011162 5.39613 13.34446 6.37253 0.011064 0.005092 0.016960 5.39613 2.71114 6.37253 0.011064 -0.005092 0.016960 1.48889 0.00000 8.21547 -0.008178 0.000000 -0.017499 2.96091 0.00000 3.29703 0.004386 0.000000 0.025365 3.11436 4.77558 4.48558 -0.001201 -0.009880 -0.003985 3.11436 11.28002 4.48558 -0.001201 0.009880 -0.003985 8.87195 11.92946 5.30770 0.005201 -0.001979 0.032152 8.87195 4.12614 5.30770 0.005201 0.001979 0.032152 2.02470 3.49870 1.49535 0.040939 -0.037494 -0.033037 2.02470 12.55690 1.49535 0.040939 0.037494 -0.033037 1.28838 8.02780 1.35469 0.017218 0.000000 -0.012095 6.01888 0.00000 1.46174 -0.014478 0.000000 -0.009740 6.57352 11.74522 9.21506 -0.092966 0.015033 0.001053 6.57352 4.31038 9.21506 -0.092966 -0.015033 0.001053 8.43194 13.20275 8.12769 0.081909 0.158959 0.045519 8.43194 2.85285 8.12769 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-0.011614 1.78360 2.30827 4.03245 -0.006972 -0.065276 0.001291 1.78360 13.74733 4.03245 -0.006972 0.065276 0.001291 0.43977 2.41243 3.17154 -0.021069 0.025045 -0.026597 0.43977 13.64317 3.17154 -0.021069 -0.025045 -0.026597 4.33569 5.57810 0.67017 0.048874 0.032951 0.055503 4.33569 10.47750 0.67017 0.048874 -0.032951 0.055503 5.12253 6.68284 1.34505 -0.015547 -0.078478 -0.039724 5.12253 9.37276 1.34505 -0.015547 0.078478 -0.039724 1.74099 1.48766 -0.05891 -0.026184 0.040207 0.005237 1.74099 14.56794 -0.05891 -0.026184 -0.040207 0.005237 3.26415 1.87578 0.18616 0.022753 0.001024 -0.005422 3.26415 14.17982 0.18616 0.022753 -0.001024 -0.005422 8.01123 1.85600 4.07989 0.010930 -0.008574 -0.005554 8.01123 14.19960 4.07989 0.010930 0.008574 -0.005554 7.73802 3.03485 3.09925 -0.007305 0.010910 -0.038037 7.73802 13.02075 3.09925 -0.007305 -0.010910 -0.038037 5.44349 0.00000 5.12108 -0.041323 0.000000 0.110789 4.07341 0.00000 5.91469 0.071314 0.000000 0.009614 ----------------------------------------------------------------------------------- total drift: 0.030707 0.000000 0.062405 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3724148626 eV energy without entropy= -677.3724148626 energy(sigma->0) = -677.37241486 d Force = 0.7173896E-02[ 0.633E-02, 0.802E-02] d Energy = 0.7553615E-02-0.380E-03 d Force = 0.2512203E+02[ 0.251E+02, 0.251E+02] d Ewald = 0.2512202E+02 0.752E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007554 1 .order -0.007174 -0.008020 -0.006328 (g-gl).g = 0.676E-01 g.g = 0.608E-01 gl.gl = 0.508E-01 g(Force) = 0.608E-01 g(Stress)= 0.000E+00 ortho =-0.577E-02 gamma = 1.33160 trial = 0.15106 opt step = 0.60425 (harmonic = 0.71589) maximal distance =0.03972547 next E = -677.383865 (d E = -0.01900) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3578241E-01 (-0.2139782E+01) number of electron 559.9999979 magnetization augmentation part 34.7508644 magnetization free energy = -0.668167732145E+03 energy without entropy= -0.668167732145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4853873E-01 (-0.5411936E-01) number of electron 559.9999979 magnetization augmentation part 34.7585786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7785 0.7785 free energy = -0.668216270875E+03 energy without entropy= -0.668216270875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2136063E-02 (-0.1077737E-02) number of electron 559.9999979 magnetization augmentation part 34.7524890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 1.0667 1.7043 free energy = -0.668214134812E+03 energy without entropy= -0.668214134812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1054462E-02 (-0.9223871E-03) number of electron 559.9999979 magnetization augmentation part 34.7465576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 2.0793 1.0454 0.8108 free energy = -0.668213080350E+03 energy without entropy= -0.668213080350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2873625E-04 (-0.1650670E-03) number of electron 559.9999979 magnetization augmentation part 34.7480210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3375 2.5622 0.9959 0.9959 0.7959 free energy = -0.668213109086E+03 energy without entropy= -0.668213109086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 303( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2134594E-04 (-0.3969349E-04) number of electron 559.9999979 magnetization augmentation part 34.7480210 magnetization free energy = -0.668213130432E+03 energy without entropy= -0.668213130432E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8104 2 -38.3922 3 -38.7611 4 -38.7611 5 -37.9114 6 -39.4133 7 -38.5836 8 -38.5836 9 -43.2085 10 -43.2085 11 -43.6125 12 -43.6125 13 -43.7872 14 -43.8532 15 -43.3087 16 -43.3087 17 -98.0918 18 -98.0918 19 -97.7640 20 -97.7640 21 -99.0919 22 -99.0919 23 -98.7143 24 -98.7143 25 -97.1461 26 -96.9025 27 -96.6632 28 -96.6632 29 -98.0621 30 -97.4019 31 -96.4873 32 -96.4873 33 -77.7664 34 -77.7664 35 -77.7049 36 -77.7049 37 -77.7336 38 -77.7336 39 -77.5211 40 -77.5211 41 -77.2408 42 -77.2408 43 -77.2693 44 -77.2693 45 -77.9001 46 -77.9001 47 -77.3315 48 -77.3315 49 -79.0174 50 -79.9082 51 -78.7750 52 -78.7750 53 -77.0627 54 -77.0627 55 -78.6030 56 -78.6030 57 -78.7260 58 -78.7260 59 -79.0267 60 -78.5002 61 -78.5002 62 -78.5070 63 -78.5070 64 -78.6017 65 -78.6017 66 -78.8348 67 -78.8348 68 -78.6315 69 -78.6315 70 -78.1568 71 -78.1568 72 -78.7443 73 -78.7443 74 -78.1265 75 -78.1265 76 -79.8979 77 -76.7799 78 -79.2308 79 -79.2308 80 -77.7105 81 -77.7105 82 -79.3815 83 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0.00000 314 3.6420 0.00000 315 3.6735 0.00000 316 3.7347 0.00000 317 3.7442 0.00000 318 3.7442 0.00000 319 3.7944 0.00000 320 3.8089 0.00000 321 3.8781 0.00000 322 3.8928 0.00000 323 3.9140 0.00000 324 3.9331 0.00000 325 3.9701 0.00000 326 4.0415 0.00000 327 4.0520 0.00000 328 4.0863 0.00000 329 4.1011 0.00000 330 4.1133 0.00000 331 4.1195 0.00000 332 4.1416 0.00000 333 4.1955 0.00000 334 4.2046 0.00000 335 4.2870 0.00000 336 4.3005 0.00000 337 4.3196 0.00000 338 4.3237 0.00000 339 4.3310 0.00000 340 4.3610 0.00000 341 4.3861 0.00000 342 4.4133 0.00000 343 4.4494 0.00000 344 4.4873 0.00000 345 4.4957 0.00000 346 4.5065 0.00000 347 4.5285 0.00000 348 4.5856 0.00000 349 4.6049 0.00000 350 4.6519 0.00000 351 4.6609 0.00000 352 4.6703 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1380 2.00000 2 -31.5357 2.00000 3 -31.4891 2.00000 4 -31.4883 2.00000 5 -31.3417 2.00000 6 -31.3416 2.00000 7 -31.1191 2.00000 8 -30.6394 2.00000 9 -27.5257 2.00000 10 -27.5167 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3794372143 eV energy without entropy= -677.3794372143 energy(sigma->0) = -677.37943721 d Force = 0.6950646E-02[-0.508E-02, 0.190E-01] d Energy = 0.7022352E-02-0.717E-04 d Force = 0.7548561E+02[ 0.756E+02, 0.754E+02] d Ewald = 0.7548541E+02 0.208E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2091703E-02 (-0.9471486E-01) number of electron 559.9999979 magnetization augmentation part 34.7502068 magnetization free energy = -0.668211017382E+03 energy without entropy= -0.668211017382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2066413E-02 (-0.2270468E-02) number of electron 559.9999979 magnetization augmentation part 34.7490371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7666 0.7666 free energy = -0.668213083795E+03 energy without entropy= -0.668213083795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 304( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8804779E-04 (-0.4513108E-04) number of electron 559.9999979 magnetization augmentation part 34.7490371 magnetization free energy = -0.668212995748E+03 energy without entropy= -0.668212995748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8100 2 -38.3933 3 -38.7614 4 -38.7614 5 -37.9111 6 -39.4127 7 -38.5837 8 -38.5837 9 -43.2077 10 -43.2077 11 -43.6131 12 -43.6131 13 -43.7880 14 -43.8532 15 -43.3102 16 -43.3102 17 -98.0920 18 -98.0920 19 -97.7616 20 -97.7616 21 -99.0908 22 -99.0908 23 -98.7132 24 -98.7132 25 -97.1486 26 -96.9030 27 -96.6645 28 -96.6645 29 -98.0623 30 -97.3988 31 -96.4884 32 -96.4884 33 -77.7731 34 -77.7731 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0.037029 -0.006115 7.74358 3.03776 3.09905 -0.003169 -0.011870 -0.021582 7.74358 13.01784 3.09905 -0.003169 0.011870 -0.021582 5.44521 0.00000 5.12195 -0.041921 0.000000 0.113467 4.07476 0.00000 5.91605 0.103278 0.000000 0.011881 ----------------------------------------------------------------------------------- total drift: -0.029676 0.000000 0.220142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3798616195 eV energy without entropy= -677.3798616195 energy(sigma->0) = -677.37986162 d Force = 0.4098338E-03[-0.253E-03, 0.107E-02] d Energy = 0.4244053E-03-0.146E-04 d Force =-0.1595546E+02[-0.160E+02,-0.160E+02] d Ewald =-0.1595546E+02 0.490E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5590013E-02 (-0.1407168E+00) number of electron 559.9999979 magnetization augmentation part 34.7554537 magnetization free energy = -0.668218673809E+03 energy without entropy= -0.668218673809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3189455E-02 (-0.3622899E-02) number of electron 559.9999979 magnetization augmentation part 34.7542694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 0.9366 free energy = -0.668221863264E+03 energy without entropy= -0.668221863264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2104184E-03 (-0.7994784E-04) number of electron 559.9999979 magnetization augmentation part 34.7540745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 1.0679 1.7726 free energy = -0.668221652845E+03 energy without entropy= -0.668221652845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 305( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7327704E-04 (-0.5369270E-04) number of electron 559.9999979 magnetization augmentation part 34.7540745 magnetization free energy = -0.668221579568E+03 energy without entropy= -0.668221579568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8087 2 -38.3929 3 -38.7639 4 -38.7639 5 -37.9130 6 -39.4144 7 -38.5845 8 -38.5845 9 -43.2062 10 -43.2062 11 -43.6164 12 -43.6164 13 -43.7852 14 -43.8547 15 -43.3094 16 -43.3094 17 -98.0917 18 -98.0917 19 -97.7615 20 -97.7615 21 -99.0818 22 -99.0818 23 -98.7124 24 -98.7124 25 -97.1476 26 -96.9032 27 -96.6657 28 -96.6657 29 -98.0589 30 -97.4017 31 -96.4860 32 -96.4860 33 -77.7669 34 -77.7669 35 -77.7003 36 -77.7003 37 -77.7448 38 -77.7448 39 -77.5127 40 -77.5127 41 -77.2475 42 -77.2475 43 -77.2632 44 -77.2632 45 -77.9042 46 -77.9042 47 -77.3321 48 -77.3321 49 -79.0234 50 -79.9114 51 -78.7756 52 -78.7756 53 -77.0677 54 -77.0677 55 -78.6000 56 -78.6000 57 -78.7252 58 -78.7252 59 -79.0239 60 -78.5184 61 -78.5184 62 -78.4909 63 -78.4909 64 -78.6024 65 -78.6024 66 -78.8270 67 -78.8270 68 -78.6436 69 -78.6436 70 -78.1269 71 -78.1269 72 -78.7448 73 -78.7448 74 -78.1207 75 -78.1207 76 -79.8950 77 -76.7833 78 -79.2279 79 -79.2279 80 -77.7094 81 -77.7094 82 -79.3900 83 -79.3900 84 -79.4817 85 -79.4817 86 -78.5253 87 -42.9280 88 -41.9690 89 -42.6364 90 -43.9595 91 -41.6424 92 -41.6424 93 -42.1745 94 -42.1745 95 -40.8798 96 -40.8798 97 -40.9599 98 -40.9599 99 -41.8554 100 -41.8554 101 -41.6381 102 -41.6381 103 -42.1787 104 -42.1787 105 -41.4768 106 -41.4768 107 -42.1590 108 -42.6761 109 -42.4430 110 -43.9726 111 -40.8814 112 -40.7704 113 -41.9288 114 -41.9288 115 -42.6684 116 -42.6684 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8.01747 14.20217 4.07653 -0.004602 0.007970 -0.015758 7.74503 3.03841 3.09876 -0.014175 -0.013109 -0.026482 7.74503 13.01719 3.09876 -0.014175 0.013109 -0.026482 5.44522 0.00000 5.12340 -0.011330 0.000000 0.036905 4.07623 0.00000 5.91654 0.045266 0.000000 0.002542 ----------------------------------------------------------------------------------- total drift: -0.099225 0.000000 0.246871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3874032975 eV energy without entropy= -677.3874032975 energy(sigma->0) = -677.38740330 d Force = 0.7383624E-02[ 0.518E-02, 0.959E-02] d Energy = 0.7541678E-02-0.158E-03 d Force = 0.1385061E+02[ 0.139E+02, 0.138E+02] d Ewald = 0.1385061E+02-0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007542 1 .order -0.007384 -0.009589 -0.005178 (g-gl).g = 0.261E-01 g.g = 0.419E-01 gl.gl = 0.608E-01 g(Force) = 0.419E-01 g(Stress)= 0.000E+00 ortho = 0.265E-02 gamma = 0.43012 trial = 0.22256 opt step = 0.48386 (harmonic = 0.48386) maximal distance =0.01279408 next E = -677.390285 (d E = -0.01042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1495607E-02 (-0.1914727E+00) number of electron 559.9999980 magnetization augmentation part 34.7599892 magnetization free energy = -0.668223148452E+03 energy without entropy= -0.668223148452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4096007E-02 (-0.4786399E-02) number of electron 559.9999980 magnetization augmentation part 34.7587727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 0.9651 free energy = -0.668227244459E+03 energy without entropy= -0.668227244459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2830026E-03 (-0.1102404E-03) number of electron 559.9999980 magnetization augmentation part 34.7586678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 1.0523 1.8432 free energy = -0.668226961457E+03 energy without entropy= -0.668226961457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 306( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9657365E-04 (-0.7620719E-04) number of electron 559.9999980 magnetization augmentation part 34.7586678 magnetization free energy = -0.668226864883E+03 energy without entropy= -0.668226864883E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8077 2 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3.6836 0.00000 316 3.7449 0.00000 317 3.7466 0.00000 318 3.7565 0.00000 319 3.7949 0.00000 320 3.8152 0.00000 321 3.8880 0.00000 322 3.8983 0.00000 323 3.9188 0.00000 324 3.9338 0.00000 325 3.9696 0.00000 326 4.0534 0.00000 327 4.0629 0.00000 328 4.0889 0.00000 329 4.1016 0.00000 330 4.1155 0.00000 331 4.1256 0.00000 332 4.1395 0.00000 333 4.1993 0.00000 334 4.2158 0.00000 335 4.2968 0.00000 336 4.3015 0.00000 337 4.3266 0.00000 338 4.3281 0.00000 339 4.3359 0.00000 340 4.3660 0.00000 341 4.3826 0.00000 342 4.4283 0.00000 343 4.4461 0.00000 344 4.4851 0.00000 345 4.5032 0.00000 346 4.5046 0.00000 347 4.5424 0.00000 348 4.5946 0.00000 349 4.6062 0.00000 350 4.6610 0.00000 351 4.6642 0.00000 352 4.6817 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1413 2.00000 2 -31.5329 2.00000 3 -31.4954 2.00000 4 -31.4946 2.00000 5 -31.3431 2.00000 6 -31.3430 2.00000 7 -31.1210 2.00000 8 -30.6433 2.00000 9 -27.5323 2.00000 10 -27.5235 2.00000 11 -27.0619 2.00000 12 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0.014519 -0.020011 0.016618 5.11283 6.68472 1.34581 0.019806 -0.028627 -0.014704 5.11283 9.37088 1.34581 0.019806 0.028627 -0.014704 1.73497 1.48629 -0.06501 -0.040493 -0.006919 0.008721 1.73497 14.56931 -0.06501 -0.040493 0.006919 0.008721 3.26171 1.87189 0.17715 0.004141 -0.009127 -0.013459 3.26171 14.18371 0.17715 0.004141 0.009127 -0.013459 8.01891 1.85242 4.07564 0.002501 0.024921 -0.027107 8.01891 14.20318 4.07564 0.002501 -0.024921 -0.027107 7.74674 3.03918 3.09842 -0.026514 -0.014705 -0.031639 7.74674 13.01642 3.09842 -0.026514 0.014705 -0.031639 5.44523 0.00000 5.12511 0.024997 0.000000 -0.054922 4.07796 0.00000 5.91712 -0.025131 0.000000 -0.008246 ----------------------------------------------------------------------------------- total drift: -0.057558 0.000000 0.230866 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3914526462 eV energy without entropy= -677.3914526462 energy(sigma->0) = -677.39145265 d Force = 0.3468411E-02[ 0.857E-03, 0.608E-02] d Energy = 0.4049349E-02-0.581E-03 d Force = 0.1626447E+02[ 0.163E+02, 0.163E+02] d Ewald = 0.1626447E+02-0.185E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6612066E-02 (-0.1176453E+00) number of electron 559.9999980 magnetization augmentation part 34.7643818 magnetization free energy = -0.668233573523E+03 energy without entropy= -0.668233573523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2477649E-02 (-0.3067121E-02) number of electron 559.9999980 magnetization augmentation part 34.7616669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9810 0.9810 free energy = -0.668236051172E+03 energy without entropy= -0.668236051172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1981258E-03 (-0.9270529E-04) number of electron 559.9999980 magnetization augmentation part 34.7624597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3657 1.0259 1.7055 free energy = -0.668235853046E+03 energy without entropy= -0.668235853046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 307( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3617285E-04 (-0.5509644E-04) number of electron 559.9999980 magnetization augmentation part 34.7624597 magnetization free energy = -0.668235816874E+03 energy without entropy= -0.668235816874E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8075 2 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-78.5382 87 -42.9310 88 -41.9677 89 -42.6510 90 -43.9593 91 -41.6468 92 -41.6468 93 -42.1741 94 -42.1741 95 -40.8879 96 -40.8879 97 -40.9663 98 -40.9663 99 -41.8472 100 -41.8472 101 -41.6363 102 -41.6363 103 -42.1644 104 -42.1644 105 -41.4730 106 -41.4730 107 -42.1318 108 -42.6579 109 -42.4158 110 -43.9621 111 -40.8894 112 -40.7772 113 -41.9064 114 -41.9064 115 -42.6427 116 -42.6427 117 -41.6660 118 -41.6660 119 -41.4740 120 -41.4740 121 -42.4344 122 -42.4344 123 -42.9395 124 -42.9395 125 -42.8247 126 -42.8247 127 -42.4156 128 -42.4156 129 -42.3943 130 -42.3724 E-fermi : -3.1774 XC(G=0): -4.2155 alpha+bet : -3.3226 Fermi energy: -3.1773902000 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1424 2.00000 2 -31.5327 2.00000 3 -31.5028 2.00000 4 -31.5020 2.00000 5 -31.3427 2.00000 6 -31.3426 2.00000 7 -31.1188 2.00000 8 -30.6455 2.00000 9 -27.5363 2.00000 10 -27.5275 2.00000 11 -27.0675 2.00000 12 -27.0601 2.00000 13 -26.4982 2.00000 14 -26.4981 2.00000 15 -26.1309 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8.34131 0.014835 0.017224 -0.032149 2.38763 4.86670 8.34131 0.014835 -0.017224 -0.032149 8.45262 13.38420 6.63306 -0.002072 -0.008901 -0.027402 8.45262 2.67140 6.63306 -0.002072 0.008901 -0.027402 4.19071 10.76675 6.73239 -0.020606 0.000910 -0.005495 4.19071 5.28885 6.73239 -0.020606 -0.000910 -0.005495 -1.21012 8.02780 9.70510 -0.002966 0.000000 0.017125 2.31608 8.02780 -0.31605 -0.046027 0.000000 -0.010135 7.20650 10.89388 5.71093 0.024806 0.000535 0.005319 7.20650 5.16172 5.71093 0.024806 -0.000535 0.005319 2.78180 14.04903 9.52018 0.011899 0.035884 0.070750 2.78180 2.00657 9.52018 0.011899 -0.035884 0.070750 6.51002 9.93702 9.96324 -0.014287 0.009542 0.069134 6.51002 6.11858 9.96324 -0.014287 -0.009542 0.069134 0.82104 10.98007 6.17943 0.000660 -0.030311 -0.033803 0.82104 5.07553 6.17943 0.000660 0.030311 -0.033803 2.71792 8.02780 2.68189 0.020738 0.000000 0.012734 4.02484 3.74949 1.68226 -0.004896 -0.000982 -0.010050 4.02484 12.30611 1.68226 -0.004896 0.000982 -0.010050 9.55043 4.16108 1.37149 0.000623 0.024678 -0.009046 9.55043 11.89452 1.37149 0.000623 -0.024678 -0.009046 1.78809 5.34176 2.28720 0.010492 0.009175 -0.001732 1.78809 10.71384 2.28720 0.010492 -0.009175 -0.001732 9.47993 6.63439 1.57705 -0.000103 0.022122 0.009528 9.47993 9.42121 1.57705 -0.000103 -0.022122 0.009528 4.67710 1.44114 1.41971 0.005345 -0.032629 0.002469 4.67710 14.61446 1.41971 0.005345 0.032629 0.002469 6.38782 3.09359 1.95633 -0.039443 0.019944 0.015125 6.38782 12.96201 1.95633 -0.039443 -0.019944 0.015125 9.29155 5.28173 3.56533 -0.028362 0.002638 0.016400 9.29155 10.77387 3.56533 -0.028362 -0.002638 0.016400 4.69146 2.46825 3.63408 0.025011 0.002249 -0.056210 4.69146 13.58735 3.63408 0.025011 -0.002249 -0.056210 7.24430 0.00000 -0.07449 0.037950 0.000000 -0.006182 5.31555 0.00000 10.37239 -0.007688 0.000000 -0.011063 1.41267 2.40978 3.06544 0.009759 -0.044094 -0.003965 1.41267 13.64582 3.06544 0.009759 0.044094 -0.003965 4.54894 6.53104 0.55528 0.026042 0.012919 -0.009594 4.54894 9.52456 0.55528 0.026042 -0.012919 -0.009594 2.37670 2.25500 -0.04013 -0.012153 0.032309 0.000705 2.37670 13.80060 -0.04013 -0.012153 -0.032309 0.000705 8.35261 2.75282 3.84101 -0.028681 0.005126 -0.005308 8.35261 13.30278 3.84101 -0.028681 -0.005126 -0.005308 5.05227 0.00000 6.02466 0.041941 0.000000 0.087953 -0.30486 8.02780 10.06074 0.010007 0.000000 -0.042722 -1.15862 8.02780 8.70400 0.003172 0.000000 0.015751 3.29937 8.02780 -0.16138 0.061529 0.000000 0.012729 2.12991 8.02780 -1.26436 0.034391 0.000000 -0.026067 6.61300 10.58074 4.95061 0.015477 -0.031634 0.012381 6.61300 5.47486 4.95061 0.015477 0.031634 0.012381 7.31732 10.08235 6.27311 0.034449 0.014385 -0.006866 7.31732 5.97325 6.27311 0.034449 -0.014385 -0.006866 3.49835 13.39137 9.41222 0.023576 -0.002682 -0.032326 3.49835 2.66423 9.41222 0.023576 0.002682 -0.032326 1.97023 13.51371 9.42780 -0.019568 -0.010528 -0.048459 1.97023 2.54189 9.42780 -0.019568 0.010528 -0.048459 7.25665 9.27755 9.90986 -0.088400 0.033775 0.031795 7.25665 6.77805 9.90986 -0.088400 -0.033775 0.031795 5.64758 9.53519 9.63676 -0.019611 0.036292 0.022179 5.64758 6.52041 9.63676 -0.019611 -0.036292 0.022179 0.90075 10.00744 6.00969 0.005329 -0.013804 0.012340 0.90075 6.04816 6.00969 0.005329 0.013804 0.012340 1.31665 11.14784 7.04347 -0.017638 0.019428 -0.025559 1.31665 4.90776 7.04347 -0.017638 -0.019428 -0.025559 2.46742 8.02780 3.65055 -0.042156 0.000000 0.023361 3.69034 8.02780 2.59848 -0.007159 0.000000 0.003323 8.25592 0.00000 0.04803 -0.033023 0.000000 -0.007043 7.05317 0.00000 -1.02364 0.004480 0.000000 -0.010982 5.82564 0.00000 9.54398 -0.003672 0.000000 0.015511 4.37783 0.00000 10.10717 0.005782 0.000000 0.004045 1.77159 2.30567 4.02691 -0.026567 -0.079942 -0.013491 1.77159 13.74993 4.02691 -0.026567 0.079942 -0.013491 0.42456 2.41279 3.16617 0.011170 0.028503 -0.013029 0.42456 13.64281 3.16617 0.011170 -0.028503 -0.013029 4.34136 5.58288 0.66629 0.000002 -0.002289 0.007866 4.34136 10.47272 0.66629 0.000002 0.002289 0.007866 5.11177 6.68428 1.34554 0.030519 -0.011275 -0.004446 5.11177 9.37132 1.34554 0.030519 0.011275 -0.004446 1.73355 1.48632 -0.06568 -0.034414 -0.014439 0.009928 1.73355 14.56928 -0.06568 -0.034414 0.014439 0.009928 3.26118 1.87144 0.17565 0.026818 -0.025246 -0.007443 3.26118 14.18416 0.17565 0.026818 0.025246 -0.007443 8.01992 1.85207 4.07467 0.001294 0.023459 -0.025529 8.01992 14.20353 4.07467 0.001294 -0.023459 -0.025529 7.74755 3.03950 3.09777 -0.010037 -0.020376 -0.010817 7.74755 13.01610 3.09777 -0.010037 0.020376 -0.010817 5.44557 0.00000 5.12554 0.023309 0.000000 -0.039464 4.07880 0.00000 5.91741 -0.039476 0.000000 -0.005156 ----------------------------------------------------------------------------------- total drift: -0.072420 0.000000 0.188385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.3987454604 eV energy without entropy= -677.3987454604 energy(sigma->0) = -677.39874546 d Force = 0.6866487E-02[ 0.475E-02, 0.898E-02] d Energy = 0.7292814E-02-0.426E-03 d Force = 0.1420258E+02[ 0.142E+02, 0.142E+02] d Ewald = 0.1420257E+02 0.436E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007293 1 .order -0.006866 -0.008985 -0.004748 (g-gl).g = 0.271E-01 g.g = 0.306E-01 gl.gl = 0.419E-01 g(Force) = 0.306E-01 g(Stress)= 0.000E+00 ortho = 0.328E-02 gamma = 0.64678 trial = 0.27482 opt step = 0.43270 (harmonic = 0.58278) maximal distance =0.00612115 next E = -677.400190 (d E = -0.00874) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2495373E-02 (-0.3887069E-01) number of electron 559.9999981 magnetization augmentation part 34.7660300 magnetization free energy = -0.668238348419E+03 energy without entropy= -0.668238348419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8149981E-03 (-0.1023538E-02) number of electron 559.9999981 magnetization augmentation part 34.7642986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9988 0.9988 free energy = -0.668239163417E+03 energy without entropy= -0.668239163417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 308( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7085555E-04 (-0.3228816E-04) number of electron 559.9999981 magnetization augmentation part 34.7642986 magnetization free energy = -0.668239092562E+03 energy without entropy= -0.668239092562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8076 2 -38.3902 3 -38.7796 4 -38.7796 5 -37.9191 6 -39.4182 7 -38.5846 8 -38.5846 9 -43.2041 10 -43.2041 11 -43.6102 12 -43.6102 13 -43.7789 14 -43.8500 15 -43.3117 16 -43.3117 17 -98.0941 18 -98.0941 19 -97.7702 20 -97.7702 21 -99.0630 22 -99.0630 23 -98.7092 24 -98.7092 25 -97.1469 26 -96.9072 27 -96.6740 28 -96.6740 29 -98.0577 30 -97.4086 31 -96.4802 32 -96.4802 33 -77.8051 34 -77.8051 35 -77.6948 36 -77.6948 37 -77.7566 38 -77.7566 39 -77.4977 40 -77.4977 41 -77.2364 42 -77.2364 43 -77.2720 44 -77.2720 45 -77.9207 46 -77.9207 47 -77.3339 48 -77.3339 49 -79.0236 50 -79.9036 51 -78.7786 52 -78.7786 53 -77.0737 54 -77.0737 55 -78.6069 56 -78.6069 57 -78.7190 58 -78.7190 59 -79.0033 60 -78.5166 61 -78.5166 62 -78.4637 63 -78.4637 64 -78.5879 65 -78.5879 66 -78.8153 67 -78.8153 68 -78.6551 69 -78.6551 70 -78.1195 71 -78.1195 72 -78.7288 73 -78.7288 74 -78.1094 75 -78.1094 76 -79.8832 77 -76.7943 78 -79.2083 79 -79.2083 80 -77.7178 81 -77.7178 82 -79.4000 83 -79.4000 84 -79.4795 85 -79.4795 86 -78.5428 87 -42.9354 88 -41.9605 89 -42.6446 90 -43.9640 91 -41.6486 92 -41.6486 93 -42.1763 94 -42.1763 95 -40.8822 96 -40.8822 97 -40.9603 98 -40.9603 99 -41.8466 100 -41.8466 101 -41.6357 102 -41.6357 103 -42.1623 104 -42.1623 105 -41.4743 106 -41.4743 107 -42.1171 108 -42.6630 109 -42.4134 110 -43.9575 111 -40.8963 112 -40.7788 113 -41.8993 114 -41.8993 115 -42.6361 116 -42.6361 117 -41.6675 118 -41.6675 119 -41.4760 120 -41.4760 121 -42.4352 122 -42.4352 123 -42.9454 124 -42.9454 125 -42.8261 126 -42.8261 127 -42.4144 128 -42.4144 129 -42.3948 130 -42.3776 E-fermi : -3.1765 XC(G=0): -4.2169 alpha+bet : -3.3226 Fermi energy: -3.1764819725 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1428 2.00000 2 -31.5327 2.00000 3 -31.5071 2.00000 4 -31.5063 2.00000 5 -31.3423 2.00000 6 -31.3422 2.00000 7 -31.1171 2.00000 8 -30.6468 2.00000 9 -27.5397 2.00000 10 -27.5309 2.00000 11 -27.0720 2.00000 12 -27.0646 2.00000 13 -26.5002 2.00000 14 -26.5000 2.00000 15 -26.1383 2.00000 16 -26.1374 2.00000 17 -24.4682 2.00000 18 -24.4000 2.00000 19 -24.1385 2.00000 20 -24.1344 2.00000 21 -24.0415 2.00000 22 -24.0284 2.00000 23 -23.7242 2.00000 24 -23.7052 2.00000 25 -23.7043 2.00000 26 -23.6122 2.00000 27 -23.4972 2.00000 28 -23.4809 2.00000 29 -23.4167 2.00000 30 -23.3766 2.00000 31 -23.3306 2.00000 32 -23.3184 2.00000 33 -23.2619 2.00000 34 -23.2464 2.00000 35 -23.2440 2.00000 36 -23.1315 2.00000 37 -23.0476 2.00000 38 -23.0468 2.00000 39 -23.0227 2.00000 40 -22.9843 2.00000 41 -22.9830 2.00000 42 -22.8562 2.00000 43 -22.8473 2.00000 44 -22.8415 2.00000 45 -22.7712 2.00000 46 -22.5158 2.00000 47 -22.5143 2.00000 48 -22.4541 2.00000 49 -22.3860 2.00000 50 -22.3856 2.00000 51 -22.3852 2.00000 52 -22.0344 2.00000 53 -22.0336 2.00000 54 -21.9974 2.00000 55 -21.9962 2.00000 56 -21.9902 2.00000 57 -21.9872 2.00000 58 -21.8892 2.00000 59 -21.8726 2.00000 60 -21.7268 2.00000 61 -21.7218 2.00000 62 -21.4775 2.00000 63 -17.7076 2.00000 64 -17.0618 2.00000 65 -16.7746 2.00000 66 -16.5468 2.00000 67 -16.4305 2.00000 68 -16.3587 2.00000 69 -16.2575 2.00000 70 -16.1018 2.00000 71 -15.6822 2.00000 72 -15.6169 2.00000 73 -15.5981 2.00000 74 -15.0869 2.00000 75 -15.0838 2.00000 76 -15.0525 2.00000 77 -15.0502 2.00000 78 -15.0404 2.00000 79 -15.0387 2.00000 80 -15.0235 2.00000 81 -14.9935 2.00000 82 -14.9859 2.00000 83 -14.9452 2.00000 84 -14.9425 2.00000 85 -14.8635 2.00000 86 -14.8599 2.00000 87 -14.7779 2.00000 88 -14.7779 2.00000 89 -14.6402 2.00000 90 -14.6165 2.00000 91 -14.5975 2.00000 92 -14.2103 2.00000 93 -14.1666 2.00000 94 -14.1484 2.00000 95 -13.2533 2.00000 96 -13.0516 2.00000 97 -12.9940 2.00000 98 -12.7963 2.00000 99 -12.5159 2.00000 100 -12.3619 2.00000 101 -12.1961 2.00000 102 -12.1757 2.00000 103 -12.0822 2.00000 104 -12.0045 2.00000 105 -11.8578 2.00000 106 -11.7511 2.00000 107 -11.6961 2.00000 108 -11.6778 2.00000 109 -11.6667 2.00000 110 -11.6302 2.00000 111 -11.5755 2.00000 112 -11.5445 2.00000 113 -11.3000 2.00000 114 -11.2017 2.00000 115 -11.1889 2.00000 116 -11.0926 2.00000 117 -11.0520 2.00000 118 -11.0155 2.00000 119 -10.9968 2.00000 120 -10.9393 2.00000 121 -10.8135 2.00000 122 -10.7292 2.00000 123 -10.5589 2.00000 124 -10.5524 2.00000 125 -10.4520 2.00000 126 -10.4030 2.00000 127 -10.2926 2.00000 128 -10.2120 2.00000 129 -10.0445 2.00000 130 -10.0372 2.00000 131 -9.9535 2.00000 132 -9.9105 2.00000 133 -9.8619 2.00000 134 -9.8451 2.00000 135 -9.7935 2.00000 136 -9.7572 2.00000 137 -9.7527 2.00000 138 -9.7374 2.00000 139 -9.7266 2.00000 140 -9.7140 2.00000 141 -9.6889 2.00000 142 -9.5617 2.00000 143 -9.4991 2.00000 144 -9.4350 2.00000 145 -9.4240 2.00000 146 -9.3479 2.00000 147 -9.1799 2.00000 148 -9.1595 2.00000 149 -9.1053 2.00000 150 -9.0593 2.00000 151 -9.0334 2.00000 152 -8.9958 2.00000 153 -8.9553 2.00000 154 -8.8772 2.00000 155 -8.8580 2.00000 156 -8.8343 2.00000 157 -8.8076 2.00000 158 -8.7252 2.00000 159 -8.6837 2.00000 160 -8.5253 2.00000 161 -8.4491 2.00000 162 -8.4134 2.00000 163 -8.0912 2.00000 164 -8.0122 2.00000 165 -7.9716 2.00000 166 -7.7240 2.00000 167 -7.6005 2.00000 168 -7.5941 2.00000 169 -7.5221 2.00000 170 -7.4727 2.00000 171 -7.4384 2.00000 172 -7.3427 2.00000 173 -7.2822 2.00000 174 -7.2619 2.00000 175 -7.1833 2.00000 176 -7.1769 2.00000 177 -7.0995 2.00000 178 -7.0968 2.00000 179 -7.0953 2.00000 180 -7.0707 2.00000 181 -7.0377 2.00000 182 -6.9906 2.00000 183 -6.9736 2.00000 184 -6.8842 2.00000 185 -6.8129 2.00000 186 -6.7505 2.00000 187 -6.7426 2.00000 188 -6.7180 2.00000 189 -6.7153 2.00000 190 -6.6554 2.00000 191 -6.6319 2.00000 192 -6.5463 2.00000 193 -6.4923 2.00000 194 -6.4896 2.00000 195 -6.4723 2.00000 196 -6.4665 2.00000 197 -6.4467 2.00000 198 -6.3933 2.00000 199 -6.3772 2.00000 200 -6.3731 2.00000 201 -6.2730 2.00000 202 -6.2665 2.00000 203 -6.2657 2.00000 204 -6.2245 2.00000 205 -6.1836 2.00000 206 -6.1757 2.00000 207 -6.1128 2.00000 208 -6.0662 2.00000 209 -6.0415 2.00000 210 -6.0412 2.00000 211 -6.0039 2.00000 212 -5.9776 2.00000 213 -5.9562 2.00000 214 -5.9384 2.00000 215 -5.8334 2.00000 216 -5.7973 2.00000 217 -5.7904 2.00000 218 -5.7530 2.00000 219 -5.7317 2.00000 220 -5.7035 2.00000 221 -5.6360 2.00000 222 -5.6355 2.00000 223 -5.5970 2.00000 224 -5.5346 2.00000 225 -5.5291 2.00000 226 -5.4841 2.00000 227 -5.4806 2.00000 228 -5.4060 2.00000 229 -5.3876 2.00000 230 -5.3619 2.00000 231 -5.3294 2.00000 232 -5.3111 2.00000 233 -5.2371 2.00000 234 -5.1621 2.00000 235 -5.1477 2.00000 236 -5.1350 2.00000 237 -5.0824 2.00000 238 -5.0654 2.00000 239 -5.0307 2.00000 240 -5.0240 2.00000 241 -5.0119 2.00000 242 -4.9471 2.00000 243 -4.8810 2.00000 244 -4.8687 2.00000 245 -4.8266 2.00000 246 -4.7986 2.00000 247 -4.7902 2.00000 248 -4.7388 2.00000 249 -4.7380 2.00000 250 -4.7206 2.00000 251 -4.7104 2.00000 252 -4.6475 2.00000 253 -4.6042 2.00000 254 -4.5888 2.00000 255 -4.5686 2.00000 256 -4.4397 2.00000 257 -4.4369 2.00000 258 -4.4322 2.00000 259 -4.3636 2.00000 260 -4.3117 2.00000 261 -4.2926 2.00000 262 -4.2768 2.00000 263 -4.2412 2.00000 264 -4.2140 2.00000 265 -4.1951 2.00000 266 -4.1504 2.00000 267 -4.1438 2.00000 268 -4.1121 2.00000 269 -4.1085 2.00000 270 -4.0756 2.00000 271 -4.0629 2.00000 272 -4.0073 2.00000 273 -4.0026 2.00000 274 -3.9518 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8.45294 2.67206 6.63252 -0.007435 -0.000630 -0.022332 4.19071 10.76621 6.73327 -0.001369 0.009228 -0.024027 4.19071 5.28939 6.73327 -0.001369 -0.009228 -0.024027 -1.21215 8.02780 9.70666 -0.030240 0.000000 -0.005680 2.31654 8.02780 -0.31597 -0.024943 0.000000 0.018990 7.20702 10.89399 5.71086 0.024970 0.001248 0.008040 7.20702 5.16161 5.71086 0.024970 -0.001248 0.008040 2.78202 14.04943 9.51996 0.018586 0.006080 0.062941 2.78202 2.00617 9.51996 0.018586 -0.006080 0.062941 6.50866 9.93827 9.96526 -0.018337 0.015567 0.077891 6.50866 6.11733 9.96526 -0.018337 -0.015567 0.077891 0.82167 10.97990 6.17932 -0.000443 -0.037496 -0.043028 0.82167 5.07570 6.17932 -0.000443 0.037496 -0.043028 2.71831 8.02780 2.68224 -0.025393 0.000000 0.036639 4.02468 3.74965 1.68190 0.012264 -0.020602 -0.005632 4.02468 12.30595 1.68190 0.012264 0.020602 -0.005632 9.55072 4.16165 1.37140 -0.011449 0.002442 -0.022994 9.55072 11.89395 1.37140 -0.011449 -0.002442 -0.022994 1.78779 5.34118 2.28705 0.022823 0.013994 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-0.06606 -0.031165 -0.018851 0.010550 1.73274 14.56926 -0.06606 -0.031165 0.018851 0.010550 3.26087 1.87118 0.17478 0.039809 -0.034693 -0.004238 3.26087 14.18442 0.17478 0.039809 0.034693 -0.004238 8.02050 1.85186 4.07412 0.000512 0.023214 -0.024846 8.02050 14.20374 4.07412 0.000512 -0.023214 -0.024846 7.74801 3.03969 3.09740 -0.000630 -0.023759 0.001352 7.74801 13.01591 3.09740 -0.000630 0.023759 0.001352 5.44576 0.00000 5.12579 0.021646 0.000000 -0.029954 4.07928 0.00000 5.91757 -0.046553 0.000000 -0.003465 ----------------------------------------------------------------------------------- total drift: -0.035814 0.000000 0.191941 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4010663594 eV energy without entropy= -677.4010663594 energy(sigma->0) = -677.40106636 d Force = 0.2177998E-02[ 0.163E-02, 0.273E-02] d Energy = 0.2320899E-02-0.143E-03 d Force = 0.8161287E+01[ 0.816E+01, 0.816E+01] d Ewald = 0.8161286E+01 0.812E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2624885E-03 (-0.1537694E+00) number of electron 559.9999981 magnetization augmentation part 34.7716109 magnetization free energy = -0.668238900929E+03 energy without entropy= -0.668238900929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3041105E-02 (-0.3836530E-02) number of electron 559.9999981 magnetization augmentation part 34.7684755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.668241942034E+03 energy without entropy= -0.668241942034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2522757E-03 (-0.1256863E-03) number of electron 559.9999981 magnetization augmentation part 34.7692072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 1.0306 1.7697 free energy = -0.668241689758E+03 energy without entropy= -0.668241689758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 309( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6247773E-04 (-0.6924105E-04) number of electron 559.9999981 magnetization augmentation part 34.7692072 magnetization free energy = -0.668241627280E+03 energy without entropy= -0.668241627280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8086 2 -38.3861 3 -38.7912 4 -38.7912 5 -37.9227 6 -39.4193 7 -38.5844 8 -38.5844 9 -43.2061 10 -43.2061 11 -43.6006 12 -43.6006 13 -43.7793 14 -43.8453 15 -43.3188 16 -43.3188 17 -98.0978 18 -98.0978 19 -97.7718 20 -97.7718 21 -99.0517 22 -99.0517 23 -98.7043 24 -98.7043 25 -97.1486 26 -96.9106 27 -96.6815 28 -96.6815 29 -98.0635 30 -97.4112 31 -96.4786 32 -96.4786 33 -77.8213 34 -77.8213 35 -77.7044 36 -77.7044 37 -77.7611 38 -77.7611 39 -77.4938 40 -77.4938 41 -77.2220 42 -77.2220 43 -77.2838 44 -77.2838 45 -77.9284 46 -77.9284 47 -77.3392 48 -77.3392 49 -79.0220 50 -79.8976 51 -78.7827 52 -78.7827 53 -77.0775 54 -77.0775 55 -78.6027 56 -78.6027 57 -78.7209 58 -78.7209 59 -78.9941 60 -78.4987 61 -78.4987 62 -78.4541 63 -78.4541 64 -78.5780 65 -78.5780 66 -78.8138 67 -78.8138 68 -78.6488 69 -78.6488 70 -78.1359 71 -78.1359 72 -78.7234 73 -78.7234 74 -78.1129 75 -78.1129 76 -79.8828 77 -76.7989 78 -79.1995 79 -79.1995 80 -77.7162 81 -77.7162 82 -79.3998 83 -79.3998 84 -79.4835 85 -79.4835 86 -78.5518 87 -42.9469 88 -41.9512 89 -42.6296 90 -43.9723 91 -41.6540 92 -41.6540 93 -42.1822 94 -42.1822 95 -40.8735 96 -40.8735 97 -40.9515 98 -40.9515 99 -41.8503 100 -41.8503 101 -41.6305 102 -41.6305 103 -42.1585 104 -42.1585 105 -41.4776 106 -41.4776 107 -42.0877 108 -42.6701 109 -42.4090 110 -43.9495 111 -40.9106 112 -40.7818 113 -41.8873 114 -41.8873 115 -42.6195 116 -42.6195 117 -41.6705 118 -41.6705 119 -41.4803 120 -41.4803 121 -42.4340 122 -42.4340 123 -42.9560 124 -42.9560 125 -42.8312 126 -42.8312 127 -42.4167 128 -42.4167 129 -42.3991 130 -42.3904 E-fermi : -3.1750 XC(G=0): -4.2204 alpha+bet : -3.3226 Fermi energy: -3.1750151691 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1438 2.00000 2 -31.5337 2.00000 3 -31.5185 2.00000 4 -31.5177 2.00000 5 -31.3419 2.00000 6 -31.3418 2.00000 7 -31.1129 2.00000 8 -30.6503 2.00000 9 -27.5438 2.00000 10 -27.5351 2.00000 11 -27.0793 2.00000 12 -27.0719 2.00000 13 -26.5053 2.00000 14 -26.5051 2.00000 15 -26.1513 2.00000 16 -26.1505 2.00000 17 -24.4655 2.00000 18 -24.3951 2.00000 19 -24.1394 2.00000 20 -24.1353 2.00000 21 -24.0445 2.00000 22 -24.0312 2.00000 23 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-0.027279 0.011938 1.73111 14.56922 -0.06683 -0.023779 0.027279 0.011938 3.26025 1.87065 0.17305 0.066511 -0.053299 0.002571 3.26025 14.18495 0.17305 0.066511 0.053299 0.002571 8.02167 1.85146 4.07301 -0.000466 0.021900 -0.023011 8.02167 14.20414 4.07301 -0.000466 -0.021900 -0.023011 7.74895 3.04006 3.09666 0.018369 -0.030208 0.025263 7.74895 13.01554 3.09666 0.018369 0.030208 0.025263 5.44615 0.00000 5.12628 0.018990 0.000000 -0.011458 4.08025 0.00000 5.91789 -0.061633 0.000000 -0.000069 ----------------------------------------------------------------------------------- total drift: -0.043779 0.000000 0.145819 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4016879479 eV energy without entropy= -677.4016879479 energy(sigma->0) = -677.40168795 d Force = 0.3499206E-03[-0.256E-02, 0.326E-02] d Energy = 0.6215886E-03-0.272E-03 d Force = 0.1632674E+02[ 0.163E+02, 0.163E+02] d Ewald = 0.1632673E+02 0.752E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1085524E-02 (-0.2982862E-01) number of electron 559.9999981 magnetization augmentation part 34.7669824 magnetization free energy = -0.668240604234E+03 energy without entropy= -0.668240604234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6346911E-03 (-0.7329587E-03) number of electron 559.9999981 magnetization augmentation part 34.7681000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 0.9401 free energy = -0.668241238925E+03 energy without entropy= -0.668241238925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 310( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4044305E-04 (-0.1976524E-04) number of electron 559.9999981 magnetization augmentation part 34.7681000 magnetization free energy = -0.668241198482E+03 energy without entropy= -0.668241198482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8084 2 -38.3868 3 -38.7918 4 -38.7918 5 -37.9234 6 -39.4190 7 -38.5844 8 -38.5844 9 -43.2064 10 -43.2064 11 -43.6005 12 -43.6005 13 -43.7772 14 -43.8456 15 -43.3183 16 -43.3183 17 -98.0988 18 -98.0988 19 -97.7718 20 -97.7718 21 -99.0536 22 -99.0536 23 -98.7056 24 -98.7056 25 -97.1464 26 -96.9108 27 -96.6804 28 -96.6804 29 -98.0634 30 -97.4089 31 -96.4792 32 -96.4792 33 -77.8180 34 -77.8180 35 -77.7021 36 -77.7021 37 -77.7618 38 -77.7618 39 -77.4975 40 -77.4975 41 -77.2284 42 -77.2284 43 -77.2793 44 -77.2793 45 -77.9284 46 -77.9284 47 -77.3374 48 -77.3374 49 -79.0254 50 -79.8972 51 -78.7825 52 -78.7825 53 -77.0785 54 -77.0785 55 -78.6054 56 -78.6054 57 -78.7207 58 -78.7207 59 -78.9954 60 -78.5051 61 -78.5051 62 -78.4559 63 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----------------------------------------------------------------------------------- 8.12776 8.02780 3.75257 -0.043845 0.000000 -0.030665 4.51445 8.02780 6.39750 0.051531 0.000000 -0.022285 5.39091 13.34662 6.37323 0.020937 -0.000687 0.018885 5.39091 2.70898 6.37323 0.020937 0.000687 0.018885 1.48157 0.00000 8.20994 -0.003160 0.000000 -0.014631 2.97935 0.00000 3.30098 -0.012899 0.000000 0.020633 3.11041 4.76814 4.48901 0.010440 -0.004232 -0.004236 3.11041 11.28746 4.48901 0.010440 0.004232 -0.004236 8.88018 11.92955 5.31195 0.003663 -0.027378 -0.027028 8.88018 4.12605 5.31195 0.003663 0.027378 -0.027028 2.02830 3.48860 1.49399 -0.014692 0.003158 -0.005983 2.02830 12.56700 1.49399 -0.014692 -0.003158 -0.005983 1.29307 8.02780 1.35313 -0.009046 0.000000 -0.000649 6.02623 0.00000 1.45539 0.020632 0.000000 -0.006795 6.56982 11.75128 9.22082 0.016187 0.030576 0.002741 6.56982 4.30432 9.22082 0.016187 -0.030576 0.002741 8.43330 13.20224 8.12738 0.091630 0.028771 0.049481 8.43330 2.85336 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0.008765 0.000000 0.006886 1.76956 2.30359 4.02655 -0.036876 -0.074111 -0.046852 1.76956 13.75201 4.02655 -0.036876 0.074111 -0.046852 0.42209 2.41339 3.16518 0.040591 0.027787 -0.017353 0.42209 13.64221 3.16518 0.040591 -0.027787 -0.017353 4.34264 5.58430 0.66617 -0.018796 -0.029511 -0.002561 4.34264 10.47130 0.66617 -0.018796 0.029511 -0.002561 5.11047 6.68373 1.34522 0.042357 0.010277 0.007435 5.11047 9.37187 1.34522 0.042357 -0.010277 0.007435 1.73183 1.48636 -0.06649 -0.027271 -0.023402 0.011490 1.73183 14.56924 -0.06649 -0.027271 0.023402 0.011490 3.26053 1.87088 0.17382 0.054457 -0.045286 -0.000392 3.26053 14.18472 0.17382 0.054457 0.045286 -0.000392 8.02116 1.85163 4.07350 0.000394 0.022706 -0.024022 8.02116 14.20397 4.07350 0.000394 -0.022706 -0.024022 7.74854 3.03990 3.09698 0.010394 -0.027104 0.015058 7.74854 13.01570 3.09698 0.010394 0.027104 0.015058 5.44598 0.00000 5.12606 0.019703 0.000000 -0.019258 4.07982 0.00000 5.91775 -0.055428 0.000000 -0.001348 ----------------------------------------------------------------------------------- total drift: 0.003199 0.000000 0.128725 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4021011475 eV energy without entropy= -677.4021011475 energy(sigma->0) = -677.40210115 d Force = 0.4847951E-03[-0.155E-03, 0.112E-02] d Energy = 0.4131996E-03 0.716E-04 d Force =-0.7181282E+01[-0.718E+01,-0.718E+01] d Ewald =-0.7181281E+01-0.103E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4531656E-02 (-0.1609598E+00) number of electron 559.9999978 magnetization augmentation part 34.7668490 magnetization free energy = -0.668245770580E+03 energy without entropy= -0.668245770580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3361999E-02 (-0.3843699E-02) number of electron 559.9999978 magnetization augmentation part 34.7668439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9594 0.9594 free energy = -0.668249132579E+03 energy without entropy= -0.668249132579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2166706E-03 (-0.8792557E-04) number of electron 559.9999978 magnetization augmentation part 34.7668427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 1.0202 1.6792 free energy = -0.668248915909E+03 energy without entropy= -0.668248915909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 311( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5792172E-04 (-0.5656242E-04) number of electron 559.9999978 magnetization augmentation part 34.7668427 magnetization free energy = -0.668248857987E+03 energy without entropy= -0.668248857987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8059 2 -38.3870 3 -38.7931 4 -38.7931 5 -37.9297 6 -39.4202 7 -38.5838 8 -38.5838 9 -43.2031 10 -43.2031 11 -43.6029 12 -43.6029 13 -43.7718 14 -43.8425 15 -43.3194 16 -43.3194 17 -98.1001 18 -98.1001 19 -97.7773 20 -97.7773 21 -99.0530 22 -99.0530 23 -98.7039 24 -98.7039 25 -97.1426 26 -96.9093 27 -96.6827 28 -96.6827 29 -98.0615 30 -97.4124 31 -96.4783 32 -96.4783 33 -77.8248 34 -77.8248 35 -77.7021 36 -77.7021 37 -77.7552 38 -77.7552 39 -77.5130 40 -77.5130 41 -77.2457 42 -77.2457 43 -77.2780 44 -77.2780 45 -77.9274 46 -77.9274 47 -77.3351 48 -77.3351 49 -79.0194 50 -79.8905 51 -78.7815 52 -78.7815 53 -77.0801 54 -77.0801 55 -78.6065 56 -78.6065 57 -78.7181 58 -78.7181 59 -78.9878 60 -78.5129 61 -78.5129 62 -78.4547 63 -78.4547 64 -78.5791 65 -78.5791 66 -78.8084 67 -78.8084 68 -78.6485 69 -78.6485 70 -78.1136 71 -78.1136 72 -78.7201 73 -78.7201 74 -78.1162 75 -78.1162 76 -79.8879 77 -76.7999 78 -79.2019 79 -79.2019 80 -77.7177 81 -77.7177 82 -79.3964 83 -79.3964 84 -79.4806 85 -79.4806 86 -78.5517 87 -42.9287 88 -41.9582 89 -42.6145 90 -43.9499 91 -41.6507 92 -41.6507 93 -42.1850 94 -42.1850 95 -40.8817 96 -40.8817 97 -40.9516 98 -40.9516 99 -41.8626 100 -41.8626 101 -41.6326 102 -41.6326 103 -42.1621 104 -42.1621 105 -41.4719 106 -41.4719 107 -42.0892 108 -42.6469 109 -42.4253 110 -43.9580 111 -40.9050 112 -40.7897 113 -41.8962 114 -41.8962 115 -42.6234 116 -42.6234 117 -41.6651 118 -41.6651 119 -41.4787 120 -41.4787 121 -42.4211 122 -42.4211 123 -42.9382 124 -42.9382 125 -42.8337 126 -42.8337 127 -42.4195 128 -42.4195 129 -42.3889 130 -42.3733 E-fermi : -3.1723 XC(G=0): -4.2144 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-.619E+02 0.395E-01 0.746E-11 0.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12621 8.02780 3.75060 -0.037134 0.000000 -0.029409 4.51844 8.02780 6.39878 0.047217 0.000000 -0.022830 5.39092 13.34684 6.37402 0.023944 -0.002371 0.014438 5.39092 2.70876 6.37402 0.023944 0.002371 0.014438 1.48076 0.00000 8.20876 -0.000433 0.000000 -0.010124 2.98112 0.00000 3.30214 -0.011211 0.000000 0.011111 3.11024 4.76718 4.48935 0.011442 -0.001690 -0.001876 3.11024 11.28842 4.48935 0.011442 0.001690 -0.001876 8.88106 11.92915 5.31225 0.006300 -0.025124 -0.038347 8.88106 4.12645 5.31225 0.006300 0.025124 -0.038347 2.02859 3.48703 1.49334 -0.023600 0.016410 0.004126 2.02859 12.56857 1.49334 -0.023600 -0.016410 0.004126 1.29329 8.02780 1.35272 -0.004376 0.000000 0.005727 6.02739 0.00000 1.45457 0.032139 0.000000 -0.008359 6.56840 11.75292 9.22122 0.044483 0.030557 0.007273 6.56840 4.30268 9.22122 0.044483 -0.030557 0.007273 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9.54684 0.013417 0.000000 -0.009598 4.37781 0.00000 10.10769 -0.013914 0.000000 0.000665 1.76726 2.30072 4.02555 -0.032671 -0.069001 -0.041878 1.76726 13.75488 4.02555 -0.032671 0.069001 -0.041878 0.42054 2.41432 3.16406 0.037391 0.024922 -0.015352 0.42054 13.64128 3.16406 0.037391 -0.024922 -0.015352 4.34348 5.58510 0.66603 -0.023384 -0.014945 -0.015539 4.34348 10.47050 0.66603 -0.023384 0.014945 -0.015539 5.10995 6.68341 1.34505 0.046947 0.023941 0.008647 5.10995 9.37219 1.34505 0.046947 -0.023941 0.008647 1.72993 1.48606 -0.06703 -0.006916 -0.007070 0.014133 1.72993 14.56954 -0.06703 -0.006916 0.007070 0.014133 3.26075 1.86974 0.17222 0.010218 -0.027856 -0.008993 3.26075 14.18586 0.17222 0.010218 0.027856 -0.008993 8.02223 1.85159 4.07212 -0.005928 0.009650 -0.018810 8.02223 14.20401 4.07212 -0.005928 -0.009650 -0.018810 7.74954 3.03985 3.09652 -0.006160 -0.019561 0.000980 7.74954 13.01575 3.09652 -0.006160 0.019561 0.000980 5.44663 0.00000 5.12624 0.008913 0.000000 0.025756 4.07991 0.00000 5.91803 0.004697 0.000000 0.013017 ----------------------------------------------------------------------------------- total drift: -0.020788 0.000000 0.112696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4080503523 eV energy without entropy= -677.4080503523 energy(sigma->0) = -677.40805035 d Force = 0.5704436E-02[ 0.380E-02, 0.761E-02] d Energy = 0.5949205E-02-0.245E-03 d Force = 0.2397835E+02[ 0.240E+02, 0.240E+02] d Ewald = 0.2397835E+02-0.325E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005949 1 .order -0.005704 -0.007607 -0.003802 (g-gl).g = 0.295E-01 g.g = 0.242E-01 gl.gl = 0.306E-01 g(Force) = 0.242E-01 g(Stress)= 0.000E+00 ortho = 0.112E-02 gamma = 0.96537 trial = 0.30106 opt step = 0.60195 (harmonic = 0.60195) maximal distance =0.00992670 next E = -677.409706 (d E = -0.00760) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1344734E-02 (-0.1602055E+00) number of electron 559.9999975 magnetization augmentation part 34.7662099 magnetization free energy = -0.668250260642E+03 energy without entropy= -0.668250260642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3220899E-02 (-0.3796326E-02) number of electron 559.9999975 magnetization augmentation part 34.7661366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.668253481542E+03 energy without entropy= -0.668253481542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2096948E-03 (-0.9254912E-04) number of electron 559.9999975 magnetization augmentation part 34.7660492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 1.0049 1.7186 free energy = -0.668253271847E+03 energy without entropy= -0.668253271847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 312( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4920561E-04 (-0.5908960E-04) number of electron 559.9999975 magnetization augmentation part 34.7660492 magnetization free energy = -0.668253222641E+03 energy without entropy= -0.668253222641E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8030 2 -38.3871 3 -38.7959 4 -38.7959 5 -37.9387 6 -39.4216 7 -38.5832 8 -38.5832 9 -43.1987 10 -43.1987 11 -43.6039 12 -43.6039 13 -43.7652 14 -43.8373 15 -43.3214 16 -43.3214 17 -98.1024 18 -98.1024 19 -97.7830 20 -97.7830 21 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-0.06757 0.012748 0.009103 0.017179 1.72804 14.56985 -0.06757 0.012748 -0.009103 0.017179 3.26097 1.86861 0.17062 -0.033745 -0.010930 -0.016899 3.26097 14.18699 0.17062 -0.033745 0.010930 -0.016899 8.02331 1.85155 4.07075 -0.012341 -0.003580 -0.013582 8.02331 14.20405 4.07075 -0.012341 0.003580 -0.013582 7.75055 3.03980 3.09605 -0.023004 -0.011855 -0.012726 7.75055 13.01580 3.09605 -0.023004 0.011855 -0.012726 5.44727 0.00000 5.12642 -0.001813 0.000000 0.071774 4.07999 0.00000 5.91831 0.064651 0.000000 0.028242 ----------------------------------------------------------------------------------- total drift: 0.005630 0.000000 0.034204 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4107011297 eV energy without entropy= -677.4107011297 energy(sigma->0) = -677.41070113 d Force = 0.2048550E-02[ 0.297E-03, 0.380E-02] d Energy = 0.2650777E-02-0.602E-03 d Force = 0.2398321E+02[ 0.240E+02, 0.240E+02] d Ewald = 0.2398321E+02-0.295E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5649110E-02 (-0.2175427E+00) number of electron 559.9999961 magnetization augmentation part 34.7614682 magnetization free energy = -0.668258920957E+03 energy without entropy= -0.668258920957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4463436E-02 (-0.5066662E-02) number of electron 559.9999961 magnetization augmentation part 34.7647513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9652 0.9652 free energy = -0.668263384393E+03 energy without entropy= -0.668263384393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2868518E-03 (-0.1155475E-03) number of electron 559.9999961 magnetization augmentation part 34.7625970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 1.0437 1.9576 free energy = -0.668263097541E+03 energy without entropy= -0.668263097541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 313( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6616468E-04 (-0.8518226E-04) number of electron 559.9999961 magnetization augmentation part 34.7625970 magnetization free energy = -0.668263031377E+03 energy without entropy= -0.668263031377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8030 2 -38.3885 3 -38.7987 4 -38.7987 5 -37.9400 6 -39.4203 7 -38.5830 8 -38.5830 9 -43.2007 10 -43.2007 11 -43.6081 12 -43.6081 13 -43.7607 14 -43.8383 15 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-0.06786 0.029805 0.021333 0.018199 1.72623 14.57002 -0.06786 0.029805 -0.021333 0.018199 3.26064 1.86720 0.16863 -0.051264 -0.002525 -0.019432 3.26064 14.18840 0.16863 -0.051264 0.002525 -0.019432 8.02425 1.85144 4.06906 -0.010297 -0.002365 -0.010624 8.02425 14.20416 4.06906 -0.010297 0.002365 -0.010624 7.75123 3.03955 3.09534 -0.032124 -0.001989 -0.021571 7.75123 13.01605 3.09534 -0.032124 0.001989 -0.021571 5.44793 0.00000 5.12783 0.009667 0.000000 0.046442 4.08118 0.00000 5.91909 0.049168 0.000000 0.026901 ----------------------------------------------------------------------------------- total drift: -0.122396 0.000000 0.032561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4189643381 eV energy without entropy= -677.4189643381 energy(sigma->0) = -677.41896434 d Force = 0.7581736E-02[ 0.536E-02, 0.981E-02] d Energy = 0.8263208E-02-0.681E-03 d Force = 0.3373130E+02[ 0.337E+02, 0.337E+02] d Ewald = 0.3373129E+02 0.930E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008263 1 .order -0.007582 -0.009806 -0.005358 (g-gl).g = 0.220E-01 g.g = 0.269E-01 gl.gl = 0.242E-01 g(Force) = 0.269E-01 g(Stress)= 0.000E+00 ortho = 0.987E-03 gamma = 0.91013 trial = 0.35301 opt step = 0.53139 (harmonic = 0.77822) maximal distance =0.00902886 next E = -677.420406 (d E = -0.00970) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2277944E-02 (-0.5593950E-01) number of electron 559.9999953 magnetization augmentation part 34.7591031 magnetization free energy = -0.668265375486E+03 energy without entropy= -0.668265375486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1141140E-02 (-0.1327290E-02) number of electron 559.9999953 magnetization augmentation part 34.7611130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9898 0.9898 free energy = -0.668266516626E+03 energy without entropy= -0.668266516626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 314( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6896332E-04 (-0.3155489E-04) number of electron 559.9999953 magnetization augmentation part 34.7611130 magnetization free energy = -0.668266447662E+03 energy without entropy= -0.668266447662E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8038 2 -38.3892 3 -38.7998 4 -38.7998 5 -37.9390 6 -39.4197 7 -38.5832 8 -38.5832 9 -43.2024 10 -43.2024 11 -43.6103 12 -43.6103 13 -43.7597 14 -43.8399 15 -43.3265 16 -43.3265 17 -98.1058 18 -98.1058 19 -97.7880 20 -97.7880 21 -99.0567 22 -99.0567 23 -98.7034 24 -98.7034 25 -97.1358 26 -96.9107 27 -96.6843 28 -96.6843 29 -98.0598 30 -97.4231 31 -96.4783 32 -96.4783 33 -77.8279 34 -77.8279 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8.02473 1.85138 4.06820 -0.010557 -0.001996 -0.008638 8.02473 14.20422 4.06820 -0.010557 0.001996 -0.008638 7.75158 3.03942 3.09497 -0.037439 0.002832 -0.025370 7.75158 13.01618 3.09497 -0.037439 -0.002832 -0.025370 5.44826 0.00000 5.12854 0.014140 0.000000 0.033887 4.08179 0.00000 5.91949 0.040000 0.000000 0.026493 ----------------------------------------------------------------------------------- total drift: -0.034905 0.000000 0.003984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4215969306 eV energy without entropy= -677.4215969306 energy(sigma->0) = -677.42159693 d Force = 0.2345321E-02[ 0.198E-02, 0.271E-02] d Energy = 0.2632592E-02-0.287E-03 d Force = 0.1705114E+02[ 0.171E+02, 0.170E+02] d Ewald = 0.1705114E+02 0.743E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4208043E-03 (-0.2200110E+00) number of electron 559.9999936 magnetization augmentation part 34.7547122 magnetization free energy = -0.668266095821E+03 energy without entropy= -0.668266095821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4350906E-02 (-0.5003206E-02) number of electron 559.9999936 magnetization augmentation part 34.7582207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.668270446727E+03 energy without entropy= -0.668270446727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2879086E-03 (-0.1237692E-03) number of electron 559.9999936 magnetization augmentation part 34.7560263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 1.0471 1.9380 free energy = -0.668270158818E+03 energy without entropy= -0.668270158818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 315( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7451433E-04 (-0.7838791E-04) number of electron 559.9999936 magnetization augmentation part 34.7560263 magnetization free energy = -0.668270084304E+03 energy without entropy= -0.668270084304E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8064 2 -38.3909 3 -38.8028 4 -38.8028 5 -37.9351 6 -39.4177 7 -38.5841 8 -38.5841 9 -43.2073 10 -43.2073 11 -43.6173 12 -43.6173 13 -43.7577 14 -43.8437 15 -43.3293 16 -43.3293 17 -98.1089 18 -98.1089 19 -97.7934 20 -97.7934 21 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0.054387 0.039691 0.019929 1.72350 14.57028 -0.06829 0.054387 -0.039691 0.019929 3.26013 1.86508 0.16561 -0.080043 0.010709 -0.022615 3.26013 14.19052 0.16561 -0.080043 -0.010709 -0.022615 8.02568 1.85127 4.06649 -0.008874 -0.000625 -0.005568 8.02568 14.20433 4.06649 -0.008874 0.000625 -0.005568 7.75227 3.03916 3.09425 -0.047546 0.012926 -0.034242 7.75227 13.01644 3.09425 -0.047546 -0.012926 -0.034242 5.44892 0.00000 5.12996 0.024356 0.000000 0.007654 4.08299 0.00000 5.92028 0.022959 0.000000 0.025082 ----------------------------------------------------------------------------------- total drift: -0.066034 0.000000 -0.015502 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4236606726 eV energy without entropy= -677.4236606726 energy(sigma->0) = -677.42366067 d Force = 0.1542115E-02[-0.883E-03, 0.397E-02] d Energy = 0.2063742E-02-0.522E-03 d Force = 0.3411585E+02[ 0.341E+02, 0.341E+02] d Ewald = 0.3411584E+02 0.806E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4129492E-02 (-0.7030367E-01) number of electron 559.9999926 magnetization augmentation part 34.7537992 magnetization free energy = -0.668274288310E+03 energy without entropy= -0.668274288310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1392246E-02 (-0.1585517E-02) number of electron 559.9999926 magnetization augmentation part 34.7552347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 0.9240 free energy = -0.668275680557E+03 energy without entropy= -0.668275680557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 316( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5798045E-04 (-0.3443701E-04) number of electron 559.9999926 magnetization augmentation part 34.7552347 magnetization free energy = -0.668275622576E+03 energy without entropy= -0.668275622576E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8074 2 -38.3915 3 -38.8041 4 -38.8041 5 -37.9358 6 -39.4179 7 -38.5845 8 -38.5845 9 -43.2085 10 -43.2085 11 -43.6185 12 -43.6185 13 -43.7587 14 -43.8452 15 -43.3302 16 -43.3302 17 -98.1092 18 -98.1092 19 -97.7923 20 -97.7923 21 -99.0688 22 -99.0688 23 -98.7072 24 -98.7072 25 -97.1372 26 -96.9142 27 -96.6839 28 -96.6839 29 -98.0647 30 -97.4328 31 -96.4812 32 -96.4812 33 -77.8137 34 -77.8137 35 -77.7120 36 -77.7120 37 -77.7827 38 -77.7827 39 -77.4861 40 -77.4861 41 -77.2782 42 -77.2782 43 -77.2889 44 -77.2889 45 -77.9487 46 -77.9487 47 -77.3549 48 -77.3549 49 -79.0038 50 -79.8733 51 -78.7919 52 -78.7919 53 -77.0686 54 -77.0686 55 -78.6148 56 -78.6148 57 -78.7238 58 -78.7238 59 -78.9690 60 -78.5439 61 -78.5439 62 -78.4569 63 -78.4569 64 -78.5923 65 -78.5923 66 -78.8097 67 -78.8097 68 -78.6576 69 -78.6576 70 -78.1094 71 -78.1094 72 -78.7468 73 -78.7468 74 -78.0797 75 -78.0797 76 -79.9237 77 -76.8023 78 -79.2157 79 -79.2157 80 -77.7335 81 -77.7335 82 -79.3934 83 -79.3934 84 -79.4850 85 -79.4850 86 -78.5683 87 -42.9050 88 -41.9798 89 -42.6095 90 -43.9164 91 -41.6616 92 -41.6616 93 -42.1934 94 -42.1934 95 -40.9048 96 -40.9048 97 -40.9837 98 -40.9837 99 -41.8735 100 -41.8735 101 -41.6411 102 -41.6411 103 -42.1642 104 -42.1642 105 -41.4724 106 -41.4724 107 -42.0771 108 -42.6132 109 -42.4975 110 -44.0041 111 -40.8961 112 -40.7758 113 -41.9416 114 -41.9416 115 -42.6405 116 -42.6405 117 -41.6843 118 -41.6843 119 -41.4850 120 -41.4850 121 -42.3902 122 -42.3902 123 -42.9270 124 -42.9270 125 -42.8374 126 -42.8374 127 -42.4334 128 -42.4334 129 -42.4105 130 -42.3884 E-fermi : -3.1773 XC(G=0): -4.2156 alpha+bet : -3.3226 Fermi energy: -3.1773101733 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.0688 2.00000 151 -9.0468 2.00000 152 -8.9969 2.00000 153 -8.9220 2.00000 154 -8.8880 2.00000 155 -8.8641 2.00000 156 -8.8508 2.00000 157 -8.8187 2.00000 158 -8.7392 2.00000 159 -8.6937 2.00000 160 -8.5286 2.00000 161 -8.4557 2.00000 162 -8.4199 2.00000 163 -8.1042 2.00000 164 -7.9994 2.00000 165 -7.9586 2.00000 166 -7.7186 2.00000 167 -7.5946 2.00000 168 -7.5902 2.00000 169 -7.5516 2.00000 170 -7.4918 2.00000 171 -7.4321 2.00000 172 -7.3451 2.00000 173 -7.2889 2.00000 174 -7.2753 2.00000 175 -7.1934 2.00000 176 -7.1803 2.00000 177 -7.1219 2.00000 178 -7.1008 2.00000 179 -7.0846 2.00000 180 -7.0656 2.00000 181 -7.0295 2.00000 182 -6.9929 2.00000 183 -6.9703 2.00000 184 -6.8876 2.00000 185 -6.8116 2.00000 186 -6.7552 2.00000 187 -6.7516 2.00000 188 -6.7246 2.00000 189 -6.7201 2.00000 190 -6.6551 2.00000 191 -6.6306 2.00000 192 -6.5571 2.00000 193 -6.5045 2.00000 194 -6.5040 2.00000 195 -6.4809 2.00000 196 -6.4667 2.00000 197 -6.4427 2.00000 198 -6.3990 2.00000 199 -6.3859 2.00000 200 -6.3647 2.00000 201 -6.2830 2.00000 202 -6.2754 2.00000 203 -6.2683 2.00000 204 -6.2341 2.00000 205 -6.1908 2.00000 206 -6.1824 2.00000 207 -6.1230 2.00000 208 -6.0759 2.00000 209 -6.0533 2.00000 210 -6.0527 2.00000 211 -6.0162 2.00000 212 -5.9861 2.00000 213 -5.9539 2.00000 214 -5.9348 2.00000 215 -5.8444 2.00000 216 -5.8018 2.00000 217 -5.7975 2.00000 218 -5.7649 2.00000 219 -5.7421 2.00000 220 -5.7002 2.00000 221 -5.6482 2.00000 222 -5.6448 2.00000 223 -5.6081 2.00000 224 -5.5491 2.00000 225 -5.5408 2.00000 226 -5.4996 2.00000 227 -5.4953 2.00000 228 -5.4222 2.00000 229 -5.3909 2.00000 230 -5.3709 2.00000 231 -5.3311 2.00000 232 -5.3199 2.00000 233 -5.2431 2.00000 234 -5.1638 2.00000 235 -5.1560 2.00000 236 -5.1337 2.00000 237 -5.0984 2.00000 238 -5.0629 2.00000 239 -5.0276 2.00000 240 -5.0240 2.00000 241 -5.0198 2.00000 242 -4.9658 2.00000 243 -4.8782 2.00000 244 -4.8700 2.00000 245 -4.8263 2.00000 246 -4.8022 2.00000 247 -4.7870 2.00000 248 -4.7457 2.00000 249 -4.7407 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0.00000 301 3.1357 0.00000 302 3.1576 0.00000 303 3.2105 0.00000 304 3.2694 0.00000 305 3.3115 0.00000 306 3.3560 0.00000 307 3.4230 0.00000 308 3.4468 0.00000 309 3.4625 0.00000 310 3.5299 0.00000 311 3.5684 0.00000 312 3.5841 0.00000 313 3.6172 0.00000 314 3.6606 0.00000 315 3.6867 0.00000 316 3.7327 0.00000 317 3.7440 0.00000 318 3.7467 0.00000 319 3.7859 0.00000 320 3.8125 0.00000 321 3.8866 0.00000 322 3.8876 0.00000 323 3.9212 0.00000 324 3.9371 0.00000 325 3.9759 0.00000 326 4.0557 0.00000 327 4.0574 0.00000 328 4.0743 0.00000 329 4.0848 0.00000 330 4.1138 0.00000 331 4.1296 0.00000 332 4.1358 0.00000 333 4.1948 0.00000 334 4.2147 0.00000 335 4.2886 0.00000 336 4.2992 0.00000 337 4.3180 0.00000 338 4.3279 0.00000 339 4.3412 0.00000 340 4.3578 0.00000 341 4.3618 0.00000 342 4.4313 0.00000 343 4.4364 0.00000 344 4.4689 0.00000 345 4.4839 0.00000 346 4.5093 0.00000 347 4.5394 0.00000 348 4.5888 0.00000 349 4.5959 0.00000 350 4.6488 0.00000 351 4.6646 0.00000 352 4.6692 0.00000 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-22.4735 2.00000 49 -22.4045 2.00000 50 -22.4004 2.00000 51 -22.3993 2.00000 52 -22.0461 2.00000 53 -22.0454 2.00000 54 -22.0199 2.00000 55 -22.0173 2.00000 56 -22.0049 2.00000 57 -22.0008 2.00000 58 -21.9166 2.00000 59 -21.9027 2.00000 60 -21.7412 2.00000 61 -21.7368 2.00000 62 -21.4795 2.00000 63 -17.7151 2.00000 64 -17.0919 2.00000 65 -16.7751 2.00000 66 -16.5429 2.00000 67 -16.4402 2.00000 68 -16.3685 2.00000 69 -16.2619 2.00000 70 -16.1013 2.00000 71 -15.6819 2.00000 72 -15.6173 2.00000 73 -15.5981 2.00000 74 -15.1027 2.00000 75 -15.0995 2.00000 76 -15.0686 2.00000 77 -15.0644 2.00000 78 -15.0486 2.00000 79 -15.0477 2.00000 80 -15.0448 2.00000 81 -15.0149 2.00000 82 -14.9968 2.00000 83 -14.9475 2.00000 84 -14.9344 2.00000 85 -14.8702 2.00000 86 -14.8655 2.00000 87 -14.7781 2.00000 88 -14.7729 2.00000 89 -14.6419 2.00000 90 -14.6183 2.00000 91 -14.5980 2.00000 92 -14.2232 2.00000 93 -14.1813 2.00000 94 -14.1635 2.00000 95 -13.2536 2.00000 96 -13.0423 2.00000 97 -13.0229 2.00000 98 -12.8337 2.00000 99 -12.4751 2.00000 100 -12.4270 2.00000 101 -12.2161 2.00000 102 -12.1929 2.00000 103 -12.0995 2.00000 104 -12.0296 2.00000 105 -11.8569 2.00000 106 -11.7329 2.00000 107 -11.6713 2.00000 108 -11.6675 2.00000 109 -11.6432 2.00000 110 -11.6219 2.00000 111 -11.5978 2.00000 112 -11.5637 2.00000 113 -11.2898 2.00000 114 -11.2005 2.00000 115 -11.1681 2.00000 116 -11.1110 2.00000 117 -11.0458 2.00000 118 -11.0201 2.00000 119 -10.9988 2.00000 120 -10.9465 2.00000 121 -10.7884 2.00000 122 -10.7287 2.00000 123 -10.6053 2.00000 124 -10.5769 2.00000 125 -10.4377 2.00000 126 -10.3382 2.00000 127 -10.2675 2.00000 128 -10.2347 2.00000 129 -10.0426 2.00000 130 -10.0393 2.00000 131 -9.9121 2.00000 132 -9.9089 2.00000 133 -9.8816 2.00000 134 -9.8747 2.00000 135 -9.8224 2.00000 136 -9.8116 2.00000 137 -9.7454 2.00000 138 -9.7320 2.00000 139 -9.7076 2.00000 140 -9.6928 2.00000 141 -9.6326 2.00000 142 -9.6097 2.00000 143 -9.5976 2.00000 144 -9.5716 2.00000 145 -9.5202 2.00000 146 -9.3140 2.00000 147 -9.2027 2.00000 148 -9.1952 2.00000 149 -9.1173 2.00000 150 -9.0483 2.00000 151 -8.9731 2.00000 152 -8.9131 2.00000 153 -8.9053 2.00000 154 -8.9007 2.00000 155 -8.8709 2.00000 156 -8.8187 2.00000 157 -8.8177 2.00000 158 -8.7159 2.00000 159 -8.6660 2.00000 160 -8.5159 2.00000 161 -8.4509 2.00000 162 -8.4213 2.00000 163 -8.1015 2.00000 164 -7.9957 2.00000 165 -7.9584 2.00000 166 -7.7109 2.00000 167 -7.5843 2.00000 168 -7.5814 2.00000 169 -7.5362 2.00000 170 -7.5061 2.00000 171 -7.4883 2.00000 172 -7.3363 2.00000 173 -7.2773 2.00000 174 -7.2737 2.00000 175 -7.1645 2.00000 176 -7.1622 2.00000 177 -7.1338 2.00000 178 -7.1254 2.00000 179 -7.0861 2.00000 180 -7.0857 2.00000 181 -7.0014 2.00000 182 -6.9104 2.00000 183 -6.8951 2.00000 184 -6.8614 2.00000 185 -6.8129 2.00000 186 -6.7488 2.00000 187 -6.7482 2.00000 188 -6.7292 2.00000 189 -6.7023 2.00000 190 -6.6955 2.00000 191 -6.6858 2.00000 192 -6.5917 2.00000 193 -6.5385 2.00000 194 -6.5271 2.00000 195 -6.5100 2.00000 196 -6.4825 2.00000 197 -6.4689 2.00000 198 -6.4091 2.00000 199 -6.4067 2.00000 200 -6.3765 2.00000 201 -6.2980 2.00000 202 -6.2805 2.00000 203 -6.2758 2.00000 204 -6.2257 2.00000 205 -6.1948 2.00000 206 -6.1697 2.00000 207 -6.1153 2.00000 208 -6.0528 2.00000 209 -6.0414 2.00000 210 -6.0190 2.00000 211 -6.0014 2.00000 212 -5.9701 2.00000 213 -5.9494 2.00000 214 -5.9471 2.00000 215 -5.8921 2.00000 216 -5.8446 2.00000 217 -5.8080 2.00000 218 -5.7436 2.00000 219 -5.7248 2.00000 220 -5.6812 2.00000 221 -5.6774 2.00000 222 -5.6376 2.00000 223 -5.6327 2.00000 224 -5.6157 2.00000 225 -5.5749 2.00000 226 -5.5136 2.00000 227 -5.4706 2.00000 228 -5.4038 2.00000 229 -5.3794 2.00000 230 -5.3693 2.00000 231 -5.3241 2.00000 232 -5.3158 2.00000 233 -5.2453 2.00000 234 -5.1596 2.00000 235 -5.1594 2.00000 236 -5.1107 2.00000 237 -5.1079 2.00000 238 -5.0420 2.00000 239 -5.0272 2.00000 240 -5.0198 2.00000 241 -5.0172 2.00000 242 -4.9771 2.00000 243 -4.8806 2.00000 244 -4.8680 2.00000 245 -4.8101 2.00000 246 -4.8022 2.00000 247 -4.7786 2.00000 248 -4.7489 2.00000 249 -4.7269 2.00000 250 -4.7172 2.00000 251 -4.6969 2.00000 252 -4.6563 2.00000 253 -4.6147 2.00000 254 -4.5957 2.00000 255 -4.5839 2.00000 256 -4.4664 2.00000 257 -4.4563 2.00000 258 -4.4460 2.00000 259 -4.4196 2.00000 260 -4.3299 2.00000 261 -4.2951 2.00000 262 -4.2800 2.00000 263 -4.2384 2.00000 264 -4.2177 2.00000 265 -4.1984 2.00000 266 -4.1613 2.00000 267 -4.1605 2.00000 268 -4.1296 2.00000 269 -4.1292 2.00000 270 -4.1027 2.00000 271 -4.0940 2.00000 272 -4.0156 2.00000 273 -3.9780 2.00000 274 -3.9426 2.00000 275 -3.8486 2.00000 276 -3.8340 2.00000 277 -3.6870 2.00000 278 -3.6621 2.00000 279 -3.6037 2.00000 280 -3.4622 2.00000 281 0.8718 0.00000 282 0.9672 0.00000 283 1.4122 0.00000 284 1.4632 0.00000 285 1.7498 0.00000 286 1.8486 0.00000 287 1.8874 0.00000 288 1.9131 0.00000 289 2.1733 0.00000 290 2.2342 0.00000 291 2.3290 0.00000 292 2.3688 0.00000 293 2.5985 0.00000 294 2.6741 0.00000 295 2.7215 0.00000 296 2.8299 0.00000 297 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0.00000 -106.81921 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.59511 -9.50261 -8.02839 0.00000 -0.00000 0.24628 ------------------------------------------------------------------------------------- Total -2.90885 4.75316 -1.09541 0.00000 0.00000 -1.40178 in kB -1.31439 2.14776 -0.49497 0.00000 0.00000 -0.63340 external pressure = 0.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.016426 1.75585 2.28477 4.01945 0.014729 -0.045929 0.037075 1.75585 13.77083 4.01945 0.014729 0.045929 0.037075 0.41561 2.41947 3.15854 -0.011835 0.003829 -0.008149 0.41561 13.63613 3.15854 -0.011835 -0.003829 -0.008149 4.34540 5.58839 0.66380 -0.037045 -0.032725 -0.027399 4.34540 10.46721 0.66380 -0.037045 0.032725 -0.027399 5.11057 6.68418 1.34476 0.033418 0.033956 -0.012099 5.11057 9.37142 1.34476 0.033418 -0.033956 -0.012099 1.72271 1.48540 -0.06836 0.055153 0.036354 0.018626 1.72271 14.57020 -0.06836 0.055153 -0.036354 0.018626 3.25958 1.86433 0.16438 -0.070180 0.008020 -0.019183 3.25958 14.19127 0.16438 -0.070180 -0.008020 -0.019183 8.02617 1.85121 4.06550 -0.007691 0.000454 -0.003405 8.02617 14.20439 4.06550 -0.007691 -0.000454 -0.003405 7.75245 3.03908 3.09369 -0.044485 0.014903 -0.029468 7.75245 13.01652 3.09369 -0.044485 -0.014903 -0.029468 5.44941 0.00000 5.13080 0.027907 0.000000 -0.005389 4.08377 0.00000 5.92083 0.001041 0.000000 0.021002 ----------------------------------------------------------------------------------- total drift: -0.003727 0.000000 0.065579 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4281435801 eV energy without entropy= -677.4281435801 energy(sigma->0) = -677.42814358 d Force = 0.4154462E-02[ 0.402E-02, 0.429E-02] d Energy = 0.4482907E-02-0.328E-03 d Force = 0.1822816E+02[ 0.182E+02, 0.182E+02] d Ewald = 0.1822816E+02 0.672E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004483 1 .order -0.004154 -0.004290 -0.004019 (g-gl).g = 0.582E-01 g.g = 0.517E-01 gl.gl = 0.269E-01 g(Force) = 0.517E-01 g(Stress)= 0.000E+00 ortho =-0.247E-02 gamma = 2.16613 trial = 0.09267 opt step = 0.37069 (harmonic = 1.46445) maximal distance =0.01408124 next E = -677.457558 (d E = -0.03390) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4487809E-03 (-0.6255126E+00) number of electron 559.9999899 magnetization augmentation part 34.7505285 magnetization free energy = -0.668276129337E+03 energy without entropy= -0.668276129337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1229525E-01 (-0.1379880E-01) number of electron 559.9999899 magnetization augmentation part 34.7541445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 0.9205 free energy = -0.668288424584E+03 energy without entropy= -0.668288424584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6092285E-03 (-0.3029583E-03) number of electron 559.9999899 magnetization augmentation part 34.7512545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 1.0382 1.8150 free energy = -0.668287815355E+03 energy without entropy= -0.668287815355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2083408E-03 (-0.2129791E-03) number of electron 559.9999899 magnetization augmentation part 34.7492869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.1761 0.9074 0.9074 free energy = -0.668287607014E+03 energy without entropy= -0.668287607014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 317( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1604299E-04 (-0.3804814E-04) number of electron 559.9999899 magnetization augmentation part 34.7492869 magnetization free energy = -0.668287623057E+03 energy without entropy= -0.668287623057E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8079 2 -38.3917 3 -38.8107 4 -38.8107 5 -37.9516 6 -39.4199 7 -38.5859 8 -38.5859 9 -43.2095 10 -43.2095 11 -43.6190 12 -43.6190 13 -43.7619 14 -43.8450 15 -43.3318 16 -43.3318 17 -98.1158 18 -98.1158 19 -97.7993 20 -97.7993 21 -99.0781 22 -99.0781 23 -98.7090 24 -98.7090 25 -97.1379 26 -96.9160 27 -96.6930 28 -96.6930 29 -98.0767 30 -97.4369 31 -96.4795 32 -96.4795 33 -77.8069 34 -77.8069 35 -77.7062 36 -77.7062 37 -77.7868 38 -77.7868 39 -77.5196 40 -77.5196 41 -77.2837 42 -77.2837 43 -77.2959 44 -77.2959 45 -77.9463 46 -77.9463 47 -77.3660 48 -77.3660 49 -78.9953 50 -79.8690 51 -78.7920 52 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0.166E+02 0.000E+00 -.660E+02 0.184E-01 -.422E-12 -.124E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11425 8.02780 3.73578 -0.006352 0.000000 -0.024149 4.54655 8.02780 6.40422 0.001900 0.000000 -0.028678 5.39331 13.34796 6.37983 0.015358 -0.003979 -0.005047 5.39331 2.70764 6.37983 0.015358 0.003979 -0.005047 1.47598 0.00000 8.20136 0.008690 0.000000 0.010845 2.99121 0.00000 3.30945 0.004177 0.000000 -0.017229 3.11037 4.76110 4.49131 0.019275 -0.001846 -0.011346 3.11037 11.29450 4.49131 0.019275 0.001846 -0.011346 8.88722 11.92448 5.30911 -0.012930 0.018991 -0.039310 8.88722 4.13112 5.30911 -0.012930 -0.018991 -0.039310 2.02676 3.48024 1.49106 -0.023678 0.034871 0.026577 2.02676 12.57536 1.49106 -0.023678 -0.034871 0.026577 1.29533 8.02780 1.35126 0.062727 0.000000 -0.016557 6.03875 0.00000 1.44898 -0.007550 0.000000 0.001388 6.56676 11.76542 9.22562 -0.005262 -0.035314 0.051887 6.56676 4.29018 9.22562 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-0.042001 4.08611 0.00000 5.92250 -0.066580 0.000000 0.010335 ----------------------------------------------------------------------------------- total drift: 0.069451 0.000000 0.138443 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4369415985 eV energy without entropy= -677.4369415985 energy(sigma->0) = -677.43694160 d Force = 0.8902379E-02[ 0.575E-02, 0.121E-01] d Energy = 0.8798018E-02 0.104E-03 d Force = 0.5474905E+02[ 0.548E+02, 0.547E+02] d Ewald = 0.5474905E+02 0.226E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4364751E-01 (-0.2512676E+01) number of electron 559.9999877 magnetization augmentation part 34.7434381 magnetization free energy = -0.668243959504E+03 energy without entropy= -0.668243959504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5220346E-01 (-0.5797290E-01) number of electron 559.9999877 magnetization augmentation part 34.7520557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 0.9018 free energy = -0.668296162968E+03 energy without entropy= -0.668296162968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2693669E-02 (-0.1201881E-02) number of electron 559.9999877 magnetization augmentation part 34.7447631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 1.0306 1.8212 free energy = -0.668293469299E+03 energy without entropy= -0.668293469299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9062103E-03 (-0.9606834E-03) number of electron 559.9999877 magnetization augmentation part 34.7394179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3111 2.1264 0.9034 0.9034 free energy = -0.668292563088E+03 energy without entropy= -0.668292563088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1054628E-05 (-0.1626927E-03) number of electron 559.9999877 magnetization augmentation part 34.7405120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 2.4043 1.0354 1.0354 0.8295 free energy = -0.668292562034E+03 energy without entropy= -0.668292562034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 318( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2218456E-04 (-0.5875019E-04) number of electron 559.9999877 magnetization augmentation part 34.7405120 magnetization free energy = -0.668292584218E+03 energy without entropy= -0.668292584218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8077 2 -38.3913 3 -38.8235 4 -38.8235 5 -37.9851 6 -39.4245 7 -38.5880 8 -38.5880 9 -43.2114 10 -43.2114 11 -43.6187 12 -43.6187 13 -43.7671 14 -43.8445 15 -43.3360 16 -43.3360 17 -98.1296 18 -98.1296 19 -97.8085 20 -97.8085 21 -99.0924 22 -99.0924 23 -98.7094 24 -98.7094 25 -97.1389 26 -96.9178 27 -96.7084 28 -96.7084 29 -98.0972 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8.03063 1.85063 4.05660 0.009667 0.015954 0.019340 8.03063 14.20497 4.05660 0.009667 -0.015954 0.019340 7.75403 3.03830 3.08865 -0.016269 0.036691 0.014838 7.75403 13.01730 3.08865 -0.016269 -0.036691 0.014838 5.45375 0.00000 5.13833 0.062083 0.000000 -0.116226 4.09079 0.00000 5.92584 -0.200982 0.000000 -0.009779 ----------------------------------------------------------------------------------- total drift: 0.188488 0.000000 0.098292 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4353380213 eV energy without entropy= -677.4353380213 energy(sigma->0) = -677.43533802 d Force =-0.2007455E-02[-0.155E-01, 0.115E-01] d Energy =-0.1603577E-02-0.404E-03 d Force = 0.1097888E+03[ 0.110E+03, 0.110E+03] d Ewald = 0.1097888E+03-0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1497726E-01 (-0.8292020E+00) number of electron 559.9999884 magnetization augmentation part 34.7467414 magnetization free energy = -0.668277584776E+03 energy without entropy= -0.668277584776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1640225E-01 (-0.1796496E-01) number of electron 559.9999884 magnetization augmentation part 34.7443944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9086 0.9086 free energy = -0.668293987021E+03 energy without entropy= -0.668293987021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7411597E-03 (-0.3675198E-03) number of electron 559.9999884 magnetization augmentation part 34.7458316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 1.0394 1.8437 free energy = -0.668293245862E+03 energy without entropy= -0.668293245862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2311148E-03 (-0.2691346E-03) number of electron 559.9999884 magnetization augmentation part 34.7473775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3237 2.1564 0.9073 0.9073 free energy = -0.668293014747E+03 energy without entropy= -0.668293014747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 319( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2434119E-04 (-0.4970978E-04) number of electron 559.9999884 magnetization augmentation part 34.7473775 magnetization free energy = -0.668293039088E+03 energy without entropy= -0.668293039088E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8097 2 -38.3919 3 -38.8214 4 -38.8214 5 -37.9759 6 -39.4251 7 -38.5893 8 -38.5893 9 -43.2135 10 -43.2135 11 -43.6205 12 -43.6205 13 -43.7664 14 -43.8474 15 -43.3348 16 -43.3348 17 -98.1266 18 -98.1266 19 -97.8017 20 -97.8017 21 -99.0857 22 -99.0857 23 -98.7096 24 -98.7096 25 -97.1398 26 -96.9167 27 -96.7046 28 -96.7046 29 -98.0896 30 -97.4435 31 -96.4790 32 -96.4790 33 -77.8006 34 -77.8006 35 -77.7119 36 -77.7119 37 -77.7909 38 -77.7909 39 -77.5521 40 -77.5521 41 -77.2910 42 -77.2910 43 -77.2974 44 -77.2974 45 -77.9455 46 -77.9455 47 -77.3773 48 -77.3773 49 -78.9745 50 -79.8614 51 -78.7955 52 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0.156E-12 0.128E-12 -.454E-11 0.167E+02 0.000E+00 -.672E+02 -.302E-01 0.967E-11 -.645E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11099 8.02780 3.73170 -0.001860 0.000000 -0.024893 4.55403 8.02780 6.40534 -0.002224 0.000000 -0.025001 5.39411 13.34824 6.38136 0.014882 -0.005817 -0.008445 5.39411 2.70736 6.38136 0.014882 0.005817 -0.008445 1.47478 0.00000 8.19953 0.016293 0.000000 0.013778 2.99375 0.00000 3.31131 0.011945 0.000000 -0.024928 3.11057 4.75951 4.49179 0.019422 -0.000248 -0.013086 3.11057 11.29609 4.49179 0.019422 0.000248 -0.013086 8.88883 11.92317 5.30775 -0.019303 0.028271 -0.031323 8.88883 4.13243 5.30775 -0.019303 -0.028271 -0.031323 2.02585 3.47888 1.49073 -0.001354 0.037227 0.025635 2.02585 12.57672 1.49073 -0.001354 -0.037227 0.025635 1.29611 8.02780 1.35094 0.079954 0.000000 -0.028085 6.04208 0.00000 1.44754 -0.031883 0.000000 0.001883 6.56692 11.76864 9.22710 -0.029405 -0.057483 0.059247 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8.42776 11.71022 8.43836 -0.038494 0.145014 -0.014488 8.42776 4.34538 8.43836 -0.038494 -0.145014 -0.014488 7.07439 13.65130 8.62919 -0.021544 -0.008001 -0.005245 7.07439 2.40430 8.62919 -0.021544 0.008001 -0.005245 9.52435 13.90299 8.76947 0.091639 0.079947 -0.001847 9.52435 2.15261 8.76947 0.091639 -0.079947 -0.001847 4.14885 9.54693 8.84835 -0.076918 0.115794 -0.110306 4.14885 6.50867 8.84835 -0.076918 -0.115794 -0.110306 2.39108 11.19689 8.32330 -0.024356 -0.056019 0.015747 2.39108 4.85871 8.32330 -0.024356 0.056019 0.015747 8.45689 13.37601 6.63106 0.036954 -0.004720 0.039229 8.45689 2.67959 6.63106 0.036954 0.004720 0.039229 4.20345 10.76472 6.73619 0.053831 -0.041261 0.066701 4.20345 5.29088 6.73619 0.053831 0.041261 0.066701 -1.24833 8.02780 9.72579 -0.053619 0.000000 -0.021496 2.33208 8.02780 -0.31560 -0.036860 0.000000 0.083703 7.21849 10.89604 5.71086 -0.019989 -0.040373 0.035834 7.21849 5.15956 5.71086 -0.019989 0.040373 0.035834 2.78664 14.04817 9.52887 0.004321 0.142359 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0.005517 0.000000 -0.007119 5.82774 0.00000 9.55676 -0.014192 0.000000 0.027200 4.37523 0.00000 10.10990 0.041668 0.000000 0.019770 1.74674 2.27036 4.01491 0.038136 -0.018727 0.048553 1.74674 13.78524 4.01491 0.038136 0.018727 0.048553 0.41201 2.42395 3.15387 -0.040189 -0.015738 -0.008868 0.41201 13.63165 3.15387 -0.040189 0.015738 -0.008868 4.34574 5.59029 0.66108 -0.028737 -0.038888 -0.014305 4.34574 10.46531 0.66108 -0.028737 0.038888 -0.014305 5.11240 6.68604 1.34435 0.041647 0.023165 0.009061 5.11240 9.36956 1.34435 0.041647 -0.023165 0.009061 1.71836 1.48584 -0.06877 0.063565 0.019639 0.012922 1.71836 14.56976 -0.06877 0.063565 -0.019639 0.012922 3.25654 1.86017 0.15752 -0.013991 -0.006666 0.001437 3.25654 14.19543 0.15752 -0.013991 0.006666 0.001437 8.02892 1.85085 4.06001 0.003363 0.010055 0.010244 8.02892 14.20475 4.06001 0.003363 -0.010055 0.010244 7.75343 3.03859 3.09058 -0.027240 0.028615 -0.002027 7.75343 13.01701 3.09058 -0.027240 -0.028615 -0.002027 5.45209 0.00000 5.13544 0.048975 0.000000 -0.074155 4.08810 0.00000 5.92392 -0.123485 0.000000 0.002057 ----------------------------------------------------------------------------------- total drift: 0.087098 0.000000 0.105529 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4395888879 eV energy without entropy= -677.4395888879 energy(sigma->0) = -677.43958889 d Force = 0.4261163E-02[-0.387E-03, 0.891E-02] d Energy = 0.4250867E-02 0.103E-04 d Force =-0.6310176E+02[-0.630E+02,-0.632E+02] d Ewald =-0.6310176E+02 0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7300717E-02 (-0.1799937E+00) number of electron 559.9999881 magnetization augmentation part 34.7483441 magnetization free energy = -0.668300315464E+03 energy without entropy= -0.668300315464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3633102E-02 (-0.4097204E-02) number of electron 559.9999881 magnetization augmentation part 34.7465942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.668303948565E+03 energy without entropy= -0.668303948565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2329837E-03 (-0.9350475E-04) number of electron 559.9999881 magnetization augmentation part 34.7471869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 1.0434 1.9554 free energy = -0.668303715582E+03 energy without entropy= -0.668303715582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 320( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6218511E-04 (-0.5791561E-04) number of electron 559.9999881 magnetization augmentation part 34.7471869 magnetization free energy = -0.668303653397E+03 energy without entropy= -0.668303653397E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8086 2 -38.3896 3 -38.8222 4 -38.8222 5 -37.9722 6 -39.4263 7 -38.5896 8 -38.5896 9 -43.2159 10 -43.2159 11 -43.6238 12 -43.6238 13 -43.7670 14 -43.8458 15 -43.3440 16 -43.3440 17 -98.1264 18 -98.1264 19 -97.8032 20 -97.8032 21 -99.0797 22 -99.0797 23 -98.7064 24 -98.7064 25 -97.1369 26 -96.9182 27 -96.7091 28 -96.7091 29 -98.0910 30 -97.4430 31 -96.4791 32 -96.4791 33 -77.8122 34 -77.8122 35 -77.7250 36 -77.7250 37 -77.7889 38 -77.7889 39 -77.5425 40 -77.5425 41 -77.2998 42 -77.2998 43 -77.2951 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----------------------------------------------------------------------------------------------- -.171E+02 -.409E-11 0.676E+02 -.121E-11 -.287E-12 0.438E-11 0.172E+02 0.000E+00 -.675E+02 0.414E-01 0.335E-11 0.333E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10908 8.02780 3.72909 0.002602 0.000000 -0.021462 4.55836 8.02780 6.40576 -0.011469 0.000000 -0.023338 5.39472 13.34834 6.38216 0.016146 -0.007096 -0.013030 5.39472 2.70726 6.38216 0.016146 0.007096 -0.013030 1.47423 0.00000 8.19860 0.013116 0.000000 0.016548 2.99533 0.00000 3.31216 0.014275 0.000000 -0.027264 3.11087 4.75859 4.49194 0.019782 0.000053 -0.013071 3.11087 11.29701 4.49194 0.019782 -0.000053 -0.013071 8.88958 11.92268 5.30666 -0.020853 0.027707 -0.034355 8.88958 4.13292 5.30666 -0.020853 -0.027707 -0.034355 2.02531 3.47844 1.49078 0.005387 0.035446 0.021753 2.02531 12.57716 1.49078 0.005387 -0.035446 0.021753 1.29732 8.02780 1.35049 0.058225 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-0.011580 3.68567 8.02780 2.62127 -0.012246 0.000000 0.049830 8.26692 0.00000 0.04963 0.065373 0.000000 -0.021735 7.07734 0.00000 -1.03223 0.004023 0.000000 0.002741 5.82783 0.00000 9.55827 -0.008842 0.000000 0.015444 4.37535 0.00000 10.11039 0.011469 0.000000 0.009441 1.74466 2.26632 4.01415 0.034524 -0.008174 0.024895 1.74466 13.78928 4.01415 0.034524 0.008174 0.024895 0.41066 2.42500 3.15254 -0.028072 -0.020373 -0.012579 0.41066 13.63060 3.15254 -0.028072 0.020373 -0.012579 4.34556 5.59043 0.66022 -0.017828 -0.012883 -0.010844 4.34556 10.46517 0.66022 -0.017828 0.012883 -0.010844 5.11329 6.68675 1.34433 0.044800 0.016351 0.017932 5.11329 9.36885 1.34433 0.044800 -0.016351 0.017932 1.71780 1.48615 -0.06876 0.046520 0.000665 0.009779 1.71780 14.56945 -0.06876 0.046520 -0.000665 0.009779 3.25559 1.85899 0.15570 -0.009933 -0.002961 0.003403 3.25559 14.19661 0.15570 -0.009933 0.002961 0.003403 8.02969 1.85085 4.05864 -0.000051 0.001376 0.014033 8.02969 14.20475 4.05864 -0.000051 -0.001376 0.014033 7.75343 3.03874 3.08973 -0.026984 0.028743 0.002490 7.75343 13.01686 3.08973 -0.026984 -0.028743 0.002490 5.45327 0.00000 5.13599 0.035103 0.000000 -0.041316 4.08810 0.00000 5.92477 -0.066254 0.000000 0.009107 ----------------------------------------------------------------------------------- total drift: 0.138662 -0.000000 0.149690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4471451741 eV energy without entropy= -677.4471451741 energy(sigma->0) = -677.44714517 d Force = 0.7206397E-02[ 0.499E-02, 0.942E-02] d Energy = 0.7556286E-02-0.350E-03 d Force = 0.2128930E+02[ 0.213E+02, 0.213E+02] d Ewald = 0.2128931E+02-0.595E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007556 1 .order -0.007206 -0.009424 -0.004989 (g-gl).g = 0.364E-01 g.g = 0.473E-01 gl.gl = 0.517E-01 g(Force) = 0.473E-01 g(Stress)= 0.000E+00 ortho = 0.121E-02 gamma = 0.70448 trial = 0.19562 opt step = 0.41564 (harmonic = 0.41564) maximal distance =0.01139738 next E = -677.449601 (d E = -0.01001) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3142337E-02 (-0.2282696E+00) number of electron 559.9999882 magnetization augmentation part 34.7494024 magnetization free energy = -0.668306857918E+03 energy without entropy= -0.668306857918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4660524E-02 (-0.5317520E-02) number of electron 559.9999882 magnetization augmentation part 34.7475570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.668311518442E+03 energy without entropy= -0.668311518442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2619358E-03 (-0.1215596E-03) number of electron 559.9999882 magnetization augmentation part 34.7482373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 1.0336 1.9994 free energy = -0.668311256506E+03 energy without entropy= -0.668311256506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 321( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5774408E-04 (-0.7738814E-04) number of electron 559.9999882 magnetization augmentation part 34.7482373 magnetization free energy = -0.668311198762E+03 energy without entropy= -0.668311198762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8071 2 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-0.004064 -0.016386 -0.006303 5.11428 6.68755 1.34430 0.049128 0.008636 0.028023 5.11428 9.36805 1.34430 0.049128 -0.008636 0.028023 1.71716 1.48649 -0.06874 0.028691 -0.020322 0.006998 1.71716 14.56911 -0.06874 0.028691 0.020322 0.006998 3.25452 1.85767 0.15366 -0.004379 0.000995 0.006146 3.25452 14.19793 0.15366 -0.004379 -0.000995 0.006146 8.03055 1.85085 4.05709 -0.002757 -0.008437 0.018924 8.03055 14.20475 4.05709 -0.002757 0.008437 0.018924 7.75344 3.03889 3.08877 -0.025706 0.029051 0.008330 7.75344 13.01671 3.08877 -0.025706 -0.029051 0.008330 5.45459 0.00000 5.13660 0.020955 0.000000 -0.003201 4.08809 0.00000 5.92572 0.000227 0.000000 0.017832 ----------------------------------------------------------------------------------- total drift: 0.068627 0.000000 0.085333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4512381542 eV energy without entropy= -677.4512381542 energy(sigma->0) = -677.45123815 d Force = 0.3148441E-02[ 0.686E-03, 0.561E-02] d Energy = 0.4092980E-02-0.945E-03 d Force = 0.2395897E+02[ 0.240E+02, 0.240E+02] d Ewald = 0.2395898E+02-0.119E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5247069E-02 (-0.4033184E-01) number of electron 559.9999883 magnetization augmentation part 34.7542318 magnetization free energy = -0.668316503576E+03 energy without entropy= -0.668316503576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8756823E-03 (-0.1104766E-02) number of electron 559.9999883 magnetization augmentation part 34.7515732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 1.0619 free energy = -0.668317379258E+03 energy without entropy= -0.668317379258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 322( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8513981E-04 (-0.3561963E-04) number of electron 559.9999883 magnetization augmentation part 34.7515732 magnetization free energy = -0.668317294118E+03 energy without entropy= -0.668317294118E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8076 2 -38.3843 3 -38.8247 4 -38.8247 5 -37.9697 6 -39.4285 7 -38.5905 8 -38.5905 9 -43.2202 10 -43.2202 11 -43.6283 12 -43.6283 13 -43.7692 14 -43.8446 15 -43.3558 16 -43.3558 17 -98.1269 18 -98.1269 19 -97.8050 20 -97.8050 21 -99.0764 22 -99.0764 23 -98.7033 24 -98.7033 25 -97.1317 26 -96.9209 27 -96.7153 28 -96.7153 29 -98.0918 30 -97.4445 31 -96.4812 32 -96.4812 33 -77.8303 34 -77.8303 35 -77.7392 36 -77.7392 37 -77.7831 38 -77.7831 39 -77.5345 40 -77.5345 41 -77.2951 42 -77.2951 43 -77.2982 44 -77.2982 45 -77.9475 46 -77.9475 47 -77.3601 48 -77.3601 49 -78.9599 50 -79.8606 51 -78.7955 52 -78.7955 53 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0.562E-02 -.360E-11 -.323E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10634 8.02780 3.72492 0.017162 0.000000 -0.016061 4.56458 8.02780 6.40609 -0.030227 0.000000 -0.022256 5.39581 13.34840 6.38320 0.015664 -0.007943 -0.019026 5.39581 2.70720 6.38320 0.015664 0.007943 -0.019026 1.47356 0.00000 8.19741 0.014144 0.000000 0.018511 2.99795 0.00000 3.31307 0.017636 0.000000 -0.029775 3.11158 4.75720 4.49206 0.023332 -0.000039 -0.006083 3.11158 11.29840 4.49206 0.023332 0.000039 -0.006083 8.89047 11.92227 5.30458 -0.025514 0.022660 -0.033605 8.89047 4.13333 5.30458 -0.025514 -0.022660 -0.033605 2.02468 3.47815 1.49107 0.012778 0.027461 0.015904 2.02468 12.57745 1.49107 0.012778 -0.027461 0.015904 1.29953 8.02780 1.34947 0.015049 0.000000 -0.029476 6.04564 0.00000 1.44550 -0.035182 0.000000 -0.001792 6.56577 11.77147 9.23139 -0.045561 -0.034241 0.055770 6.56577 4.28413 9.23139 -0.045561 0.034241 0.055770 8.43823 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9.56058 -0.001239 0.000000 0.003779 4.37527 0.00000 10.11112 -0.009212 0.000000 0.003681 1.74188 2.26027 4.01300 0.026964 0.007547 -0.012599 1.74188 13.79533 4.01300 0.026964 -0.007547 -0.012599 0.40850 2.42628 3.15034 -0.005175 -0.027954 -0.017148 0.40850 13.62932 3.15034 -0.005175 0.027954 -0.017148 4.34524 5.59083 0.65884 -0.003335 0.004632 -0.001216 4.34524 10.46477 0.65884 -0.003335 -0.004632 -0.001216 5.11519 6.68793 1.34462 0.033298 -0.001103 0.008729 5.11519 9.36767 1.34462 0.033298 0.001103 0.008729 1.71728 1.48637 -0.06865 0.028682 -0.009638 0.005872 1.71728 14.56923 -0.06865 0.028682 0.009638 0.005872 3.25411 1.85723 0.15303 -0.012922 0.011983 0.002937 3.25411 14.19837 0.15303 -0.012922 -0.011983 0.002937 8.03082 1.85075 4.05679 -0.005398 -0.007696 0.015741 8.03082 14.20485 4.05679 -0.005398 0.007696 0.015741 7.75314 3.03928 3.08854 -0.028735 0.027151 0.004473 7.75314 13.01632 3.08854 -0.028735 -0.027151 0.004473 5.45529 0.00000 5.13677 0.008646 0.000000 0.019724 4.08809 0.00000 5.92625 0.010148 0.000000 0.016217 ----------------------------------------------------------------------------------- total drift: 0.070839 0.000000 0.140047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4559805102 eV energy without entropy= -677.4559805102 energy(sigma->0) = -677.45598051 d Force = 0.4572337E-02[ 0.369E-02, 0.545E-02] d Energy = 0.4742356E-02-0.170E-03 d Force = 0.4320284E+01[ 0.432E+01, 0.432E+01] d Ewald = 0.4320283E+01 0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004742 1 .order -0.004572 -0.005452 -0.003693 (g-gl).g = 0.148E-01 g.g = 0.218E-01 gl.gl = 0.473E-01 g(Force) = 0.218E-01 g(Stress)= 0.000E+00 ortho = 0.312E-02 gamma = 0.31233 trial = 0.23962 opt step = 0.74289 (harmonic = 0.74289) maximal distance =0.00810886 next E = -677.459689 (d E = -0.00845) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2830064E-02 (-0.1755068E+00) number of electron 559.9999887 magnetization augmentation part 34.7651040 magnetization free energy = -0.668320209322E+03 energy without entropy= -0.668320209322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3562331E-02 (-0.4589363E-02) number of electron 559.9999887 magnetization augmentation part 34.7598239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 free energy = -0.668323771654E+03 energy without entropy= -0.668323771654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4133394E-03 (-0.1512451E-03) number of electron 559.9999887 magnetization augmentation part 34.7622238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 1.0239 1.8913 free energy = -0.668323358314E+03 energy without entropy= -0.668323358314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 323( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5593445E-04 (-0.7919495E-04) number of electron 559.9999887 magnetization augmentation part 34.7622238 magnetization free energy = -0.668323302380E+03 energy without entropy= -0.668323302380E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8115 2 -38.3765 3 -38.8201 4 -38.8201 5 -37.9707 6 -39.4267 7 -38.5909 8 -38.5909 9 -43.2257 10 -43.2257 11 -43.6322 12 -43.6322 13 -43.7739 14 -43.8518 15 -43.3458 16 -43.3458 17 -98.1213 18 -98.1213 19 -97.7918 20 -97.7918 21 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0.00000 327 4.0725 0.00000 328 4.0858 0.00000 329 4.0859 0.00000 330 4.1218 0.00000 331 4.1286 0.00000 332 4.1355 0.00000 333 4.2070 0.00000 334 4.2232 0.00000 335 4.2919 0.00000 336 4.2999 0.00000 337 4.3301 0.00000 338 4.3311 0.00000 339 4.3439 0.00000 340 4.3682 0.00000 341 4.3719 0.00000 342 4.4214 0.00000 343 4.4459 0.00000 344 4.4718 0.00000 345 4.4889 0.00000 346 4.5071 0.00000 347 4.5499 0.00000 348 4.6047 0.00000 349 4.6062 0.00000 350 4.6463 0.00000 351 4.6696 0.00000 352 4.6701 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1518 2.00000 2 -31.5472 2.00000 3 -31.5464 2.00000 4 -31.5373 2.00000 5 -31.3475 2.00000 6 -31.3474 2.00000 7 -31.1033 2.00000 8 -30.6970 2.00000 9 -27.5596 2.00000 10 -27.5508 2.00000 11 -27.0667 2.00000 12 -27.0593 2.00000 13 -26.5289 2.00000 14 -26.5288 2.00000 15 -26.1743 2.00000 16 -26.1735 2.00000 17 -24.4754 2.00000 18 -24.4172 2.00000 19 -24.1830 2.00000 20 -24.1791 2.00000 21 -24.0171 2.00000 22 -24.0030 2.00000 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-0.06847 0.027791 0.011846 0.003767 1.71752 14.56948 -0.06847 0.027791 -0.011846 0.003767 3.25324 1.85630 0.15172 -0.030068 0.035080 -0.003661 3.25324 14.19930 0.15172 -0.030068 -0.035080 -0.003661 8.03137 1.85054 4.05614 -0.010479 -0.005956 0.009125 8.03137 14.20506 4.05614 -0.010479 0.005956 0.009125 7.75252 3.04010 3.08806 -0.035002 0.023176 -0.003441 7.75252 13.01550 3.08806 -0.035002 -0.023176 -0.003441 5.45674 0.00000 5.13713 -0.017854 0.000000 0.066829 4.08809 0.00000 5.92736 0.029938 0.000000 0.011911 ----------------------------------------------------------------------------------- total drift: 0.011269 0.000000 0.196349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4591480247 eV energy without entropy= -677.4591480247 energy(sigma->0) = -677.45914802 d Force = 0.2805288E-02[-0.215E-02, 0.776E-02] d Energy = 0.3167515E-02-0.362E-03 d Force = 0.9066292E+01[ 0.906E+01, 0.907E+01] d Ewald = 0.9066266E+01 0.261E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6984202E-03 (-0.8221306E-02) number of electron 559.9999886 magnetization augmentation part 34.7602636 magnetization free energy = -0.668322659894E+03 energy without entropy= -0.668322659894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1595991E-03 (-0.2035610E-03) number of electron 559.9999886 magnetization augmentation part 34.7611261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9977 0.9977 free energy = -0.668322819493E+03 energy without entropy= -0.668322819493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 324( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1861235E-04 (-0.5796086E-05) number of electron 559.9999886 magnetization augmentation part 34.7611261 magnetization free energy = -0.668322800881E+03 energy without entropy= -0.668322800881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8121 2 -38.3752 3 -38.8187 4 -38.8187 5 -37.9706 6 -39.4262 7 -38.5907 8 -38.5907 9 -43.2250 10 -43.2250 11 -43.6325 12 -43.6325 13 -43.7746 14 -43.8516 15 -43.3444 16 -43.3444 17 -98.1212 18 -98.1212 19 -97.7931 20 -97.7931 21 -99.0726 22 -99.0726 23 -98.7010 24 -98.7010 25 -97.1293 26 -96.9174 27 -96.7156 28 -96.7156 29 -98.0905 30 -97.4497 31 -96.4862 32 -96.4862 33 -77.8236 34 -77.8236 35 -77.7255 36 -77.7255 37 -77.7797 38 -77.7797 39 -77.5302 40 -77.5302 41 -77.2680 42 -77.2680 43 -77.3019 44 -77.3019 45 -77.9454 46 -77.9454 47 -77.3543 48 -77.3543 49 -78.9566 50 -79.8678 51 -78.7915 52 -78.7915 53 -77.0619 54 -77.0619 55 -78.5985 56 -78.5985 57 -78.7337 58 -78.7337 59 -78.9809 60 -78.5253 61 -78.5253 62 -78.4724 63 -78.4724 64 -78.6027 65 -78.6027 66 -78.8219 67 -78.8219 68 -78.6481 69 -78.6481 70 -78.1227 71 -78.1227 72 -78.7524 73 -78.7524 74 -78.0713 75 -78.0713 76 -79.9477 77 -76.8064 78 -79.2205 79 -79.2205 80 -77.7449 81 -77.7449 82 -79.3917 83 -79.3917 84 -79.5084 85 -79.5084 86 -78.5949 87 -42.8575 88 -41.9366 89 -42.5744 90 -43.9147 91 -41.6751 92 -41.6751 93 -42.1924 94 -42.1924 95 -40.8770 96 -40.8770 97 -40.9599 98 -40.9599 99 -41.8852 100 -41.8852 101 -41.5702 102 -41.5702 103 -42.1525 104 -42.1525 105 -41.4947 106 -41.4947 107 -42.0595 108 -42.6320 109 -42.5096 110 -44.0217 111 -40.9079 112 -40.7812 113 -41.9373 114 -41.9373 115 -42.6344 116 -42.6344 117 -41.6937 118 -41.6937 119 -41.4925 120 -41.4925 121 -42.3907 122 -42.3907 123 -42.9489 124 -42.9489 125 -42.8625 126 -42.8625 127 -42.4421 128 -42.4421 129 -42.4197 130 -42.4134 E-fermi : -3.1804 XC(G=0): -4.2135 alpha+bet : -3.3226 Fermi energy: -3.1804189007 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0616 2.00000 53 -22.0614 2.00000 54 -22.0287 2.00000 55 -22.0266 2.00000 56 -22.0150 2.00000 57 -22.0128 2.00000 58 -21.9111 2.00000 59 -21.8958 2.00000 60 -21.7271 2.00000 61 -21.7215 2.00000 62 -21.4867 2.00000 63 -17.7408 2.00000 64 -17.1149 2.00000 65 -16.7609 2.00000 66 -16.5584 2.00000 67 -16.4678 2.00000 68 -16.3958 2.00000 69 -16.2710 2.00000 70 -16.1064 2.00000 71 -15.6896 2.00000 72 -15.6275 2.00000 73 -15.6079 2.00000 74 -15.1135 2.00000 75 -15.1125 2.00000 76 -15.0836 2.00000 77 -15.0766 2.00000 78 -15.0626 2.00000 79 -15.0547 2.00000 80 -15.0484 2.00000 81 -15.0293 2.00000 82 -14.9972 2.00000 83 -14.9453 2.00000 84 -14.9445 2.00000 85 -14.8759 2.00000 86 -14.8729 2.00000 87 -14.7808 2.00000 88 -14.7806 2.00000 89 -14.6249 2.00000 90 -14.6026 2.00000 91 -14.5805 2.00000 92 -14.2569 2.00000 93 -14.2125 2.00000 94 -14.1975 2.00000 95 -13.2640 2.00000 96 -13.0590 2.00000 97 -12.9937 2.00000 98 -12.7940 2.00000 99 -12.4645 2.00000 100 -12.4366 2.00000 101 -12.2177 2.00000 102 -12.1983 2.00000 103 -12.0945 2.00000 104 -12.0284 2.00000 105 -11.8456 2.00000 106 -11.7270 2.00000 107 -11.6999 2.00000 108 -11.6634 2.00000 109 -11.6459 2.00000 110 -11.5821 2.00000 111 -11.5703 2.00000 112 -11.5490 2.00000 113 -11.2636 2.00000 114 -11.2215 2.00000 115 -11.1322 2.00000 116 -11.1075 2.00000 117 -11.0552 2.00000 118 -11.0087 2.00000 119 -11.0026 2.00000 120 -10.9426 2.00000 121 -10.8256 2.00000 122 -10.7350 2.00000 123 -10.5679 2.00000 124 -10.5674 2.00000 125 -10.4561 2.00000 126 -10.4166 2.00000 127 -10.3056 2.00000 128 -10.2290 2.00000 129 -10.0536 2.00000 130 -10.0433 2.00000 131 -9.9604 2.00000 132 -9.9334 2.00000 133 -9.8860 2.00000 134 -9.8711 2.00000 135 -9.8113 2.00000 136 -9.7932 2.00000 137 -9.7734 2.00000 138 -9.7570 2.00000 139 -9.7334 2.00000 140 -9.7080 2.00000 141 -9.7033 2.00000 142 -9.5798 2.00000 143 -9.5242 2.00000 144 -9.4495 2.00000 145 -9.4396 2.00000 146 -9.3577 2.00000 147 -9.2000 2.00000 148 -9.1900 2.00000 149 -9.1294 2.00000 150 -9.0794 2.00000 151 -9.0575 2.00000 152 -9.0135 2.00000 153 -8.9526 2.00000 154 -8.8908 2.00000 155 -8.8700 2.00000 156 -8.8568 2.00000 157 -8.8285 2.00000 158 -8.7403 2.00000 159 -8.6900 2.00000 160 -8.4942 2.00000 161 -8.4648 2.00000 162 -8.4213 2.00000 163 -8.0766 2.00000 164 -8.0260 2.00000 165 -7.9838 2.00000 166 -7.7214 2.00000 167 -7.6094 2.00000 168 -7.6006 2.00000 169 -7.5392 2.00000 170 -7.5088 2.00000 171 -7.4408 2.00000 172 -7.3608 2.00000 173 -7.2883 2.00000 174 -7.2684 2.00000 175 -7.2011 2.00000 176 -7.1902 2.00000 177 -7.1309 2.00000 178 -7.1143 2.00000 179 -7.1025 2.00000 180 -7.0741 2.00000 181 -7.0377 2.00000 182 -7.0013 2.00000 183 -6.9811 2.00000 184 -6.8963 2.00000 185 -6.8234 2.00000 186 -6.7656 2.00000 187 -6.7587 2.00000 188 -6.7345 2.00000 189 -6.7322 2.00000 190 -6.6604 2.00000 191 -6.6316 2.00000 192 -6.5673 2.00000 193 -6.5099 2.00000 194 -6.5090 2.00000 195 -6.4847 2.00000 196 -6.4666 2.00000 197 -6.4512 2.00000 198 -6.4115 2.00000 199 -6.3957 2.00000 200 -6.3694 2.00000 201 -6.2902 2.00000 202 -6.2895 2.00000 203 -6.2734 2.00000 204 -6.2456 2.00000 205 -6.2056 2.00000 206 -6.1885 2.00000 207 -6.1269 2.00000 208 -6.0853 2.00000 209 -6.0664 2.00000 210 -6.0656 2.00000 211 -6.0241 2.00000 212 -5.9959 2.00000 213 -5.9633 2.00000 214 -5.9466 2.00000 215 -5.8449 2.00000 216 -5.8057 2.00000 217 -5.8036 2.00000 218 -5.7700 2.00000 219 -5.7510 2.00000 220 -5.6796 2.00000 221 -5.6664 2.00000 222 -5.6643 2.00000 223 -5.6139 2.00000 224 -5.5652 2.00000 225 -5.5484 2.00000 226 -5.5195 2.00000 227 -5.4926 2.00000 228 -5.4204 2.00000 229 -5.3898 2.00000 230 -5.3672 2.00000 231 -5.3411 2.00000 232 -5.3294 2.00000 233 -5.2530 2.00000 234 -5.1663 2.00000 235 -5.1568 2.00000 236 -5.1312 2.00000 237 -5.1118 2.00000 238 -5.0670 2.00000 239 -5.0321 2.00000 240 -5.0304 2.00000 241 -5.0224 2.00000 242 -4.9797 2.00000 243 -4.8812 2.00000 244 -4.8729 2.00000 245 -4.8391 2.00000 246 -4.8078 2.00000 247 -4.7851 2.00000 248 -4.7505 2.00000 249 -4.7464 2.00000 250 -4.7231 2.00000 251 -4.7084 2.00000 252 -4.6566 2.00000 253 -4.6466 2.00000 254 -4.6158 2.00000 255 -4.5861 2.00000 256 -4.4721 2.00000 257 -4.4649 2.00000 258 -4.4535 2.00000 259 -4.3757 2.00000 260 -4.3257 2.00000 261 -4.3066 2.00000 262 -4.2915 2.00000 263 -4.2718 2.00000 264 -4.2264 2.00000 265 -4.2230 2.00000 266 -4.1753 2.00000 267 -4.1686 2.00000 268 -4.1393 2.00000 269 -4.1354 2.00000 270 -4.1019 2.00000 271 -4.0892 2.00000 272 -4.0327 2.00000 273 -4.0194 2.00000 274 -3.9719 2.00000 275 -3.8350 2.00000 276 -3.8213 2.00000 277 -3.6875 2.00000 278 -3.6671 2.00000 279 -3.6085 2.00000 280 -3.4665 2.00000 281 0.4567 0.00000 282 0.9865 0.00000 283 1.1494 0.00000 284 1.5372 0.00000 285 1.5882 0.00000 286 1.7805 0.00000 287 1.9471 0.00000 288 2.0942 0.00000 289 2.2744 0.00000 290 2.4108 0.00000 291 2.4185 0.00000 292 2.5656 0.00000 293 2.6656 0.00000 294 2.7405 0.00000 295 2.8547 0.00000 296 2.9779 0.00000 297 3.0230 0.00000 298 3.0773 0.00000 299 3.1046 0.00000 300 3.1284 0.00000 301 3.1382 0.00000 302 3.1510 0.00000 303 3.1979 0.00000 304 3.2755 0.00000 305 3.3174 0.00000 306 3.3508 0.00000 307 3.4217 0.00000 308 3.4469 0.00000 309 3.4554 0.00000 310 3.5382 0.00000 311 3.5728 0.00000 312 3.5751 0.00000 313 3.6125 0.00000 314 3.6765 0.00000 315 3.6778 0.00000 316 3.7357 0.00000 317 3.7376 0.00000 318 3.7523 0.00000 319 3.7850 0.00000 320 3.8128 0.00000 321 3.8925 0.00000 322 3.8950 0.00000 323 3.9296 0.00000 324 3.9395 0.00000 325 3.9807 0.00000 326 4.0484 0.00000 327 4.0698 0.00000 328 4.0838 0.00000 329 4.0847 0.00000 330 4.1205 0.00000 331 4.1278 0.00000 332 4.1345 0.00000 333 4.2043 0.00000 334 4.2217 0.00000 335 4.2902 0.00000 336 4.2993 0.00000 337 4.3280 0.00000 338 4.3293 0.00000 339 4.3423 0.00000 340 4.3663 0.00000 341 4.3703 0.00000 342 4.4207 0.00000 343 4.4433 0.00000 344 4.4705 0.00000 345 4.4873 0.00000 346 4.5055 0.00000 347 4.5479 0.00000 348 4.6018 0.00000 349 4.6032 0.00000 350 4.6461 0.00000 351 4.6671 0.00000 352 4.6673 0.00000 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-22.4754 2.00000 49 -22.4188 2.00000 50 -22.4183 2.00000 51 -22.4055 2.00000 52 -22.0620 2.00000 53 -22.0616 2.00000 54 -22.0302 2.00000 55 -22.0282 2.00000 56 -22.0112 2.00000 57 -22.0088 2.00000 58 -21.9110 2.00000 59 -21.8957 2.00000 60 -21.7284 2.00000 61 -21.7231 2.00000 62 -21.4868 2.00000 63 -17.7409 2.00000 64 -17.1149 2.00000 65 -16.7692 2.00000 66 -16.5475 2.00000 67 -16.4675 2.00000 68 -16.3958 2.00000 69 -16.2714 2.00000 70 -16.1063 2.00000 71 -15.6895 2.00000 72 -15.6273 2.00000 73 -15.6078 2.00000 74 -15.1141 2.00000 75 -15.1111 2.00000 76 -15.0828 2.00000 77 -15.0778 2.00000 78 -15.0624 2.00000 79 -15.0544 2.00000 80 -15.0498 2.00000 81 -15.0285 2.00000 82 -15.0038 2.00000 83 -14.9491 2.00000 84 -14.9372 2.00000 85 -14.8772 2.00000 86 -14.8726 2.00000 87 -14.7824 2.00000 88 -14.7769 2.00000 89 -14.6258 2.00000 90 -14.6025 2.00000 91 -14.5809 2.00000 92 -14.2564 2.00000 93 -14.2126 2.00000 94 -14.1983 2.00000 95 -13.2465 2.00000 96 -13.0321 2.00000 97 -13.0138 2.00000 98 -12.8255 2.00000 99 -12.4645 2.00000 100 -12.4379 2.00000 101 -12.2182 2.00000 102 -12.1960 2.00000 103 -12.0947 2.00000 104 -12.0302 2.00000 105 -11.8542 2.00000 106 -11.7264 2.00000 107 -11.6833 2.00000 108 -11.6520 2.00000 109 -11.6428 2.00000 110 -11.5852 2.00000 111 -11.5712 2.00000 112 -11.5496 2.00000 113 -11.2687 2.00000 114 -11.2201 2.00000 115 -11.1420 2.00000 116 -11.1171 2.00000 117 -11.0442 2.00000 118 -11.0169 2.00000 119 -10.9950 2.00000 120 -10.9481 2.00000 121 -10.7924 2.00000 122 -10.7337 2.00000 123 -10.6211 2.00000 124 -10.5882 2.00000 125 -10.4458 2.00000 126 -10.3571 2.00000 127 -10.2846 2.00000 128 -10.2586 2.00000 129 -10.0629 2.00000 130 -10.0510 2.00000 131 -9.9257 2.00000 132 -9.9190 2.00000 133 -9.8947 2.00000 134 -9.8856 2.00000 135 -9.8306 2.00000 136 -9.8164 2.00000 137 -9.7613 2.00000 138 -9.7550 2.00000 139 -9.7087 2.00000 140 -9.6836 2.00000 141 -9.6302 2.00000 142 -9.6187 2.00000 143 -9.6041 2.00000 144 -9.5823 2.00000 145 -9.5319 2.00000 146 -9.3222 2.00000 147 -9.2155 2.00000 148 -9.2022 2.00000 149 -9.1256 2.00000 150 -9.0542 2.00000 151 -8.9904 2.00000 152 -8.9250 2.00000 153 -8.9190 2.00000 154 -8.9108 2.00000 155 -8.8757 2.00000 156 -8.8291 2.00000 157 -8.8262 2.00000 158 -8.7209 2.00000 159 -8.6663 2.00000 160 -8.4761 2.00000 161 -8.4603 2.00000 162 -8.4293 2.00000 163 -8.0743 2.00000 164 -8.0220 2.00000 165 -7.9834 2.00000 166 -7.7137 2.00000 167 -7.6013 2.00000 168 -7.5861 2.00000 169 -7.5277 2.00000 170 -7.5203 2.00000 171 -7.5039 2.00000 172 -7.3479 2.00000 173 -7.2739 2.00000 174 -7.2690 2.00000 175 -7.1752 2.00000 176 -7.1717 2.00000 177 -7.1448 2.00000 178 -7.1341 2.00000 179 -7.1064 2.00000 180 -7.0947 2.00000 181 -7.0012 2.00000 182 -6.9283 2.00000 183 -6.9018 2.00000 184 -6.8599 2.00000 185 -6.8186 2.00000 186 -6.7596 2.00000 187 -6.7574 2.00000 188 -6.7423 2.00000 189 -6.7147 2.00000 190 -6.7093 2.00000 191 -6.6937 2.00000 192 -6.6007 2.00000 193 -6.5421 2.00000 194 -6.5320 2.00000 195 -6.5138 2.00000 196 -6.4902 2.00000 197 -6.4718 2.00000 198 -6.4218 2.00000 199 -6.4209 2.00000 200 -6.3786 2.00000 201 -6.3031 2.00000 202 -6.2889 2.00000 203 -6.2850 2.00000 204 -6.2399 2.00000 205 -6.2092 2.00000 206 -6.1752 2.00000 207 -6.1150 2.00000 208 -6.0620 2.00000 209 -6.0536 2.00000 210 -6.0277 2.00000 211 -6.0146 2.00000 212 -5.9775 2.00000 213 -5.9601 2.00000 214 -5.9561 2.00000 215 -5.8976 2.00000 216 -5.8520 2.00000 217 -5.8160 2.00000 218 -5.7365 2.00000 219 -5.7252 2.00000 220 -5.6924 2.00000 221 -5.6794 2.00000 222 -5.6588 2.00000 223 -5.6520 2.00000 224 -5.6094 2.00000 225 -5.5758 2.00000 226 -5.5378 2.00000 227 -5.4708 2.00000 228 -5.4052 2.00000 229 -5.3785 2.00000 230 -5.3657 2.00000 231 -5.3349 2.00000 232 -5.3258 2.00000 233 -5.2548 2.00000 234 -5.1698 2.00000 235 -5.1516 2.00000 236 -5.1197 2.00000 237 -5.1088 2.00000 238 -5.0526 2.00000 239 -5.0296 2.00000 240 -5.0264 2.00000 241 -5.0158 2.00000 242 -4.9919 2.00000 243 -4.8794 2.00000 244 -4.8712 2.00000 245 -4.8204 2.00000 246 -4.8130 2.00000 247 -4.7807 2.00000 248 -4.7526 2.00000 249 -4.7258 2.00000 250 -4.7173 2.00000 251 -4.7063 2.00000 252 -4.6662 2.00000 253 -4.6474 2.00000 254 -4.6091 2.00000 255 -4.6017 2.00000 256 -4.4732 2.00000 257 -4.4627 2.00000 258 -4.4559 2.00000 259 -4.4227 2.00000 260 -4.3429 2.00000 261 -4.3173 2.00000 262 -4.2834 2.00000 263 -4.2620 2.00000 264 -4.2229 2.00000 265 -4.2190 2.00000 266 -4.1802 2.00000 267 -4.1723 2.00000 268 -4.1480 2.00000 269 -4.1448 2.00000 270 -4.1173 2.00000 271 -4.0955 2.00000 272 -4.0214 2.00000 273 -3.9820 2.00000 274 -3.9447 2.00000 275 -3.8500 2.00000 276 -3.8340 2.00000 277 -3.6868 2.00000 278 -3.6645 2.00000 279 -3.6059 2.00000 280 -3.4692 2.00000 281 0.8668 0.00000 282 0.9594 0.00000 283 1.4057 0.00000 284 1.4569 0.00000 285 1.7461 0.00000 286 1.8415 0.00000 287 1.8824 0.00000 288 1.9044 0.00000 289 2.1648 0.00000 290 2.2328 0.00000 291 2.3226 0.00000 292 2.3640 0.00000 293 2.5959 0.00000 294 2.6670 0.00000 295 2.7181 0.00000 296 2.8356 0.00000 297 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----------------------------------------------------------------------------------- total drift: 0.057445 0.000000 0.134315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4592620366 eV energy without entropy= -677.4592620366 energy(sigma->0) = -677.45926204 d Force = 0.1833314E-03[-0.984E-04, 0.465E-03] d Energy = 0.1140118E-03 0.693E-04 d Force =-0.1963955E+01[-0.196E+01,-0.196E+01] d Ewald =-0.1963954E+01-0.757E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3873057E-02 (-0.3577707E-01) number of electron 559.9999889 magnetization augmentation part 34.7626415 magnetization free energy = -0.668326692550E+03 energy without entropy= -0.668326692550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.7460742E-03 (-0.8817500E-03) number of electron 559.9999889 magnetization augmentation part 34.7619588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 0.9940 free energy = -0.668327438624E+03 energy without entropy= -0.668327438624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 325( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7147528E-04 (-0.2161183E-04) number of electron 559.9999889 magnetization augmentation part 34.7619588 magnetization free energy = -0.668327367148E+03 energy without entropy= -0.668327367148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8119 2 -38.3747 3 -38.8192 4 -38.8192 5 -37.9706 6 -39.4285 7 -38.5910 8 -38.5910 9 -43.2238 10 -43.2238 11 -43.6325 12 -43.6325 13 -43.7763 14 -43.8510 15 -43.3434 16 -43.3434 17 -98.1199 18 -98.1199 19 -97.7940 20 -97.7940 21 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Alpha Z 486.98632 486.98632 486.98632 Ewald 95423.69010 95023.57427************ -0.00000 -0.00000 927.75064 Hartree104494.52402104666.14702-93654.53329 0.00000 -0.00000 535.20691 E(xc) -2505.06948 -2508.22598 -2507.46993 0.00000 -0.00000 3.29554 Local ************************193227.96455 -0.00000 -0.00000 -1350.45054 n-local -663.38650 -680.77964 -678.02285 0.00000 0.00000 -3.75381 augment 149.78591 163.54491 161.54980 -0.00000 -0.00000 -6.49958 Kinetic 10105.17018 10326.60472 10272.31976 0.00000 -0.00000 -107.09525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58504 -9.44510 -8.04518 0.00000 -0.00000 0.22305 ------------------------------------------------------------------------------------- Total -2.62907 5.48102 -0.67955 0.00000 0.00000 -1.32304 in kB -1.18796 2.47664 -0.30706 0.00000 0.00000 -0.59783 external pressure = 0.33 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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3.25285 1.85637 0.15144 -0.016618 0.033129 -0.001184 3.25285 14.19923 0.15144 -0.016618 -0.033129 -0.001184 8.03139 1.85045 4.05610 -0.010106 0.000323 0.005128 8.03139 14.20515 4.05610 -0.010106 -0.000323 0.005128 7.75213 3.04046 3.08796 -0.039499 0.020948 -0.006994 7.75213 13.01514 3.08796 -0.039499 -0.020948 -0.006994 5.45692 0.00000 5.13767 -0.010502 0.000000 0.043109 4.08831 0.00000 5.92769 0.017792 0.000000 0.008017 ----------------------------------------------------------------------------------- total drift: 0.040839 0.000000 0.172102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4628020060 eV energy without entropy= -677.4628020060 energy(sigma->0) = -677.46280201 d Force = 0.3584150E-02[ 0.297E-02, 0.420E-02] d Energy = 0.3539969E-02 0.442E-04 d Force = 0.6221106E+01[ 0.622E+01, 0.622E+01] d Ewald = 0.6221107E+01-0.237E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003540 1 .order -0.003584 -0.004197 -0.002971 (g-gl).g = 0.264E-01 g.g = 0.236E-01 gl.gl = 0.218E-01 g(Force) = 0.236E-01 g(Stress)= 0.000E+00 ortho = 0.903E-03 gamma = 1.21437 trial = 0.16999 opt step = 0.58169 (harmonic = 0.58169) maximal distance =0.00934806 next E = -677.466444 (d E = -0.00718) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2484835E-02 (-0.2068081E+00) number of electron 559.9999896 magnetization augmentation part 34.7679850 magnetization free energy = -0.668329923459E+03 energy without entropy= -0.668329923459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4034096E-02 (-0.4917490E-02) number of electron 559.9999896 magnetization augmentation part 34.7661562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.668333957555E+03 energy without entropy= -0.668333957555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3771394E-03 (-0.1346996E-03) number of electron 559.9999896 magnetization augmentation part 34.7661631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0175 1.7641 free energy = -0.668333580416E+03 energy without entropy= -0.668333580416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 326( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7552488E-04 (-0.9312559E-04) number of electron 559.9999896 magnetization augmentation part 34.7661631 magnetization free energy = -0.668333504891E+03 energy without entropy= -0.668333504891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8113 2 -38.3736 3 -38.8217 4 -38.8217 5 -37.9709 6 -39.4386 7 -38.5933 8 -38.5933 9 -43.2177 10 -43.2177 11 -43.6318 12 -43.6318 13 -43.7823 14 -43.8486 15 -43.3351 16 -43.3351 17 -98.1146 18 -98.1146 19 -97.7914 20 -97.7914 21 -99.0754 22 -99.0754 23 -98.7014 24 -98.7014 25 -97.1228 26 -96.9170 27 -96.7172 28 -96.7172 29 -98.0901 30 -97.4491 31 -96.4874 32 -96.4874 33 -77.8223 34 -77.8223 35 -77.7071 36 -77.7071 37 -77.7771 38 -77.7771 39 -77.5302 40 -77.5302 41 -77.2843 42 -77.2843 43 -77.2855 44 -77.2855 45 -77.9358 46 -77.9358 47 -77.3526 48 -77.3526 49 -78.9470 50 -79.8766 51 -78.7818 52 -78.7818 53 -77.0639 54 -77.0639 55 -78.6023 56 -78.6023 57 -78.7199 58 -78.7199 59 -78.9926 60 -78.5151 61 -78.5151 62 -78.4821 63 -78.4821 64 -78.6090 65 -78.6090 66 -78.8269 67 -78.8269 68 -78.6510 69 -78.6510 70 -78.0948 71 -78.0948 72 -78.7394 73 -78.7394 74 -78.1141 75 -78.1141 76 -79.9326 77 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252060 Edisp (eV): -9.13294 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 95409.71658 95003.73067************ -0.00000 -0.00000 925.05730 Hartree104482.66798104647.67899-93638.81158 0.00000 -0.00000 533.27832 E(xc) -2505.12270 -2508.28429 -2507.52715 0.00000 -0.00000 3.29278 Local ************************193193.61375 -0.00000 -0.00000 -1345.59027 n-local -663.59314 -680.77131 -677.93894 0.00000 -0.00000 -3.78315 augment 149.78516 163.60049 161.60743 0.00000 0.00000 -6.50449 Kinetic 10105.16708 10327.01057 10272.56081 0.00000 -0.00000 -107.12770 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57771 -9.43990 -8.04816 0.00000 -0.00000 0.22295 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4664470490 eV energy without entropy= -677.4664470490 energy(sigma->0) = -677.46644705 d Force = 0.3297023E-02[-0.601E-03, 0.719E-02] d Energy = 0.3645043E-02-0.348E-03 d Force = 0.1508203E+02[ 0.151E+02, 0.151E+02] d Ewald = 0.1508203E+02-0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3380170E-02 (-0.4451587E-01) number of electron 559.9999896 magnetization augmentation part 34.7607707 magnetization free energy = -0.668336960585E+03 energy without entropy= -0.668336960585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9337557E-03 (-0.1153159E-02) number of electron 559.9999896 magnetization augmentation part 34.7630142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.0121 free energy = -0.668337894341E+03 energy without entropy= -0.668337894341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 327( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8146251E-04 (-0.3618594E-04) number of electron 559.9999896 magnetization augmentation part 34.7630142 magnetization free energy = -0.668337812878E+03 energy without entropy= -0.668337812878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8118 2 -38.3719 3 -38.8210 4 -38.8210 5 -37.9677 6 -39.4400 7 -38.5921 8 -38.5921 9 -43.2147 10 -43.2147 11 -43.6309 12 -43.6309 13 -43.7839 14 -43.8455 15 -43.3354 16 -43.3354 17 -98.1123 18 -98.1123 19 -97.7923 20 -97.7923 21 -99.0774 22 -99.0774 23 -98.7047 24 -98.7047 25 -97.1206 26 -96.9164 27 -96.7137 28 -96.7137 29 -98.0881 30 -97.4471 31 -96.4881 32 -96.4881 33 -77.8341 34 -77.8341 35 -77.7082 36 -77.7082 37 -77.7738 38 -77.7738 39 -77.5224 40 -77.5224 41 -77.2730 42 -77.2730 43 -77.2937 44 -77.2937 45 -77.9349 46 -77.9349 47 -77.3453 48 -77.3453 49 -78.9356 50 -79.8767 51 -78.7778 52 -78.7778 53 -77.0613 54 -77.0613 55 -78.6078 56 -78.6078 57 -78.7159 58 -78.7159 59 -78.9937 60 -78.5162 61 -78.5162 62 -78.4860 63 -78.4860 64 -78.6065 65 -78.6065 66 -78.8342 67 -78.8342 68 -78.6443 69 -78.6443 70 -78.1058 71 -78.1058 72 -78.7386 73 -78.7386 74 -78.1171 75 -78.1171 76 -79.9232 77 -76.8074 78 -79.2203 79 -79.2203 80 -77.7435 81 -77.7435 82 -79.3984 83 -79.3984 84 -79.5029 85 -79.5029 86 -78.6009 87 -42.8441 88 -41.9075 89 -42.5875 90 -43.9310 91 -41.6683 92 -41.6683 93 -42.1739 94 -42.1739 95 -40.8727 96 -40.8727 97 -40.9469 98 -40.9469 99 -41.8877 100 -41.8877 101 -41.5718 102 -41.5718 103 -42.1265 104 -42.1265 105 -41.4876 106 -41.4876 107 -42.0747 108 -42.6458 109 -42.4870 110 -43.9921 111 -40.9062 112 -40.7832 113 -41.9439 114 -41.9439 115 -42.6327 116 -42.6327 117 -41.6838 118 -41.6838 119 -41.4984 120 -41.4984 121 -42.3993 122 -42.3993 123 -42.9642 124 -42.9642 125 -42.8552 126 -42.8552 127 -42.4288 128 -42.4288 129 -42.4454 130 -42.4270 E-fermi : -3.1856 XC(G=0): -4.2201 alpha+bet : -3.3226 Fermi energy: -3.1856050930 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1649 2.00000 2 -31.5482 2.00000 3 -31.5474 2.00000 4 -31.5375 2.00000 5 -31.3487 2.00000 6 -31.3486 2.00000 7 -31.0986 2.00000 8 -30.6943 2.00000 9 -27.5495 2.00000 10 -27.5405 2.00000 11 -27.0692 2.00000 12 -27.0619 2.00000 13 -26.5159 2.00000 14 -26.5158 2.00000 15 -26.1674 2.00000 16 -26.1667 2.00000 17 -24.4473 2.00000 18 -24.4353 2.00000 19 -24.1694 2.00000 20 -24.1653 2.00000 21 -24.0353 2.00000 22 -24.0213 2.00000 23 -23.7177 2.00000 24 -23.7164 2.00000 25 -23.6364 2.00000 26 -23.6017 2.00000 27 -23.5198 2.00000 28 -23.4990 2.00000 29 -23.4220 2.00000 30 -23.3852 2.00000 31 -23.3354 2.00000 32 -23.3228 2.00000 33 -23.3111 2.00000 34 -23.2462 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0.598E+00 0.103E-02 0.827E-13 -.153E-02 ----------------------------------------------------------------------------------------------- -.164E+02 0.289E-10 0.667E+02 -.398E-12 0.172E-12 0.565E-11 0.165E+02 0.000E+00 -.665E+02 -.786E-01 0.142E-11 -.417E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10404 8.02780 3.71779 0.016882 0.000000 0.007217 4.57054 8.02780 6.40471 -0.029215 0.000000 -0.007775 5.39891 13.34767 6.38292 0.016631 -0.010287 -0.015827 5.39891 2.70793 6.38292 0.016631 0.010287 -0.015827 1.47396 0.00000 8.19765 0.012466 0.000000 0.016283 3.00342 0.00000 3.31167 0.008687 0.000000 -0.024995 3.11487 4.75523 4.49193 0.018830 -0.000615 0.012061 3.11487 11.30037 4.49193 0.018830 0.000615 0.012061 8.88958 11.92345 5.29883 -0.010372 -0.008258 -0.007414 8.88958 4.13215 5.29883 -0.010372 0.008258 -0.007414 2.02485 3.47997 1.49293 0.002854 -0.011707 -0.000097 2.02485 12.57563 1.49293 0.002854 0.011707 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-0.008270 8.03178 14.20540 4.05540 -0.014285 -0.008919 -0.008270 7.74964 3.04247 3.08698 -0.034020 0.001124 0.000953 7.74964 13.01313 3.08698 -0.034020 -0.001124 0.000953 5.45857 0.00000 5.13992 0.000160 0.000000 -0.007649 4.08901 0.00000 5.92960 -0.003937 0.000000 -0.006099 ----------------------------------------------------------------------------------- total drift: -0.008694 0.000000 0.137807 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4698927745 eV energy without entropy= -677.4698927745 energy(sigma->0) = -677.46989277 d Force = 0.3261962E-02[ 0.235E-02, 0.417E-02] d Energy = 0.3445725E-02-0.184E-03 d Force = 0.1367309E+02[ 0.137E+02, 0.137E+02] d Ewald = 0.1367309E+02-0.470E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003446 1 .order -0.003262 -0.004174 -0.002350 (g-gl).g = 0.163E-01 g.g = 0.175E-01 gl.gl = 0.236E-01 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho =-0.146E-02 gamma = 0.69074 trial = 0.25233 opt step = 0.57755 (harmonic = 0.57755) maximal distance =0.00739425 next E = -677.471224 (d E = -0.00478) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1131099E-02 (-0.7279697E-01) number of electron 559.9999896 magnetization augmentation part 34.7534166 magnetization free energy = -0.668339025440E+03 energy without entropy= -0.668339025440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1416261E-02 (-0.1781360E-02) number of electron 559.9999896 magnetization augmentation part 34.7567213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0690 1.0690 free energy = -0.668340441701E+03 energy without entropy= -0.668340441701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1224745E-03 (-0.5833165E-04) number of electron 559.9999896 magnetization augmentation part 34.7548056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 1.0446 1.9985 free energy = -0.668340319227E+03 energy without entropy= -0.668340319227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 328( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1211873E-04 (-0.3057353E-04) number of electron 559.9999896 magnetization augmentation part 34.7548056 magnetization free energy = -0.668340307108E+03 energy without entropy= -0.668340307108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8155 2 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5.12170 6.68867 1.34504 0.028471 -0.027285 0.016182 5.12170 9.36693 1.34504 0.028471 0.027285 0.016182 1.71996 1.48693 -0.06786 -0.030829 -0.015889 -0.004913 1.71996 14.56867 -0.06786 -0.030829 0.015889 -0.004913 3.25035 1.85688 0.14882 0.034044 0.033880 0.004881 3.25035 14.19872 0.14882 0.034044 -0.033880 0.004881 8.03182 1.85031 4.05503 -0.019742 -0.003123 -0.008220 8.03182 14.20529 4.05503 -0.019742 0.003123 -0.008220 7.74809 3.04340 3.08636 -0.006228 -0.017399 0.032280 7.74809 13.01220 3.08636 -0.006228 0.017399 0.032280 5.45915 0.00000 5.14089 0.005380 0.000000 -0.029985 4.08925 0.00000 5.93030 -0.005827 0.000000 -0.010073 ----------------------------------------------------------------------------------- total drift: 0.030696 0.000000 0.150135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4712702834 eV energy without entropy= -677.4712702834 energy(sigma->0) = -677.47127028 d Force = 0.1229713E-02[-0.570E-03, 0.303E-02] d Energy = 0.1377509E-02-0.148E-03 d Force = 0.1761627E+02[ 0.176E+02, 0.176E+02] d Ewald = 0.1761627E+02-0.106E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2831674E-02 (-0.7866690E-01) number of electron 559.9999895 magnetization augmentation part 34.7499914 magnetization free energy = -0.668343150901E+03 energy without entropy= -0.668343150901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1648527E-02 (-0.1852198E-02) number of electron 559.9999895 magnetization augmentation part 34.7522029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 0.9834 free energy = -0.668344799428E+03 energy without entropy= -0.668344799428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1021171E-03 (-0.4121123E-04) number of electron 559.9999895 magnetization augmentation part 34.7509458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 1.0310 2.0309 free energy = -0.668344697311E+03 energy without entropy= -0.668344697311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 329( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1318377E-04 (-0.3144478E-04) number of electron 559.9999895 magnetization augmentation part 34.7509458 magnetization free energy = -0.668344684127E+03 energy without entropy= -0.668344684127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8202 2 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0.015435 5.12319 6.68801 1.34509 0.014446 -0.026205 -0.004647 5.12319 9.36759 1.34509 0.014446 0.026205 -0.004647 1.72018 1.48713 -0.06780 -0.039191 -0.024270 -0.005584 1.72018 14.56847 -0.06780 -0.039191 0.024270 -0.005584 3.25032 1.85781 0.14826 0.031769 0.031704 0.002578 3.25032 14.19779 0.14826 0.031769 -0.031704 0.002578 8.03155 1.85036 4.05458 -0.016140 0.011181 -0.015077 8.03155 14.20524 4.05458 -0.016140 -0.011181 -0.015077 7.74661 3.04397 3.08630 -0.014314 -0.016669 0.018809 7.74661 13.01163 3.08630 -0.014314 0.016669 0.018809 5.45976 0.00000 5.14130 -0.007182 0.000000 -0.002109 4.08937 0.00000 5.93077 0.000849 0.000000 -0.009421 ----------------------------------------------------------------------------------- total drift: 0.061386 -0.000000 0.188728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4748997649 eV energy without entropy= -677.4748997649 energy(sigma->0) = -677.47489976 d Force = 0.3285985E-02[ 0.233E-02, 0.424E-02] d Energy = 0.3629482E-02-0.343E-03 d Force = 0.1625137E+02[ 0.163E+02, 0.162E+02] d Ewald = 0.1625137E+02 0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003629 1 .order -0.003286 -0.004241 -0.002331 (g-gl).g = 0.160E-01 g.g = 0.150E-01 gl.gl = 0.175E-01 g(Force) = 0.150E-01 g(Stress)= 0.000E+00 ortho =-0.175E-02 gamma = 0.91190 trial = 0.31737 opt step = 0.70479 (harmonic = 0.70479) maximal distance =0.00872664 next E = -677.475979 (d E = -0.00471) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4604108E-03 (-0.1173488E+00) number of electron 559.9999895 magnetization augmentation part 34.7450966 magnetization free energy = -0.668345157722E+03 energy without entropy= -0.668345157722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2451856E-02 (-0.2770122E-02) number of electron 559.9999895 magnetization augmentation part 34.7476964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9888 0.9888 free energy = -0.668347609578E+03 energy without entropy= -0.668347609578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1563250E-03 (-0.6253189E-04) number of electron 559.9999895 magnetization augmentation part 34.7461318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 1.0314 2.0156 free energy = -0.668347453253E+03 energy without entropy= -0.668347453253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 330( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2703898E-04 (-0.4636462E-04) number of electron 559.9999895 magnetization augmentation part 34.7461318 magnetization free energy = -0.668347426214E+03 energy without entropy= -0.668347426214E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8259 2 -38.3768 3 -38.8085 4 -38.8085 5 -37.9481 6 -39.4363 7 -38.5871 8 -38.5871 9 -43.2101 10 -43.2101 11 -43.6365 12 -43.6365 13 -43.7896 14 -43.8460 15 -43.3297 16 -43.3297 17 -98.1052 18 -98.1052 19 -97.7970 20 -97.7970 21 -99.0941 22 -99.0941 23 -98.7231 24 -98.7231 25 -97.1215 26 -96.9169 27 -96.6978 28 -96.6978 29 -98.0850 30 -97.4443 31 -96.4959 32 -96.4959 33 -77.8154 34 -77.8154 35 -77.7043 36 -77.7043 37 -77.7583 38 -77.7583 39 -77.5175 40 -77.5175 41 -77.2802 42 -77.2802 43 -77.2878 44 -77.2878 45 -77.9281 46 -77.9281 47 -77.3573 48 -77.3573 49 -78.9134 50 -79.8882 51 -78.7772 52 -78.7772 53 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-.312E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10414 8.02780 3.71381 0.018017 0.000000 0.016197 4.57185 8.02780 6.40322 -0.025158 0.000000 0.003616 5.40219 13.34638 6.38140 0.011546 -0.004013 -0.014488 5.40219 2.70922 6.38140 0.011546 0.004013 -0.014488 1.47529 0.00000 8.19927 0.012454 0.000000 0.012022 3.00788 0.00000 3.30870 0.010694 0.000000 -0.020241 3.11861 4.75391 4.49270 0.004922 -0.005799 0.010562 3.11861 11.30169 4.49270 0.004922 0.005799 0.010562 8.88819 11.92358 5.29454 0.012295 -0.012437 0.013301 8.88819 4.13202 5.29454 0.012295 0.012437 0.013301 2.02515 3.48037 1.49417 -0.028389 -0.020457 -0.013074 2.02515 12.57523 1.49417 -0.028389 0.020457 -0.013074 1.30423 8.02780 1.34074 0.000112 0.000000 0.015619 6.04935 0.00000 1.44079 0.045191 0.000000 0.005019 6.56188 11.77368 9.24637 0.012437 0.064877 -0.022729 6.56188 4.28192 9.24637 0.012437 -0.064877 -0.022729 8.43840 13.19588 8.12553 -0.045842 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-0.008536 ----------------------------------------------------------------------------------- total drift: 0.036747 0.000000 0.206269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4767190012 eV energy without entropy= -677.4767190012 energy(sigma->0) = -677.47671900 d Force = 0.1418847E-02[-0.792E-05, 0.285E-02] d Energy = 0.1819236E-02-0.400E-03 d Force = 0.1984355E+02[ 0.198E+02, 0.198E+02] d Ewald = 0.1984355E+02-0.399E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4262797E-02 (-0.1268821E+00) number of electron 559.9999894 magnetization augmentation part 34.7511888 magnetization free energy = -0.668351716049E+03 energy without entropy= -0.668351716049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2627987E-02 (-0.3023082E-02) number of electron 559.9999894 magnetization augmentation part 34.7493200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0689 1.0689 free energy = -0.668354344036E+03 energy without entropy= -0.668354344036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1919085E-03 (-0.7676962E-04) number of electron 559.9999894 magnetization augmentation part 34.7498608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 1.0461 1.9116 free energy = -0.668354152128E+03 energy without entropy= -0.668354152128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 331( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2431518E-04 (-0.4337351E-04) number of electron 559.9999894 magnetization augmentation part 34.7498608 magnetization free energy = -0.668354127813E+03 energy without entropy= -0.668354127813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8273 2 -38.3794 3 -38.8101 4 -38.8101 5 -37.9460 6 -39.4403 7 -38.5871 8 -38.5871 9 -43.2086 10 -43.2086 11 -43.6342 12 -43.6342 13 -43.7938 14 -43.8552 15 -43.3327 16 -43.3327 17 -98.1058 18 -98.1058 19 -97.7880 20 -97.7880 21 -99.0862 22 -99.0862 23 -98.7184 24 -98.7184 25 -97.1225 26 -96.9146 27 -96.7003 28 -96.7003 29 -98.0895 30 -97.4499 31 -96.4957 32 -96.4957 33 -77.8067 34 -77.8067 35 -77.7011 36 -77.7011 37 -77.7687 38 -77.7687 39 -77.5073 40 -77.5073 41 -77.2845 42 -77.2845 43 -77.2822 44 -77.2822 45 -77.9343 46 -77.9343 47 -77.3514 48 -77.3514 49 -78.9090 50 -79.8879 51 -78.7764 52 -78.7764 53 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-.651E+02 0.551E-01 -.348E-11 -.453E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10458 8.02780 3.71292 0.019137 0.000000 0.017743 4.57167 8.02780 6.40279 -0.023613 0.000000 0.006340 5.40349 13.34587 6.38059 0.005480 -0.006023 -0.012818 5.40349 2.70973 6.38059 0.005480 0.006023 -0.012818 1.47598 0.00000 8.20007 0.007614 0.000000 0.009401 3.00952 0.00000 3.30729 0.005014 0.000000 -0.018968 3.11996 4.75339 4.49320 -0.000637 -0.002798 0.006631 3.11996 11.30221 4.49320 -0.000637 0.002798 0.006631 8.88796 11.92333 5.29344 0.016290 -0.013652 0.005027 8.88796 4.13227 5.29344 0.016290 0.013652 0.005027 2.02473 3.48002 1.49430 -0.016694 -0.011789 -0.014808 2.02473 12.57558 1.49430 -0.016694 0.011789 -0.014808 1.30437 8.02780 1.33952 0.006391 0.000000 0.020547 6.05146 0.00000 1.43995 0.018584 0.000000 0.010528 6.56256 11.77591 9.24789 -0.017556 0.045959 -0.024742 6.56256 4.27969 9.24789 -0.017556 -0.045959 -0.024742 8.43794 13.19572 8.12490 0.035180 -0.017343 0.021577 8.43794 2.85988 8.12490 0.035180 0.017343 0.021577 3.80473 10.83345 8.17533 -0.002554 0.052518 0.025630 3.80473 5.22215 8.17533 -0.002554 -0.052518 0.025630 0.27529 5.34233 2.20190 0.010725 0.013546 -0.003318 0.27529 10.71327 2.20190 0.010725 -0.013546 -0.003318 5.00151 2.73505 2.20490 0.023853 0.005366 -0.028767 5.00151 13.32055 2.20490 0.023853 -0.005366 -0.028767 1.47967 8.02780 5.36271 0.008884 0.000000 0.004510 7.66154 8.02780 6.83021 -0.007353 0.000000 0.005921 2.27295 14.11050 5.76583 0.008140 0.004294 -0.018125 2.27295 1.94510 5.76583 0.008140 -0.004294 -0.018125 7.08058 0.00000 3.56889 -0.010825 0.000000 -0.006869 0.52528 0.00000 0.51681 0.020013 0.000000 0.024210 5.53019 6.30218 3.58487 0.013014 0.000653 -0.017229 5.53019 9.75342 3.58487 0.013014 -0.000653 -0.017229 4.66363 11.95683 8.80255 0.006577 -0.026804 0.003506 4.66363 4.09877 8.80255 0.006577 0.026804 0.003506 8.41871 11.71278 8.44528 0.007575 0.015889 -0.004304 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0.00000 5.93168 0.024078 0.000000 -0.004803 ----------------------------------------------------------------------------------- total drift: -0.021112 0.000000 0.246831 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4815691992 eV energy without entropy= -677.4815691992 energy(sigma->0) = -677.48156920 d Force = 0.4277863E-02[ 0.239E-02, 0.616E-02] d Energy = 0.4850198E-02-0.572E-03 d Force = 0.9089430E+01[ 0.909E+01, 0.909E+01] d Ewald = 0.9089431E+01-0.992E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004850 1 .order -0.004278 -0.006162 -0.002394 (g-gl).g = 0.139E-01 g.g = 0.172E-01 gl.gl = 0.150E-01 g(Force) = 0.172E-01 g(Stress)= 0.000E+00 ortho =-0.204E-04 gamma = 0.93116 trial = 0.35783 opt step = 0.46224 (harmonic = 0.58517) maximal distance =0.00568473 next E = -677.481933 (d E = -0.00521) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1018861E-02 (-0.1092651E-01) number of electron 559.9999894 magnetization augmentation part 34.7519668 magnetization free energy = -0.668355170989E+03 energy without entropy= -0.668355170989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2267106E-03 (-0.2672349E-03) number of electron 559.9999894 magnetization augmentation part 34.7510590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0986 1.0986 free energy = -0.668355397699E+03 energy without entropy= -0.668355397699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 332( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1468234E-04 (-0.6060590E-05) number of electron 559.9999894 magnetization augmentation part 34.7510590 magnetization free energy = -0.668355383017E+03 energy without entropy= -0.668355383017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8269 2 -38.3796 3 -38.8110 4 -38.8110 5 -37.9455 6 -39.4419 7 -38.5867 8 -38.5867 9 -43.2080 10 -43.2080 11 -43.6330 12 -43.6330 13 -43.7944 14 -43.8582 15 -43.3336 16 -43.3336 17 -98.1059 18 -98.1059 19 -97.7879 20 -97.7879 21 -99.0864 22 -99.0864 23 -98.7196 24 -98.7196 25 -97.1223 26 -96.9136 27 -96.7005 28 -96.7005 29 -98.0909 30 -97.4518 31 -96.4952 32 -96.4952 33 -77.8054 34 -77.8054 35 -77.7025 36 -77.7025 37 -77.7689 38 -77.7689 39 -77.5034 40 -77.5034 41 -77.2829 42 -77.2829 43 -77.2778 44 -77.2778 45 -77.9371 46 -77.9371 47 -77.3506 48 -77.3506 49 -78.9064 50 -79.8854 51 -78.7752 52 -78.7752 53 -77.0433 54 -77.0433 55 -78.5975 56 -78.5975 57 -78.7079 58 -78.7079 59 -78.9844 60 -78.5248 61 -78.5248 62 -78.4904 63 -78.4904 64 -78.6098 65 -78.6098 66 -78.8368 67 -78.8368 68 -78.6529 69 -78.6529 70 -78.1227 71 -78.1227 72 -78.7508 73 -78.7508 74 -78.1290 75 -78.1290 76 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----------------------------------------------------------------------------------- total drift: -0.021246 0.000000 0.250179 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4822825142 eV energy without entropy= -677.4822825142 energy(sigma->0) = -677.48228251 d Force = 0.6313749E-03[ 0.564E-03, 0.699E-03] d Energy = 0.7133150E-03-0.819E-04 d Force = 0.2651211E+01[ 0.265E+01, 0.265E+01] d Ewald = 0.2651211E+01 0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7977779E-03 (-0.4263656E-01) number of electron 559.9999893 magnetization augmentation part 34.7550503 magnetization free energy = -0.668356195477E+03 energy without entropy= -0.668356195477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8542864E-03 (-0.9907664E-03) number of electron 559.9999893 magnetization augmentation part 34.7535915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 1.0831 free energy = -0.668357049764E+03 energy without entropy= -0.668357049764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 333( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6275811E-04 (-0.2614426E-04) number of electron 559.9999893 magnetization augmentation part 34.7535915 magnetization free energy = -0.668356987005E+03 energy without entropy= -0.668356987005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8264 2 -38.3799 3 -38.8128 4 -38.8128 5 -37.9450 6 -39.4446 7 -38.5863 8 -38.5863 9 -43.2071 10 -43.2071 11 -43.6311 12 -43.6311 13 -43.7959 14 -43.8633 15 -43.3359 16 -43.3359 17 -98.1068 18 -98.1068 19 -97.7852 20 -97.7852 21 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-0.06780 0.015758 0.033946 -0.001540 1.71930 14.56893 -0.06780 0.015758 -0.033946 -0.001540 3.25117 1.86173 0.14647 0.020753 0.028996 -0.000818 3.25117 14.19387 0.14647 0.020753 -0.028996 -0.000818 8.03032 1.85144 4.05239 -0.013012 0.016994 -0.021000 8.03032 14.20416 4.05239 -0.013012 -0.016994 -0.021000 7.74112 3.04525 3.08621 -0.034858 -0.004954 -0.025452 7.74112 13.01035 3.08621 -0.034858 0.004954 -0.025452 5.46097 0.00000 5.14364 -0.006393 0.000000 0.007878 4.09008 0.00000 5.93198 0.036412 0.000000 -0.001343 ----------------------------------------------------------------------------------- total drift: -0.032450 0.000000 0.260629 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4828005084 eV energy without entropy= -677.4828005084 energy(sigma->0) = -677.48280051 d Force = 0.4731579E-03[-0.182E-03, 0.113E-02] d Energy = 0.5179942E-03-0.448E-04 d Force = 0.5300948E+01[ 0.530E+01, 0.530E+01] d Ewald = 0.5300948E+01-0.180E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3112785E-02 (-0.1032890E+00) number of electron 559.9999890 magnetization augmentation part 34.7585849 magnetization free energy = -0.668360162548E+03 energy without entropy= -0.668360162548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2031032E-02 (-0.2339489E-02) number of electron 559.9999890 magnetization augmentation part 34.7563385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 0.9655 free energy = -0.668362193580E+03 energy without entropy= -0.668362193580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1084796E-03 (-0.5546230E-04) number of electron 559.9999890 magnetization augmentation part 34.7569450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.0603 1.8716 free energy = -0.668362085100E+03 energy without entropy= -0.668362085100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 334( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1408422E-04 (-0.3909431E-04) number of electron 559.9999890 magnetization augmentation part 34.7569450 magnetization free energy = -0.668362071016E+03 energy without entropy= -0.668362071016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8282 2 -38.3792 3 -38.8126 4 -38.8126 5 -37.9442 6 -39.4438 7 -38.5846 8 -38.5846 9 -43.2055 10 -43.2055 11 -43.6286 12 -43.6286 13 -43.7985 14 -43.8734 15 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2.00000 271 -4.0796 2.00000 272 -4.0126 2.00000 273 -3.9987 2.00000 274 -3.9664 2.00000 275 -3.8187 2.00000 276 -3.8065 2.00000 277 -3.6961 2.00000 278 -3.6527 2.00000 279 -3.5977 2.00000 280 -3.4690 2.00000 281 0.4498 0.00000 282 0.9797 0.00000 283 1.1507 0.00000 284 1.5321 0.00000 285 1.5855 0.00000 286 1.7718 0.00000 287 1.9478 0.00000 288 2.0856 0.00000 289 2.2775 0.00000 290 2.3993 0.00000 291 2.4162 0.00000 292 2.5657 0.00000 293 2.6603 0.00000 294 2.7463 0.00000 295 2.8506 0.00000 296 2.9625 0.00000 297 3.0210 0.00000 298 3.0731 0.00000 299 3.1147 0.00000 300 3.1214 0.00000 301 3.1297 0.00000 302 3.1508 0.00000 303 3.1884 0.00000 304 3.2779 0.00000 305 3.3120 0.00000 306 3.3480 0.00000 307 3.4113 0.00000 308 3.4398 0.00000 309 3.4534 0.00000 310 3.5318 0.00000 311 3.5612 0.00000 312 3.5684 0.00000 313 3.6187 0.00000 314 3.6699 0.00000 315 3.6838 0.00000 316 3.7297 0.00000 317 3.7370 0.00000 318 3.7459 0.00000 319 3.7920 0.00000 320 3.8126 0.00000 321 3.8889 0.00000 322 3.8913 0.00000 323 3.9253 0.00000 324 3.9357 0.00000 325 3.9819 0.00000 326 4.0425 0.00000 327 4.0638 0.00000 328 4.0770 0.00000 329 4.0819 0.00000 330 4.1119 0.00000 331 4.1264 0.00000 332 4.1362 0.00000 333 4.1993 0.00000 334 4.2213 0.00000 335 4.2865 0.00000 336 4.2977 0.00000 337 4.3230 0.00000 338 4.3249 0.00000 339 4.3378 0.00000 340 4.3643 0.00000 341 4.3689 0.00000 342 4.4102 0.00000 343 4.4421 0.00000 344 4.4675 0.00000 345 4.4775 0.00000 346 4.5029 0.00000 347 4.5419 0.00000 348 4.5975 0.00000 349 4.5998 0.00000 350 4.6429 0.00000 351 4.6628 0.00000 352 4.6629 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1688 2.00000 2 -31.5534 2.00000 3 -31.5399 2.00000 4 -31.5391 2.00000 5 -31.3414 2.00000 6 -31.3414 2.00000 7 -31.1052 2.00000 8 -30.6712 2.00000 9 -27.5573 2.00000 10 -27.5483 2.00000 11 -27.0770 2.00000 12 -27.0698 2.00000 13 -26.5072 2.00000 14 -26.5071 2.00000 15 -26.1459 2.00000 16 -26.1451 2.00000 17 -24.4413 2.00000 18 -24.4411 2.00000 19 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0.009692 1.78249 10.72146 2.29355 0.056353 0.011266 0.009692 9.48923 6.63875 1.56703 -0.008662 0.059324 -0.041918 9.48923 9.41685 1.56703 -0.008662 -0.059324 -0.041918 4.70940 1.44273 1.40026 0.025450 -0.030609 0.005832 4.70940 14.61287 1.40026 0.025450 0.030609 0.005832 6.38589 3.13120 1.95655 0.021657 0.004731 -0.001874 6.38589 12.92440 1.95655 0.021657 -0.004731 -0.001874 9.26691 5.28841 3.54875 -0.000704 -0.001983 -0.003984 9.26691 10.76719 3.54875 -0.000704 0.001983 -0.003984 4.69471 2.45793 3.61845 0.004986 -0.041941 0.069043 4.69471 13.59767 3.61845 0.004986 0.041941 0.069043 7.27912 0.00000 -0.08570 -0.015382 0.000000 -0.028123 5.30893 0.00000 10.39430 -0.016579 0.000000 -0.011803 1.39144 2.37253 3.04225 0.013781 -0.015808 0.038962 1.39144 13.68307 3.04225 0.013781 0.015808 0.038962 4.57842 6.53852 0.54391 0.012025 -0.036241 -0.008953 4.57842 9.51708 0.54391 0.012025 0.036241 -0.008953 2.36708 2.25529 -0.05185 -0.027074 -0.043248 0.014090 2.36708 13.80031 -0.05185 -0.027074 0.043248 0.014090 8.35273 2.75696 3.82218 -0.001211 0.015258 0.011474 8.35273 13.29864 3.82218 -0.001211 -0.015258 0.011474 5.06517 0.00000 6.04357 -0.014240 0.000000 0.004684 -0.36203 8.02780 10.03148 -0.020337 0.000000 0.007253 -1.26936 8.02780 8.72605 -0.020099 0.000000 0.027068 3.34045 8.02780 -0.13829 0.017361 0.000000 0.010957 2.19796 8.02780 -1.26695 0.012532 0.000000 -0.026894 6.62643 10.56041 4.96512 -0.002437 -0.005590 -0.001528 6.62643 5.49519 4.96512 -0.002437 0.005590 -0.001528 7.36445 10.08112 6.27441 -0.001963 -0.006764 0.013828 7.36445 5.97448 6.27441 -0.001963 0.006764 0.013828 3.51045 13.40788 9.39701 0.022544 -0.028408 -0.010499 3.51045 2.64772 9.39701 0.022544 0.028408 -0.010499 1.98202 13.51925 9.38093 -0.030178 -0.031676 -0.009170 1.98202 2.53635 9.38093 -0.030178 0.031676 -0.009170 7.17537 9.31641 10.00304 -0.055768 0.005821 -0.006453 7.17537 6.73919 10.00304 -0.055768 -0.005821 -0.006453 5.57563 9.61072 9.71514 0.046170 0.005368 0.025137 5.57563 6.44488 9.71514 0.046170 -0.005368 0.025137 0.91291 9.98301 6.00848 -0.013288 0.006942 -0.022615 0.91291 6.07259 6.00848 -0.013288 -0.006942 -0.022615 1.32321 11.14921 7.01171 -0.015492 0.002250 -0.004988 1.32321 4.90639 7.01171 -0.015492 -0.002250 -0.004988 2.43269 8.02780 3.66835 -0.013382 0.000000 -0.004699 3.67784 8.02780 2.64452 -0.022109 0.000000 -0.003294 8.28929 0.00000 0.03864 0.014711 0.000000 0.018456 7.09245 0.00000 -1.03618 -0.009324 0.000000 0.006832 5.82808 0.00000 9.57113 -0.007881 0.000000 0.021057 4.37405 0.00000 10.11731 0.017935 0.000000 0.017060 1.73996 2.24941 4.00460 -0.005644 0.027245 -0.020329 1.73996 13.80619 4.00460 -0.005644 -0.027245 -0.020329 0.40315 2.41643 3.13966 -0.000424 -0.021572 -0.004871 0.40315 13.63917 3.13966 -0.000424 0.021572 -0.004871 4.34763 5.59552 0.65826 0.005048 0.018759 -0.011070 4.34763 10.46008 0.65826 0.005048 -0.018759 -0.011070 5.12946 6.68410 1.34379 0.026376 0.006943 0.000869 5.12946 9.37150 1.34379 0.026376 -0.006943 0.000869 1.71896 1.48676 -0.06785 0.021930 0.032437 0.000680 1.71896 14.56884 -0.06785 0.021930 -0.032437 0.000680 3.25184 1.86339 0.14594 0.001338 0.028700 -0.004391 3.25184 14.19221 0.14594 0.001338 -0.028700 -0.004391 8.02974 1.85213 4.05136 -0.015712 0.001352 -0.013201 8.02974 14.20347 4.05136 -0.015712 -0.001352 -0.013201 7.73897 3.04547 3.08588 -0.017732 -0.006748 -0.012344 7.73897 13.01013 3.08588 -0.017732 0.006748 -0.012344 5.46111 0.00000 5.14459 -0.000690 0.000000 -0.003524 4.09080 0.00000 5.93227 0.013056 0.000000 -0.002507 ----------------------------------------------------------------------------------- total drift: 0.035363 0.000000 0.243083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4862123262 eV energy without entropy= -677.4862123262 energy(sigma->0) = -677.48621233 d Force = 0.3093755E-02[ 0.213E-02, 0.405E-02] d Energy = 0.3411818E-02-0.318E-03 d Force = 0.1090027E+02[ 0.109E+02, 0.109E+02] d Ewald = 0.1090028E+02-0.270E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003412 1 .order -0.003094 -0.004053 -0.002134 (g-gl).g = 0.206E-01 g.g = 0.166E-01 gl.gl = 0.172E-01 g(Force) = 0.166E-01 g(Stress)= 0.000E+00 ortho =-0.872E-03 gamma = 1.19617 trial = 0.26096 opt step = 0.55128 (harmonic = 0.55128) maximal distance =0.00891426 next E = -677.487082 (d E = -0.00428) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1226815E-02 (-0.1292675E+00) number of electron 559.9999887 magnetization augmentation part 34.7620933 magnetization free energy = -0.668363311915E+03 energy without entropy= -0.668363311915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2644239E-02 (-0.3050911E-02) number of electron 559.9999887 magnetization augmentation part 34.7596696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9496 0.9496 free energy = -0.668365956154E+03 energy without entropy= -0.668365956154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1513816E-03 (-0.6988088E-04) number of electron 559.9999887 magnetization augmentation part 34.7604767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4537 1.0566 1.8509 free energy = -0.668365804772E+03 energy without entropy= -0.668365804772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 335( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2203081E-04 (-0.5525746E-04) number of electron 559.9999887 magnetization augmentation part 34.7604767 magnetization free energy = -0.668365782741E+03 energy without entropy= -0.668365782741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8312 2 -38.3779 3 -38.8102 4 -38.8102 5 -37.9435 6 -39.4404 7 -38.5827 8 -38.5827 9 -43.2044 10 -43.2044 11 -43.6272 12 -43.6272 13 -43.8017 14 -43.8834 15 -43.3436 16 -43.3436 17 -98.1081 18 -98.1081 19 -97.7720 20 -97.7720 21 -99.0719 22 -99.0719 23 -98.7120 24 -98.7120 25 -97.1248 26 -96.9067 27 -96.6998 28 -96.6998 29 -98.0964 30 -97.4567 31 -96.4920 32 -96.4920 33 -77.7970 34 -77.7970 35 -77.7067 36 -77.7067 37 -77.7691 38 -77.7691 39 -77.5140 40 -77.5140 41 -77.2743 42 -77.2743 43 -77.2690 44 -77.2690 45 -77.9360 46 -77.9360 47 -77.3344 48 -77.3344 49 -78.9016 50 -79.8820 51 -78.7734 52 -78.7734 53 -77.0405 54 -77.0405 55 -78.5843 56 -78.5843 57 -78.7108 58 -78.7108 59 -78.9745 60 -78.5121 61 -78.5121 62 -78.4755 63 -78.4755 64 -78.6020 65 -78.6020 66 -78.8313 67 -78.8313 68 -78.6580 69 -78.6580 70 -78.1334 71 -78.1334 72 -78.7455 73 -78.7455 74 -78.1165 75 -78.1165 76 -79.9220 77 -76.8093 78 -79.2219 79 -79.2219 80 -77.7459 81 -77.7459 82 -79.4131 83 -79.4131 84 -79.4976 85 -79.4976 86 -78.5918 87 -42.8171 88 -41.8591 89 -42.5731 90 -43.9367 91 -41.6709 92 -41.6709 93 -42.1663 94 -42.1663 95 -40.8497 96 -40.8497 97 -40.9245 98 -40.9245 99 -41.8681 100 -41.8681 101 -41.5337 102 -41.5337 103 -42.1097 104 -42.1097 105 -41.4959 106 -41.4959 107 -42.0471 108 -42.6113 109 -42.4635 110 -43.9984 111 -40.9031 112 -40.7829 113 -41.9319 114 -41.9319 115 -42.6361 116 -42.6361 117 -41.6874 118 -41.6874 119 -41.4979 120 -41.4979 121 -42.4147 122 -42.4147 123 -42.9699 124 -42.9699 125 -42.8610 126 -42.8610 127 -42.4116 128 -42.4116 129 -42.4461 130 -42.4135 E-fermi : -3.1889 XC(G=0): -4.2180 alpha+bet : -3.3226 Fermi energy: -3.1888830072 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1653 2.00000 2 -31.5563 2.00000 3 -31.5375 2.00000 4 -31.5368 2.00000 5 -31.3395 2.00000 6 -31.3394 2.00000 7 -31.1037 2.00000 8 -30.6706 2.00000 9 -27.5641 2.00000 10 -27.5551 2.00000 11 -27.0850 2.00000 12 -27.0779 2.00000 13 -26.5100 2.00000 14 -26.5098 2.00000 15 -26.1496 2.00000 16 -26.1488 2.00000 17 -24.4506 2.00000 18 -24.4380 2.00000 19 -24.1649 2.00000 20 -24.1608 2.00000 21 -24.0410 2.00000 22 -24.0275 2.00000 23 -23.7173 2.00000 24 -23.7160 2.00000 25 -23.5978 2.00000 26 -23.5708 2.00000 27 -23.5210 2.00000 28 -23.5029 2.00000 29 -23.4313 2.00000 30 -23.3913 2.00000 31 -23.3385 2.00000 32 -23.3282 2.00000 33 -23.3042 2.00000 34 -23.2412 2.00000 35 -23.2392 2.00000 36 -23.1117 2.00000 37 -23.0521 2.00000 38 -23.0516 2.00000 39 -22.9989 2.00000 40 -22.9949 2.00000 41 -22.9935 2.00000 42 -22.8762 2.00000 43 -22.8605 2.00000 44 -22.8455 2.00000 45 -22.7820 2.00000 46 -22.5311 2.00000 47 -22.5296 2.00000 48 -22.4800 2.00000 49 -22.4100 2.00000 50 -22.4003 2.00000 51 -22.3998 2.00000 52 -22.0369 2.00000 53 -22.0363 2.00000 54 -22.0028 2.00000 55 -22.0007 2.00000 56 -21.9937 2.00000 57 -21.9887 2.00000 58 -21.9030 2.00000 59 -21.8925 2.00000 60 -21.6975 2.00000 61 -21.6916 2.00000 62 -21.4877 2.00000 63 -17.7441 2.00000 64 -17.1244 2.00000 65 -16.7589 2.00000 66 -16.5523 2.00000 67 -16.4504 2.00000 68 -16.3778 2.00000 69 -16.2771 2.00000 70 -16.1146 2.00000 71 -15.7035 2.00000 72 -15.6413 2.00000 73 -15.6195 2.00000 74 -15.1091 2.00000 75 -15.1072 2.00000 76 -15.0766 2.00000 77 -15.0734 2.00000 78 -15.0687 2.00000 79 -15.0616 2.00000 80 -15.0540 2.00000 81 -15.0213 2.00000 82 -15.0138 2.00000 83 -14.9379 2.00000 84 -14.9369 2.00000 85 -14.8671 2.00000 86 -14.8643 2.00000 87 -14.7728 2.00000 88 -14.7711 2.00000 89 -14.6233 2.00000 90 -14.6020 2.00000 91 -14.5826 2.00000 92 -14.2320 2.00000 93 -14.1864 2.00000 94 -14.1734 2.00000 95 -13.2665 2.00000 96 -13.0607 2.00000 97 -12.9986 2.00000 98 -12.8000 2.00000 99 -12.4701 2.00000 100 -12.4042 2.00000 101 -12.2049 2.00000 102 -12.1877 2.00000 103 -12.0720 2.00000 104 -12.0086 2.00000 105 -11.8512 2.00000 106 -11.7360 2.00000 107 -11.7023 2.00000 108 -11.6675 2.00000 109 -11.6134 2.00000 110 -11.5885 2.00000 111 -11.5606 2.00000 112 -11.5171 2.00000 113 -11.2581 2.00000 114 -11.2367 2.00000 115 -11.1256 2.00000 116 -11.0919 2.00000 117 -11.0375 2.00000 118 -10.9960 2.00000 119 -10.9867 2.00000 120 -10.9436 2.00000 121 -10.8205 2.00000 122 -10.7395 2.00000 123 -10.5684 2.00000 124 -10.5679 2.00000 125 -10.4614 2.00000 126 -10.4141 2.00000 127 -10.3066 2.00000 128 -10.2220 2.00000 129 -10.0627 2.00000 130 -10.0438 2.00000 131 -9.9659 2.00000 132 -9.9258 2.00000 133 -9.8787 2.00000 134 -9.8676 2.00000 135 -9.7983 2.00000 136 -9.7905 2.00000 137 -9.7650 2.00000 138 -9.7476 2.00000 139 -9.7271 2.00000 140 -9.7173 2.00000 141 -9.6922 2.00000 142 -9.5584 2.00000 143 -9.5047 2.00000 144 -9.4487 2.00000 145 -9.4391 2.00000 146 -9.3532 2.00000 147 -9.1806 2.00000 148 -9.1704 2.00000 149 -9.1090 2.00000 150 -9.0672 2.00000 151 -9.0430 2.00000 152 -9.0055 2.00000 153 -8.9545 2.00000 154 -8.8841 2.00000 155 -8.8535 2.00000 156 -8.8478 2.00000 157 -8.8221 2.00000 158 -8.7258 2.00000 159 -8.6736 2.00000 160 -8.4611 2.00000 161 -8.4493 2.00000 162 -8.3992 2.00000 163 -8.0504 2.00000 164 -8.0285 2.00000 165 -7.9867 2.00000 166 -7.7256 2.00000 167 -7.6070 2.00000 168 -7.6028 2.00000 169 -7.5068 2.00000 170 -7.5006 2.00000 171 -7.4434 2.00000 172 -7.3642 2.00000 173 -7.2931 2.00000 174 -7.2743 2.00000 175 -7.1987 2.00000 176 -7.1910 2.00000 177 -7.1158 2.00000 178 -7.1127 2.00000 179 -7.1082 2.00000 180 -7.0829 2.00000 181 -7.0449 2.00000 182 -7.0042 2.00000 183 -6.9876 2.00000 184 -6.9016 2.00000 185 -6.8263 2.00000 186 -6.7651 2.00000 187 -6.7552 2.00000 188 -6.7309 2.00000 189 -6.7245 2.00000 190 -6.6608 2.00000 191 -6.6405 2.00000 192 -6.5690 2.00000 193 -6.4980 2.00000 194 -6.4974 2.00000 195 -6.4925 2.00000 196 -6.4702 2.00000 197 -6.4554 2.00000 198 -6.3939 2.00000 199 -6.3874 2.00000 200 -6.3767 2.00000 201 -6.2976 2.00000 202 -6.2956 2.00000 203 -6.2623 2.00000 204 -6.2413 2.00000 205 -6.2076 2.00000 206 -6.1965 2.00000 207 -6.1126 2.00000 208 -6.0701 2.00000 209 -6.0545 2.00000 210 -6.0519 2.00000 211 -6.0052 2.00000 212 -5.9787 2.00000 213 -5.9411 2.00000 214 -5.9386 2.00000 215 -5.8249 2.00000 216 -5.7890 2.00000 217 -5.7878 2.00000 218 -5.7516 2.00000 219 -5.7341 2.00000 220 -5.6702 2.00000 221 -5.6659 2.00000 222 -5.6426 2.00000 223 -5.6001 2.00000 224 -5.5601 2.00000 225 -5.5364 2.00000 226 -5.5119 2.00000 227 -5.4731 2.00000 228 -5.4034 2.00000 229 -5.3765 2.00000 230 -5.3474 2.00000 231 -5.3441 2.00000 232 -5.3323 2.00000 233 -5.2559 2.00000 234 -5.1679 2.00000 235 -5.1592 2.00000 236 -5.1250 2.00000 237 -5.1140 2.00000 238 -5.0660 2.00000 239 -5.0286 2.00000 240 -5.0286 2.00000 241 -5.0247 2.00000 242 -4.9871 2.00000 243 -4.8773 2.00000 244 -4.8691 2.00000 245 -4.8355 2.00000 246 -4.8079 2.00000 247 -4.7909 2.00000 248 -4.7456 2.00000 249 -4.7416 2.00000 250 -4.7250 2.00000 251 -4.7213 2.00000 252 -4.6621 2.00000 253 -4.6383 2.00000 254 -4.6142 2.00000 255 -4.5893 2.00000 256 -4.4580 2.00000 257 -4.4564 2.00000 258 -4.4500 2.00000 259 -4.3761 2.00000 260 -4.3179 2.00000 261 -4.3085 2.00000 262 -4.2912 2.00000 263 -4.2634 2.00000 264 -4.2283 2.00000 265 -4.2194 2.00000 266 -4.1658 2.00000 267 -4.1529 2.00000 268 -4.1247 2.00000 269 -4.1216 2.00000 270 -4.0886 2.00000 271 -4.0754 2.00000 272 -4.0081 2.00000 273 -3.9949 2.00000 274 -3.9622 2.00000 275 -3.8169 2.00000 276 -3.8042 2.00000 277 -3.6954 2.00000 278 -3.6468 2.00000 279 -3.5921 2.00000 280 -3.4708 2.00000 281 0.4493 0.00000 282 0.9793 0.00000 283 1.1511 0.00000 284 1.5333 0.00000 285 1.5862 0.00000 286 1.7711 0.00000 287 1.9493 0.00000 288 2.0850 0.00000 289 2.2788 0.00000 290 2.4017 0.00000 291 2.4158 0.00000 292 2.5660 0.00000 293 2.6627 0.00000 294 2.7487 0.00000 295 2.8559 0.00000 296 2.9605 0.00000 297 3.0233 0.00000 298 3.0786 0.00000 299 3.1156 0.00000 300 3.1231 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13.65728 8.62089 -0.032092 0.007111 -0.000783 7.07740 2.39832 8.62089 -0.032092 -0.007111 -0.000783 9.52925 13.90085 8.76204 0.050422 0.016854 0.038347 9.52925 2.15475 8.76204 0.050422 -0.016854 0.038347 4.14099 9.56769 8.86325 0.007876 -0.005407 -0.039103 4.14099 6.48791 8.86325 0.007876 0.005407 -0.039103 2.39092 11.20349 8.31572 -0.116339 0.023996 -0.006992 2.39092 4.85211 8.31572 -0.116339 -0.023996 -0.006992 8.46888 13.36536 6.62744 -0.002935 -0.028894 0.018505 8.46888 2.69024 6.62744 -0.002935 0.028894 0.018505 4.21746 10.76755 6.74379 0.011356 -0.043987 0.012262 4.21746 5.28805 6.74379 0.011356 0.043987 0.012262 -1.29139 8.02780 9.72931 -0.026570 0.000000 0.034843 2.36075 8.02780 -0.31381 0.007814 0.000000 0.013297 7.22494 10.88812 5.71350 -0.002930 -0.000725 -0.029608 7.22494 5.16748 5.71350 -0.002930 0.000725 -0.029608 2.78634 14.05438 9.52753 -0.016860 -0.000554 -0.000636 2.78634 2.00122 9.52753 -0.016860 0.000554 -0.000636 6.44490 9.99601 10.06149 0.021847 0.005611 0.052536 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0.064552 4.69515 13.59736 3.61787 0.008982 0.044983 0.064552 7.28092 0.00000 -0.08616 -0.039595 0.000000 -0.010752 5.30860 0.00000 10.39531 -0.006376 0.000000 -0.002087 1.39144 2.37220 3.04110 0.007303 -0.025240 0.057416 1.39144 13.68340 3.04110 0.007303 0.025240 0.057416 4.58074 6.53861 0.54304 -0.001596 -0.027572 0.000816 4.58074 9.51699 0.54304 -0.001596 0.027572 0.000816 2.36652 2.25555 -0.05192 -0.004230 -0.043093 0.016939 2.36652 13.80005 -0.05192 -0.004230 0.043093 0.016939 8.35227 2.75719 3.82113 -0.010849 0.042913 -0.015987 8.35227 13.29841 3.82113 -0.010849 -0.042913 -0.015987 5.06536 0.00000 6.04426 0.012914 0.000000 0.008237 -0.36629 8.02780 10.03140 -0.021706 0.000000 0.014296 -1.27254 8.02780 8.72704 -0.029727 0.000000 0.011611 3.34323 8.02780 -0.13813 0.018583 0.000000 0.013766 2.20093 8.02780 -1.26712 0.014826 0.000000 -0.014731 6.62716 10.55846 4.96551 -0.003730 -0.001017 -0.004316 6.62716 5.49714 4.96551 -0.003730 0.001017 -0.004316 7.36545 10.08083 6.27457 0.000563 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0.002697 0.000000 0.010671 1.73993 2.24947 4.00380 -0.005053 0.026086 -0.026547 1.73993 13.80613 4.00380 -0.005053 -0.026086 -0.026547 0.40294 2.41429 3.13867 0.006896 -0.017750 -0.008900 0.40294 13.64131 3.13867 0.006896 0.017750 -0.008900 4.34833 5.59633 0.65853 -0.001200 0.007683 -0.016193 4.34833 10.45927 0.65853 -0.001200 -0.007683 -0.016193 5.13120 6.68298 1.34322 0.036072 0.016899 0.011053 5.13120 9.37262 1.34322 0.036072 -0.016899 0.011053 1.71859 1.48687 -0.06791 0.029139 0.030454 0.002936 1.71859 14.56873 -0.06791 0.029139 -0.030454 0.002936 3.25258 1.86524 0.14536 -0.019638 0.027956 -0.008613 3.25258 14.19036 0.14536 -0.019638 -0.027956 -0.008613 8.02909 1.85290 4.05022 -0.018312 -0.017004 -0.004492 8.02909 14.20270 4.05022 -0.018312 0.017004 -0.004492 7.73658 3.04571 3.08551 0.002803 -0.009309 0.002523 7.73658 13.00989 3.08551 0.002803 0.009309 0.002523 5.46127 0.00000 5.14565 0.006024 0.000000 -0.016720 4.09159 0.00000 5.93258 -0.011972 0.000000 -0.004154 ----------------------------------------------------------------------------------- total drift: -0.003153 0.000000 0.256057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4880576071 eV energy without entropy= -677.4880576071 energy(sigma->0) = -677.48805761 d Force = 0.1235602E-02[ 0.965E-04, 0.237E-02] d Energy = 0.1845281E-02-0.610E-03 d Force = 0.1213022E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1213022E+02-0.782E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2696914E-02 (-0.8350046E-01) number of electron 559.9999886 magnetization augmentation part 34.7563960 magnetization free energy = -0.668368501686E+03 energy without entropy= -0.668368501686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1762324E-02 (-0.2180620E-02) number of electron 559.9999886 magnetization augmentation part 34.7587207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.0293 free energy = -0.668370264009E+03 energy without entropy= -0.668370264009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1658513E-03 (-0.6341322E-04) number of electron 559.9999886 magnetization augmentation part 34.7570786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 1.0129 1.8154 free energy = -0.668370098158E+03 energy without entropy= -0.668370098158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 336( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1312725E-04 (-0.4164138E-04) number of electron 559.9999886 magnetization augmentation part 34.7570786 magnetization free energy = -0.668370085031E+03 energy without entropy= -0.668370085031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8341 2 -38.3788 3 -38.8085 4 -38.8085 5 -37.9393 6 -39.4367 7 -38.5845 8 -38.5845 9 -43.2039 10 -43.2039 11 -43.6327 12 -43.6327 13 -43.7995 14 -43.8841 15 -43.3447 16 -43.3447 17 -98.1076 18 -98.1076 19 -97.7764 20 -97.7764 21 -99.0793 22 -99.0793 23 -98.7174 24 -98.7174 25 -97.1293 26 -96.9080 27 -96.6945 28 -96.6945 29 -98.0952 30 -97.4568 31 -96.4926 32 -96.4926 33 -77.8022 34 -77.8022 35 -77.7131 36 -77.7131 37 -77.7608 38 -77.7608 39 -77.5077 40 -77.5077 41 -77.2715 42 -77.2715 43 -77.2593 44 -77.2593 45 -77.9383 46 -77.9383 47 -77.3412 48 -77.3412 49 -78.8966 50 -79.8781 51 -78.7731 52 -78.7731 53 -77.0386 54 -77.0386 55 -78.5861 56 -78.5861 57 -78.7122 58 -78.7122 59 -78.9750 60 -78.5329 61 -78.5329 62 -78.4756 63 -78.4756 64 -78.6060 65 -78.6060 66 -78.8287 67 -78.8287 68 -78.6604 69 -78.6604 70 -78.1240 71 -78.1240 72 -78.7549 73 -78.7549 74 -78.1101 75 -78.1101 76 -79.9191 77 -76.8088 78 -79.2254 79 -79.2254 80 -77.7479 81 -77.7479 82 -79.4214 83 -79.4214 84 -79.4926 85 -79.4926 86 -78.5876 87 -42.8130 88 -41.8549 89 -42.5690 90 -43.9272 91 -41.6739 92 -41.6739 93 -42.1612 94 -42.1612 95 -40.8392 96 -40.8392 97 -40.9160 98 -40.9160 99 -41.8752 100 -41.8752 101 -41.5358 102 -41.5358 103 -42.1103 104 -42.1103 105 -41.4993 106 -41.4993 107 -42.0438 108 -42.6206 109 -42.4533 110 -44.0012 111 -40.9057 112 -40.7878 113 -41.9427 114 -41.9427 115 -42.6375 116 -42.6375 117 -41.6985 118 -41.6985 119 -41.4940 120 -41.4940 121 -42.4333 122 -42.4333 123 -42.9814 124 -42.9814 125 -42.8508 126 -42.8508 127 -42.4058 128 -42.4058 129 -42.4420 130 -42.4087 E-fermi : -3.1887 XC(G=0): -4.2189 alpha+bet : -3.3226 Fermi energy: -3.1887159256 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1617 2.00000 2 -31.5591 2.00000 3 -31.5359 2.00000 4 -31.5351 2.00000 5 -31.3413 2.00000 6 -31.3412 2.00000 7 -31.1046 2.00000 8 -30.6665 2.00000 9 -27.5558 2.00000 10 -27.5469 2.00000 11 -27.0793 2.00000 12 -27.0722 2.00000 13 -26.5067 2.00000 14 -26.5065 2.00000 15 -26.1448 2.00000 16 -26.1441 2.00000 17 -24.4467 2.00000 18 -24.4314 2.00000 19 -24.1604 2.00000 20 -24.1563 2.00000 21 -24.0534 2.00000 22 -24.0399 2.00000 23 -23.7207 2.00000 24 -23.7199 2.00000 25 -23.5956 2.00000 26 -23.5727 2.00000 27 -23.5164 2.00000 28 -23.5024 2.00000 29 -23.4313 2.00000 30 -23.3870 2.00000 31 -23.3384 2.00000 32 -23.3274 2.00000 33 -23.3000 2.00000 34 -23.2434 2.00000 35 -23.2414 2.00000 36 -23.1169 2.00000 37 -23.0559 2.00000 38 -23.0549 2.00000 39 -23.0020 2.00000 40 -22.9924 2.00000 41 -22.9911 2.00000 42 -22.8721 2.00000 43 -22.8521 2.00000 44 -22.8357 2.00000 45 -22.7780 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144 -9.4487 2.00000 145 -9.4392 2.00000 146 -9.3568 2.00000 147 -9.1797 2.00000 148 -9.1703 2.00000 149 -9.1088 2.00000 150 -9.0675 2.00000 151 -9.0419 2.00000 152 -9.0057 2.00000 153 -8.9535 2.00000 154 -8.8854 2.00000 155 -8.8516 2.00000 156 -8.8484 2.00000 157 -8.8219 2.00000 158 -8.7264 2.00000 159 -8.6740 2.00000 160 -8.4619 2.00000 161 -8.4511 2.00000 162 -8.4003 2.00000 163 -8.0535 2.00000 164 -8.0261 2.00000 165 -7.9844 2.00000 166 -7.7262 2.00000 167 -7.6075 2.00000 168 -7.6040 2.00000 169 -7.5075 2.00000 170 -7.4981 2.00000 171 -7.4448 2.00000 172 -7.3642 2.00000 173 -7.2947 2.00000 174 -7.2770 2.00000 175 -7.1978 2.00000 176 -7.1902 2.00000 177 -7.1154 2.00000 178 -7.1124 2.00000 179 -7.1063 2.00000 180 -7.0824 2.00000 181 -7.0448 2.00000 182 -7.0028 2.00000 183 -6.9852 2.00000 184 -6.9015 2.00000 185 -6.8229 2.00000 186 -6.7655 2.00000 187 -6.7571 2.00000 188 -6.7311 2.00000 189 -6.7253 2.00000 190 -6.6609 2.00000 191 -6.6408 2.00000 192 -6.5686 2.00000 193 -6.4997 2.00000 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-.206E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10697 8.02780 3.71082 0.010864 0.000000 0.017656 4.56994 8.02780 6.40194 -0.018482 0.000000 0.021678 5.40800 13.34380 6.37722 0.002342 -0.001795 -0.015282 5.40800 2.71180 6.37722 0.002342 0.001795 -0.015282 1.47850 0.00000 8.20306 0.001763 0.000000 0.000077 3.01510 0.00000 3.30157 -0.008666 0.000000 -0.004600 3.12425 4.75157 4.49490 -0.006601 -0.000781 0.001933 3.12425 11.30403 4.49490 -0.006601 0.000781 0.001933 8.88799 11.92178 5.28957 0.004441 -0.002116 -0.005209 8.88799 4.13382 5.28957 0.004441 0.002116 -0.005209 2.02306 3.47900 1.49400 -0.012474 0.017204 -0.010480 2.02306 12.57660 1.49400 -0.012474 -0.017204 -0.010480 1.30552 8.02780 1.33716 0.027047 0.000000 0.028595 6.05791 0.00000 1.43789 -0.041990 0.000000 0.023321 6.56238 11.78489 9.25182 -0.047458 0.002767 -0.011364 6.56238 4.27071 9.25182 -0.047458 -0.002767 -0.011364 8.43996 13.19403 8.12423 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0.000000 -0.002614 ----------------------------------------------------------------------------------- total drift: -0.033777 0.000000 0.249942 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4919946573 eV energy without entropy= -677.4919946573 energy(sigma->0) = -677.49199466 d Force = 0.3631848E-02[ 0.225E-02, 0.501E-02] d Energy = 0.3937050E-02-0.305E-03 d Force = 0.1840130E+02[ 0.184E+02, 0.184E+02] d Ewald = 0.1840130E+02-0.515E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003937 1 .order -0.003632 -0.005010 -0.002253 (g-gl).g = 0.106E-01 g.g = 0.155E-01 gl.gl = 0.166E-01 g(Force) = 0.155E-01 g(Stress)= 0.000E+00 ortho = 0.333E-03 gamma = 0.63807 trial = 0.31902 opt step = 0.57980 (harmonic = 0.57980) maximal distance =0.00738417 next E = -677.492610 (d E = -0.00455) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3882211E-03 (-0.5587758E-01) number of electron 559.9999885 magnetization augmentation part 34.7527341 magnetization free energy = -0.668370486379E+03 energy without entropy= -0.668370486379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1197575E-02 (-0.1467134E-02) number of electron 559.9999885 magnetization augmentation part 34.7550315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 1.0465 free energy = -0.668371683954E+03 energy without entropy= -0.668371683954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1210560E-03 (-0.4315889E-04) number of electron 559.9999885 magnetization augmentation part 34.7535916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 0.9949 1.8705 free energy = -0.668371562898E+03 energy without entropy= -0.668371562898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 337( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9215575E-05 (-0.2797033E-04) number of electron 559.9999885 magnetization augmentation part 34.7535916 magnetization free energy = -0.668371553682E+03 energy without entropy= -0.668371553682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8375 2 -38.3810 3 -38.8074 4 -38.8074 5 -37.9341 6 -39.4338 7 -38.5875 8 -38.5875 9 -43.2037 10 -43.2037 11 -43.6394 12 -43.6394 13 -43.7982 14 -43.8840 15 -43.3453 16 -43.3453 17 -98.1060 18 -98.1060 19 -97.7778 20 -97.7778 21 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-42.1113 105 -41.5027 106 -41.5027 107 -42.0422 108 -42.6295 109 -42.4439 110 -44.0022 111 -40.9068 112 -40.7905 113 -41.9520 114 -41.9520 115 -42.6393 116 -42.6393 117 -41.7090 118 -41.7090 119 -41.4919 120 -41.4919 121 -42.4501 122 -42.4501 123 -42.9922 124 -42.9922 125 -42.8420 126 -42.8420 127 -42.4009 128 -42.4009 129 -42.4381 130 -42.4043 E-fermi : -3.1890 XC(G=0): -4.2206 alpha+bet : -3.3226 Fermi energy: -3.1889506693 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1589 2.00000 2 -31.5625 2.00000 3 -31.5348 2.00000 4 -31.5340 2.00000 5 -31.3442 2.00000 6 -31.3442 2.00000 7 -31.1067 2.00000 8 -30.6614 2.00000 9 -27.5497 2.00000 10 -27.5407 2.00000 11 -27.0749 2.00000 12 -27.0677 2.00000 13 -26.5030 2.00000 14 -26.5029 2.00000 15 -26.1409 2.00000 16 -26.1402 2.00000 17 -24.4425 2.00000 18 -24.4265 2.00000 19 -24.1566 2.00000 20 -24.1525 2.00000 21 -24.0648 2.00000 22 -24.0514 2.00000 23 -23.7241 2.00000 24 -23.7236 2.00000 25 -23.5937 2.00000 26 -23.5757 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-0.005260 -0.032678 0.004815 1.71893 14.56774 -0.06791 -0.005260 0.032678 0.004815 3.25299 1.86837 0.14437 -0.001336 -0.004240 -0.006530 3.25299 14.18723 0.14437 -0.001336 0.004240 -0.006530 8.02776 1.85340 4.04864 0.000494 0.021774 -0.009263 8.02776 14.20220 4.04864 0.000494 -0.021774 -0.009263 7.73361 3.04576 3.08511 -0.005223 0.003815 -0.012889 7.73361 13.00984 3.08511 -0.005223 -0.003815 -0.012889 5.46164 0.00000 5.14654 0.006197 0.000000 -0.010554 4.09228 0.00000 5.93287 -0.013088 0.000000 -0.000705 ----------------------------------------------------------------------------------- total drift: -0.031661 0.000000 0.178131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4931623653 eV energy without entropy= -677.4931623653 energy(sigma->0) = -677.49316237 d Force = 0.9084926E-03[-0.251E-04, 0.184E-02] d Energy = 0.1167708E-02-0.259E-03 d Force = 0.1503908E+02[ 0.150E+02, 0.150E+02] d Ewald = 0.1503908E+02 0.327E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2117150E-02 (-0.8963576E-01) number of electron 559.9999887 magnetization augmentation part 34.7502566 magnetization free energy = -0.668373680048E+03 energy without entropy= -0.668373680048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1870915E-02 (-0.2272358E-02) number of electron 559.9999886 magnetization augmentation part 34.7523581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 0.9465 free energy = -0.668375550962E+03 energy without entropy= -0.668375550962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1708258E-03 (-0.5977310E-04) number of electron 559.9999886 magnetization augmentation part 34.7509845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 0.9915 1.8888 free energy = -0.668375380137E+03 energy without entropy= -0.668375380137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 338( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1516835E-04 (-0.5482369E-04) number of electron 559.9999886 magnetization augmentation part 34.7509845 magnetization free energy = -0.668375364968E+03 energy without entropy= -0.668375364968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3800 3 -38.8082 4 -38.8082 5 -37.9339 6 -39.4319 7 -38.5890 8 -38.5890 9 -43.2008 10 -43.2008 11 -43.6368 12 -43.6368 13 -43.7987 14 -43.8801 15 -43.3425 16 -43.3425 17 -98.1047 18 -98.1047 19 -97.7810 20 -97.7810 21 -99.0888 22 -99.0888 23 -98.7240 24 -98.7240 25 -97.1353 26 -96.9088 27 -96.6907 28 -96.6907 29 -98.0950 30 -97.4586 31 -96.4939 32 -96.4939 33 -77.8058 34 -77.8058 35 -77.7094 36 -77.7094 37 -77.7557 38 -77.7557 39 -77.5054 40 -77.5054 41 -77.2705 42 -77.2705 43 -77.2663 44 -77.2663 45 -77.9372 46 -77.9372 47 -77.3423 48 -77.3423 49 -78.8899 50 -79.8725 51 -78.7710 52 -78.7710 53 -77.0378 54 -77.0378 55 -78.5870 56 -78.5870 57 -78.7156 58 -78.7156 59 -78.9796 60 -78.5421 61 -78.5421 62 -78.4850 63 -78.4850 64 -78.6125 65 -78.6125 66 -78.8339 67 -78.8339 68 -78.6588 69 -78.6588 70 -78.1231 71 -78.1231 72 -78.7599 73 -78.7599 74 -78.1202 75 -78.1202 76 -79.9114 77 -76.8073 78 -79.2291 79 -79.2291 80 -77.7476 81 -77.7476 82 -79.4298 83 -79.4298 84 -79.4875 85 -79.4875 86 -78.5832 87 -42.8094 88 -41.8471 89 -42.5603 90 -43.9221 91 -41.6751 92 -41.6751 93 -42.1558 94 -42.1558 95 -40.8406 96 -40.8406 97 -40.9164 98 -40.9164 99 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1.48792 -0.06784 -0.002680 -0.036004 0.006007 1.71903 14.56768 -0.06784 -0.002680 0.036004 0.006007 3.25317 1.86990 0.14378 0.009161 -0.013126 -0.003327 3.25317 14.18570 0.14378 0.009161 0.013126 -0.003327 8.02708 1.85395 4.04771 0.001064 0.015831 -0.005244 8.02708 14.20165 4.04771 0.001064 -0.015831 -0.005244 7.73204 3.04583 3.08474 -0.000423 0.007652 -0.013206 7.73204 13.00977 3.08474 -0.000423 -0.007652 -0.013206 5.46191 0.00000 5.14685 0.005550 0.000000 -0.004298 4.09245 0.00000 5.93300 0.000783 0.000000 0.002237 ----------------------------------------------------------------------------------- total drift: -0.067549 0.000000 0.193576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4964255410 eV energy without entropy= -677.4964255410 energy(sigma->0) = -677.49642554 d Force = 0.2801276E-02[ 0.158E-02, 0.402E-02] d Energy = 0.3263176E-02-0.462E-03 d Force = 0.1745885E+02[ 0.175E+02, 0.175E+02] d Ewald = 0.1745885E+02-0.200E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003263 1 .order -0.002801 -0.004020 -0.001582 (g-gl).g = 0.165E-01 g.g = 0.147E-01 gl.gl = 0.155E-01 g(Force) = 0.147E-01 g(Stress)= 0.000E+00 ortho =-0.961E-04 gamma = 1.06745 trial = 0.27467 opt step = 0.34777 (harmonic = 0.45299) maximal distance =0.00536024 next E = -677.496645 (d E = -0.00348) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4670306E-03 (-0.6462751E-02) number of electron 559.9999887 magnetization augmentation part 34.7493182 magnetization free energy = -0.668375847167E+03 energy without entropy= -0.668375847167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1423612E-03 (-0.1813313E-03) number of electron 559.9999887 magnetization augmentation part 34.7501011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.668375989528E+03 energy without entropy= -0.668375989528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 339( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1471779E-04 (-0.5235534E-05) number of electron 559.9999887 magnetization augmentation part 34.7501011 magnetization free energy = -0.668375974811E+03 energy without entropy= -0.668375974811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8386 2 -38.3795 3 -38.8085 4 -38.8085 5 -37.9344 6 -39.4316 7 -38.5894 8 -38.5894 9 -43.2000 10 -43.2000 11 -43.6361 12 -43.6361 13 -43.7991 14 -43.8790 15 -43.3418 16 -43.3418 17 -98.1043 18 -98.1043 19 -97.7803 20 -97.7803 21 -99.0880 22 -99.0880 23 -98.7232 24 -98.7232 25 -97.1356 26 -96.9081 27 -96.6905 28 -96.6905 29 -98.0955 30 -97.4590 31 -96.4937 32 -96.4937 33 -77.8120 34 -77.8120 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0.000476 -0.013879 -0.004238 7.73162 3.04585 3.08464 0.000535 0.008674 -0.013299 7.73162 13.00975 3.08464 0.000535 -0.008674 -0.013299 5.46198 0.00000 5.14693 0.005030 0.000000 -0.002479 4.09249 0.00000 5.93304 0.004139 0.000000 0.003006 ----------------------------------------------------------------------------------- total drift: -0.023527 0.000000 0.215885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4968896188 eV energy without entropy= -677.4968896188 energy(sigma->0) = -677.49688962 d Force = 0.4215938E-03[ 0.422E-03, 0.421E-03] d Energy = 0.4640777E-03-0.425E-04 d Force = 0.4646256E+01[ 0.465E+01, 0.465E+01] d Ewald = 0.4646255E+01 0.439E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3735734E-03 (-0.2503382E-01) number of electron 559.9999889 magnetization augmentation part 34.7478216 magnetization free energy = -0.668376363102E+03 energy without entropy= -0.668376363102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4762000E-03 (-0.6104404E-03) number of electron 559.9999889 magnetization augmentation part 34.7489308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 0.9785 free energy = -0.668376839302E+03 energy without entropy= -0.668376839302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 340( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3769806E-04 (-0.1662836E-04) number of electron 559.9999889 magnetization augmentation part 34.7489308 magnetization free energy = -0.668376801604E+03 energy without entropy= -0.668376801604E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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5.13785 6.68151 1.34215 0.026498 0.012746 0.000303 5.13785 9.37409 1.34215 0.026498 -0.012746 0.000303 1.71911 1.48798 -0.06779 -0.000861 -0.038489 0.007049 1.71911 14.56762 -0.06779 -0.000861 0.038489 0.007049 3.25332 1.87112 0.14332 0.017295 -0.020123 -0.000532 3.25332 14.18448 0.14332 0.017295 0.020123 -0.000532 8.02655 1.85438 4.04698 0.000846 0.010776 -0.001772 8.02655 14.20122 4.04698 0.000846 -0.010776 -0.001772 7.73078 3.04589 3.08444 0.003187 0.010649 -0.013052 7.73078 13.00971 3.08444 0.003187 -0.010649 -0.013052 5.46212 0.00000 5.14709 0.004713 0.000000 0.001146 4.09258 0.00000 5.93311 0.011509 0.000000 0.004832 ----------------------------------------------------------------------------------- total drift: -0.046118 0.000000 0.187525 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4974250103 eV energy without entropy= -677.4974250103 energy(sigma->0) = -677.49742501 d Force = 0.5416734E-03[ 0.239E-03, 0.844E-03] d Energy = 0.5353916E-03 0.628E-05 d Force = 0.9292634E+01[ 0.929E+01, 0.929E+01] d Ewald = 0.9292636E+01-0.172E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5816829E-04 (-0.3789129E-02) number of electron 559.9999890 magnetization augmentation part 34.7471457 magnetization free energy = -0.668376897470E+03 energy without entropy= -0.668376897470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 341( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5575176E-04 (-0.8469333E-04) number of electron 559.9999890 magnetization augmentation part 34.7471457 magnetization free energy = -0.668376953222E+03 energy without entropy= -0.668376953222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3779 3 -38.8098 4 -38.8098 5 -37.9361 6 -39.4307 7 -38.5901 8 -38.5901 9 -43.1976 10 -43.1976 11 -43.6331 12 -43.6331 13 -43.7996 14 -43.8758 15 -43.3396 16 -43.3396 17 -98.1041 18 -98.1041 19 -97.7828 20 -97.7828 21 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1.48799 -0.06778 -0.000454 -0.039140 0.007316 1.71913 14.56761 -0.06778 -0.000454 0.039140 0.007316 3.25336 1.87145 0.14319 0.019165 -0.021870 0.000183 3.25336 14.18415 0.14319 0.019165 0.021870 0.000183 8.02641 1.85450 4.04678 0.000877 0.009918 -0.001027 8.02641 14.20110 4.04678 0.000877 -0.009918 -0.001027 7.73045 3.04591 3.08436 0.004126 0.011517 -0.012995 7.73045 13.00969 3.08436 0.004126 -0.011517 -0.012995 5.46218 0.00000 5.14716 0.004333 0.000000 0.002390 4.09262 0.00000 5.93314 0.014155 0.000000 0.005386 ----------------------------------------------------------------------------------- total drift: -0.021362 0.000000 0.191357 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4974614227 eV energy without entropy= -677.4974614227 energy(sigma->0) = -677.49746142 d Force = 0.4271723E-04[-0.919E-05, 0.946E-04] d Energy = 0.3641239E-04 0.630E-05 d Force = 0.3675394E+01[ 0.368E+01, 0.368E+01] d Ewald = 0.3675395E+01-0.572E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2168243E-02 (-0.7212738E-01) number of electron 559.9999891 magnetization augmentation part 34.7507339 magnetization free energy = -0.668379065713E+03 energy without entropy= -0.668379065713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1448944E-02 (-0.1684598E-02) number of electron 559.9999891 magnetization augmentation part 34.7492719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 0.9014 free energy = -0.668380514656E+03 energy without entropy= -0.668380514656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1049423E-03 (-0.3397724E-04) number of electron 559.9999891 magnetization augmentation part 34.7496076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 1.0119 1.9400 free energy = -0.668380409714E+03 energy without entropy= -0.668380409714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 342( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1830959E-04 (-0.3617100E-04) number of electron 559.9999891 magnetization augmentation part 34.7496076 magnetization free energy = -0.668380391405E+03 energy without entropy= -0.668380391405E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8393 2 -38.3782 3 -38.8111 4 -38.8111 5 -37.9370 6 -39.4276 7 -38.5916 8 -38.5916 9 -43.1973 10 -43.1973 11 -43.6266 12 -43.6266 13 -43.8015 14 -43.8759 15 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1.48742 -0.06761 0.020078 -0.007348 0.009780 1.71920 14.56818 -0.06761 0.020078 0.007348 0.009780 3.25381 1.87229 0.14274 -0.007506 -0.006178 -0.004699 3.25381 14.18331 0.14274 -0.007506 0.006178 -0.004699 8.02590 1.85508 4.04605 -0.009348 -0.016714 0.006148 8.02590 14.20052 4.04605 -0.009348 0.016714 0.006148 7.72929 3.04615 3.08386 0.006232 0.010510 -0.012257 7.72929 13.00945 3.08386 0.006232 -0.010510 -0.012257 5.46246 0.00000 5.14744 0.004309 0.000000 0.000347 4.09298 0.00000 5.93333 0.008807 0.000000 0.003527 ----------------------------------------------------------------------------------- total drift: -0.026112 0.000000 0.219381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4998505523 eV energy without entropy= -677.4998505523 energy(sigma->0) = -677.49985055 d Force = 0.2185817E-02[ 0.150E-02, 0.287E-02] d Energy = 0.2389130E-02-0.203E-03 d Force = 0.8629137E+01[ 0.863E+01, 0.863E+01] d Ewald = 0.8629139E+01-0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002389 1 .order -0.002186 -0.002867 -0.001504 (g-gl).g = 0.956E-02 g.g = 0.879E-02 gl.gl = 0.147E-01 g(Force) = 0.879E-02 g(Stress)= 0.000E+00 ortho =-0.159E-03 gamma = 0.64864 trial = 0.33009 opt step = 0.69436 (harmonic = 0.69436) maximal distance =0.00834507 next E = -677.500477 (d E = -0.00302) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8320001E-03 (-0.8843209E-01) number of electron 559.9999895 magnetization augmentation part 34.7536038 magnetization free energy = -0.668381241714E+03 energy without entropy= -0.668381241714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1809256E-02 (-0.2140975E-02) number of electron 559.9999895 magnetization augmentation part 34.7519176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 0.9013 free energy = -0.668383050970E+03 energy without entropy= -0.668383050970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1239207E-03 (-0.4561541E-04) number of electron 559.9999895 magnetization augmentation part 34.7523070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 1.0023 1.9022 free energy = -0.668382927049E+03 energy without entropy= -0.668382927049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 343( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2226047E-04 (-0.4610028E-04) number of electron 559.9999895 magnetization augmentation part 34.7523070 magnetization free energy = -0.668382904789E+03 energy without entropy= -0.668382904789E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8404 2 -38.3791 3 -38.8122 4 -38.8122 5 -37.9375 6 -39.4235 7 -38.5929 8 -38.5929 9 -43.1972 10 -43.1972 11 -43.6191 12 -43.6191 13 -43.8035 14 -43.8767 15 -43.3411 16 -43.3411 17 -98.1036 18 -98.1036 19 -97.7815 20 -97.7815 21 -99.0845 22 -99.0845 23 -98.7207 24 -98.7207 25 -97.1397 26 -96.9035 27 -96.6963 28 -96.6963 29 -98.0951 30 -97.4610 31 -96.4935 32 -96.4935 33 -77.8070 34 -77.8070 35 -77.6951 36 -77.6951 37 -77.7704 38 -77.7704 39 -77.5096 40 -77.5096 41 -77.2743 42 -77.2743 43 -77.2800 44 -77.2800 45 -77.9283 46 -77.9283 47 -77.3365 48 -77.3365 49 -78.8960 50 -79.8672 51 -78.7644 52 -78.7644 53 -77.0458 54 -77.0458 55 -78.5920 56 -78.5920 57 -78.7192 58 -78.7192 59 -78.9924 60 -78.5229 61 -78.5229 62 -78.4808 63 -78.4808 64 -78.6104 65 -78.6104 66 -78.8430 67 -78.8430 68 -78.6550 69 -78.6550 70 -78.1368 71 -78.1368 72 -78.7567 73 -78.7567 74 -78.1250 75 -78.1250 76 -79.9081 77 -76.8143 78 -79.2191 79 -79.2191 80 -77.7400 81 -77.7400 82 -79.4198 83 -79.4198 84 -79.4859 85 -79.4859 86 -78.5834 87 -42.8055 88 -41.8582 89 -42.5597 90 -43.9160 91 -41.6611 92 -41.6611 93 -42.1600 94 -42.1600 95 -40.8656 96 -40.8656 97 -40.9355 98 -40.9355 99 -41.8704 100 -41.8704 101 -41.5666 102 -41.5666 103 -42.1183 104 -42.1183 105 -41.5111 106 -41.5111 107 -42.0677 108 -42.6209 109 -42.4374 110 -43.9847 111 -40.8997 112 -40.7835 113 -41.9271 114 -41.9271 115 -42.6460 116 -42.6460 117 -41.6825 118 -41.6825 119 -41.4859 120 -41.4859 121 -42.4236 122 -42.4236 123 -42.9778 124 -42.9778 125 -42.8633 126 -42.8633 127 -42.3978 128 -42.3978 129 -42.4357 130 -42.3972 E-fermi : -3.1877 XC(G=0): -4.2174 alpha+bet : -3.3226 Fermi energy: -3.1876739747 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.1277 0.00000 302 3.1471 0.00000 303 3.1846 0.00000 304 3.2739 0.00000 305 3.3096 0.00000 306 3.3516 0.00000 307 3.4164 0.00000 308 3.4356 0.00000 309 3.4523 0.00000 310 3.5307 0.00000 311 3.5584 0.00000 312 3.5769 0.00000 313 3.6194 0.00000 314 3.6733 0.00000 315 3.6833 0.00000 316 3.7279 0.00000 317 3.7334 0.00000 318 3.7411 0.00000 319 3.7862 0.00000 320 3.8064 0.00000 321 3.8852 0.00000 322 3.8958 0.00000 323 3.9228 0.00000 324 3.9340 0.00000 325 3.9795 0.00000 326 4.0474 0.00000 327 4.0567 0.00000 328 4.0713 0.00000 329 4.0790 0.00000 330 4.1066 0.00000 331 4.1230 0.00000 332 4.1393 0.00000 333 4.2008 0.00000 334 4.2186 0.00000 335 4.2867 0.00000 336 4.2913 0.00000 337 4.3196 0.00000 338 4.3199 0.00000 339 4.3351 0.00000 340 4.3548 0.00000 341 4.3653 0.00000 342 4.4180 0.00000 343 4.4369 0.00000 344 4.4626 0.00000 345 4.4727 0.00000 346 4.5049 0.00000 347 4.5334 0.00000 348 4.5907 0.00000 349 4.5926 0.00000 350 4.6412 0.00000 351 4.6604 0.00000 352 4.6671 0.00000 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-22.4703 2.00000 49 -22.4004 2.00000 50 -22.3921 2.00000 51 -22.3916 2.00000 52 -22.0349 2.00000 53 -22.0343 2.00000 54 -22.0083 2.00000 55 -22.0043 2.00000 56 -21.9911 2.00000 57 -21.9878 2.00000 58 -21.9028 2.00000 59 -21.8934 2.00000 60 -21.7099 2.00000 61 -21.7049 2.00000 62 -21.4885 2.00000 63 -17.7442 2.00000 64 -17.1276 2.00000 65 -16.7830 2.00000 66 -16.5397 2.00000 67 -16.4475 2.00000 68 -16.3750 2.00000 69 -16.2784 2.00000 70 -16.1158 2.00000 71 -15.6874 2.00000 72 -15.6260 2.00000 73 -15.6046 2.00000 74 -15.1150 2.00000 75 -15.1106 2.00000 76 -15.0822 2.00000 77 -15.0776 2.00000 78 -15.0745 2.00000 79 -15.0701 2.00000 80 -15.0550 2.00000 81 -15.0300 2.00000 82 -15.0208 2.00000 83 -14.9494 2.00000 84 -14.9401 2.00000 85 -14.8754 2.00000 86 -14.8710 2.00000 87 -14.7834 2.00000 88 -14.7769 2.00000 89 -14.6251 2.00000 90 -14.6035 2.00000 91 -14.5853 2.00000 92 -14.2262 2.00000 93 -14.1811 2.00000 94 -14.1693 2.00000 95 -13.2677 2.00000 96 -13.0502 2.00000 97 -13.0316 2.00000 98 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----------------------------------------------------------------------------------- 8.11055 8.02780 3.71177 0.008958 0.000000 0.022123 4.56577 8.02780 6.40438 -0.014061 0.000000 0.028278 5.41216 13.34159 6.37245 0.005190 -0.004477 -0.014340 5.41216 2.71401 6.37245 0.005190 0.004477 -0.014340 1.48073 0.00000 8.20553 -0.002830 0.000000 -0.008075 3.01861 0.00000 3.29583 -0.018950 0.000000 -0.000214 3.12690 4.75010 4.49649 -0.006767 0.007508 -0.001818 3.12690 11.30550 4.49649 -0.006767 -0.007508 -0.001818 8.88837 11.92028 5.28565 -0.017822 0.004382 -0.004890 8.88837 4.13532 5.28565 -0.017822 -0.004382 -0.004890 2.02011 3.48014 1.49249 -0.006717 0.009676 0.004261 2.02011 12.57546 1.49249 -0.006717 -0.009676 0.004261 1.31068 8.02780 1.33810 0.021938 0.000000 -0.036046 6.05813 0.00000 1.43844 -0.006361 0.000000 -0.013909 6.55730 11.79225 9.25394 0.037262 -0.033144 0.012286 6.55730 4.26335 9.25394 0.037262 0.033144 0.012286 8.44052 13.19458 8.12533 0.036394 -0.049978 -0.036718 8.44052 2.86102 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0.020649 0.000000 0.014849 1.74052 2.25260 4.00163 -0.005955 0.004263 -0.016838 1.74052 13.80300 4.00163 -0.005955 -0.004263 -0.016838 0.40305 2.40412 3.13408 -0.007308 -0.005675 -0.006282 0.40305 13.65148 3.13408 -0.007308 0.005675 -0.006282 4.35017 5.59781 0.65715 0.011900 0.013250 -0.003496 4.35017 10.45779 0.65715 0.011900 -0.013250 -0.003496 5.14229 6.68140 1.34154 0.023340 0.000809 0.003239 5.14229 9.37420 1.34154 0.023340 -0.000809 0.003239 1.71928 1.48679 -0.06742 0.042148 0.027768 0.012689 1.71928 14.56881 -0.06742 0.042148 -0.027768 0.012689 3.25430 1.87322 0.14224 -0.037306 0.011190 -0.009913 3.25430 14.18238 0.14224 -0.037306 -0.011190 -0.009913 8.02534 1.85572 4.04523 -0.021049 -0.046290 0.014254 8.02534 14.19988 4.04523 -0.021049 0.046290 0.014254 7.72802 3.04641 3.08332 0.008661 0.009073 -0.011056 7.72802 13.00919 3.08332 0.008661 -0.009073 -0.011056 5.46276 0.00000 5.14774 0.004120 0.000000 -0.001716 4.09338 0.00000 5.93354 0.002613 0.000000 0.001582 ----------------------------------------------------------------------------------- total drift: -0.002233 0.000000 0.230561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5012079204 eV energy without entropy= -677.5012079204 energy(sigma->0) = -677.50120792 d Force = 0.9513926E-03[ 0.243E-03, 0.166E-02] d Energy = 0.1357368E-02-0.406E-03 d Force = 0.9524292E+01[ 0.953E+01, 0.952E+01] d Ewald = 0.9524294E+01-0.155E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2450054E-02 (-0.7769716E-01) number of electron 559.9999897 magnetization augmentation part 34.7572216 magnetization free energy = -0.668385377103E+03 energy without entropy= -0.668385377103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1731838E-02 (-0.1994652E-02) number of electron 559.9999897 magnetization augmentation part 34.7554156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0419 1.0419 free energy = -0.668387108941E+03 energy without entropy= -0.668387108941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1273640E-03 (-0.4568272E-04) number of electron 559.9999897 magnetization augmentation part 34.7559944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 1.0420 2.0102 free energy = -0.668386981577E+03 energy without entropy= -0.668386981577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 344( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1696955E-04 (-0.3227771E-04) number of electron 559.9999897 magnetization augmentation part 34.7559944 magnetization free energy = -0.668386964607E+03 energy without entropy= -0.668386964607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8395 2 -38.3804 3 -38.8128 4 -38.8128 5 -37.9362 6 -39.4205 7 -38.5958 8 -38.5958 9 -43.1977 10 -43.1977 11 -43.6225 12 -43.6225 13 -43.8017 14 -43.8784 15 -43.3446 16 -43.3446 17 -98.1036 18 -98.1036 19 -97.7809 20 -97.7809 21 -99.0812 22 -99.0812 23 -98.7164 24 -98.7164 25 -97.1434 26 -96.9069 27 -96.6965 28 -96.6965 29 -98.0950 30 -97.4592 31 -96.4923 32 -96.4923 33 -77.8148 34 -77.8148 35 -77.6996 36 -77.6996 37 -77.7630 38 -77.7630 39 -77.5104 40 -77.5104 41 -77.2662 42 -77.2662 43 -77.2773 44 -77.2773 45 -77.9314 46 -77.9314 47 -77.3392 48 -77.3392 49 -78.8958 50 -79.8671 51 -78.7639 52 -78.7639 53 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-.654E+02 0.432E-01 0.491E-11 -.132E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11138 8.02780 3.71253 0.008118 0.000000 0.015771 4.56465 8.02780 6.40554 -0.014663 0.000000 0.032824 5.41299 13.34112 6.37129 0.007403 -0.002073 -0.015295 5.41299 2.71448 6.37129 0.007403 0.002073 -0.015295 1.48104 0.00000 8.20576 -0.003170 0.000000 -0.009005 3.01872 0.00000 3.29489 -0.020229 0.000000 0.001176 3.12713 4.75002 4.49675 -0.005868 0.009010 -0.003620 3.12713 11.30558 4.49675 -0.005868 -0.009010 -0.003620 8.88807 11.92017 5.28485 -0.018688 0.001710 -0.010176 8.88807 4.13543 5.28485 -0.018688 -0.001710 -0.010176 2.01937 3.48060 1.49228 -0.000141 0.004245 0.005081 2.01937 12.57500 1.49228 -0.000141 -0.004245 0.005081 1.31240 8.02780 1.33762 -0.000873 0.000000 -0.032856 6.05768 0.00000 1.43839 0.002435 0.000000 -0.022285 6.55712 11.79268 9.25457 0.029854 -0.026700 0.013313 6.55712 4.26292 9.25457 0.029854 0.026700 0.013313 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4.09377 0.00000 5.93375 -0.001831 0.000000 -0.000324 ----------------------------------------------------------------------------------- total drift: 0.004896 0.000000 0.195247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5041621038 eV energy without entropy= -677.5041621038 energy(sigma->0) = -677.50416210 d Force = 0.2616461E-02[ 0.151E-02, 0.372E-02] d Energy = 0.2954183E-02-0.338E-03 d Force = 0.7469325E+01[ 0.747E+01, 0.747E+01] d Ewald = 0.7469327E+01-0.200E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002954 1 .order -0.002616 -0.003721 -0.001512 (g-gl).g = 0.878E-02 g.g = 0.109E-01 gl.gl = 0.879E-02 g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho = 0.667E-03 gamma = 0.99885 trial = 0.32099 opt step = 0.54078 (harmonic = 0.54078) maximal distance =0.00681049 next E = -677.504342 (d E = -0.00313) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6853631E-03 (-0.3656022E-01) number of electron 559.9999899 magnetization augmentation part 34.7594224 magnetization free energy = -0.668387666940E+03 energy without entropy= -0.668387666940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8171341E-03 (-0.9426403E-03) number of electron 559.9999899 magnetization augmentation part 34.7581381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.0528 free energy = -0.668388484074E+03 energy without entropy= -0.668388484074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 345( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6216833E-04 (-0.2186129E-04) number of electron 559.9999899 magnetization augmentation part 34.7581381 magnetization free energy = -0.668388421906E+03 energy without entropy= -0.668388421906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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0.00000 0.00000 vdW -9.57534 -9.42968 -8.08276 0.00000 -0.00000 0.23885 ------------------------------------------------------------------------------------- Total -3.21376 4.86270 -0.77546 0.00000 0.00000 -0.96309 in kB -1.45216 2.19725 -0.35040 0.00000 0.00000 -0.43518 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 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----------------------------------------------------------------------------------- total drift: -0.030802 0.000000 0.271540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5048634918 eV energy without entropy= -677.5048634918 energy(sigma->0) = -677.50486349 d Force = 0.5642096E-03[ 0.930E-04, 0.104E-02] d Energy = 0.7013881E-03-0.137E-03 d Force = 0.5110651E+01[ 0.511E+01, 0.511E+01] d Ewald = 0.5110653E+01-0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2158258E-02 (-0.7967562E-01) number of electron 559.9999900 magnetization augmentation part 34.7596259 magnetization free energy = -0.668390642332E+03 energy without entropy= -0.668390642332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1580916E-02 (-0.1782146E-02) number of electron 559.9999900 magnetization augmentation part 34.7595700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.668392223248E+03 energy without entropy= -0.668392223248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 346( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7835653E-04 (-0.3786217E-04) number of electron 559.9999900 magnetization augmentation part 34.7595700 magnetization free energy = -0.668392144891E+03 energy without entropy= -0.668392144891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8386 2 -38.3820 3 -38.8125 4 -38.8125 5 -37.9336 6 -39.4165 7 -38.5978 8 -38.5978 9 -43.1982 10 -43.1982 11 -43.6250 12 -43.6250 13 -43.7993 14 -43.8793 15 -43.3481 16 -43.3481 17 -98.1036 18 -98.1036 19 -97.7804 20 -97.7804 21 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0.553E+01 0.693E-03 0.705E-03 -.331E-03 -.399E+02 -.106E-12 0.468E+02 0.434E+02 0.929E-13 -.540E+02 -.348E+01 0.000E+00 0.720E+01 0.118E-02 -.228E-12 -.877E-03 0.735E+02 -.559E-12 -.381E+02 -.816E+02 0.788E-13 0.375E+02 0.810E+01 0.000E+00 0.631E+00 0.712E-03 -.385E-12 0.561E-03 ----------------------------------------------------------------------------------------------- -.166E+02 0.351E-10 0.663E+02 0.512E-12 -.434E-12 0.453E-11 0.166E+02 0.000E+00 -.660E+02 0.191E-01 0.170E-10 -.714E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11290 8.02780 3.71399 0.007049 0.000000 0.011471 4.56259 8.02780 6.40793 -0.012081 0.000000 0.029827 5.41449 13.34033 6.36917 0.008810 0.000967 -0.014112 5.41449 2.71527 6.36917 0.008810 -0.000967 -0.014112 1.48151 0.00000 8.20599 -0.003867 0.000000 -0.011095 3.01862 0.00000 3.29336 -0.017454 0.000000 0.001837 3.12745 4.75004 4.49711 -0.002664 0.009788 -0.006337 3.12745 11.30556 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0.009335 -0.001087 0.010841 1.72169 14.56876 -0.06628 0.009335 0.001087 0.010841 3.25373 1.87590 0.14056 0.013915 -0.007183 -0.000958 3.25373 14.17970 0.14056 0.013915 0.007183 -0.000958 8.02304 1.85531 4.04390 -0.003972 0.017835 -0.007656 8.02304 14.20029 4.04390 -0.003972 -0.017835 -0.007656 7.72522 3.04760 3.08118 0.000401 0.005619 -0.012487 7.72522 13.00800 3.08118 0.000401 -0.005619 -0.012487 5.46373 0.00000 5.14821 0.003913 0.000000 -0.010777 4.09433 0.00000 5.93406 0.002673 0.000000 -0.002802 ----------------------------------------------------------------------------------- total drift: -0.049473 0.000000 0.311351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5075517876 eV energy without entropy= -677.5075517876 energy(sigma->0) = -677.50755179 d Force = 0.2537861E-02[ 0.208E-02, 0.300E-02] d Energy = 0.2688296E-02-0.150E-03 d Force = 0.1240678E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1240678E+02 0.125E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002688 1 .order -0.002538 -0.002996 -0.002080 (g-gl).g = 0.111E-01 g.g = 0.938E-02 gl.gl = 0.109E-01 g(Force) = 0.938E-02 g(Stress)= 0.000E+00 ortho = 0.423E-03 gamma = 1.01176 trial = 0.30537 opt step = 0.99875 (harmonic = 0.99875) maximal distance =0.01327405 next E = -677.509763 (d E = -0.00490) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3367243E-02 (-0.4113887E+00) number of electron 559.9999904 magnetization augmentation part 34.7604926 magnetization free energy = -0.668388856005E+03 energy without entropy= -0.668388856005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8284954E-02 (-0.9294200E-02) number of electron 559.9999904 magnetization augmentation part 34.7609746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.668397140959E+03 energy without entropy= -0.668397140959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4636430E-03 (-0.1969817E-03) number of electron 559.9999904 magnetization augmentation part 34.7597007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 1.0433 1.7254 free energy = -0.668396677316E+03 energy without entropy= -0.668396677316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1239734E-03 (-0.1419209E-03) number of electron 559.9999904 magnetization augmentation part 34.7593120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.0205 0.9243 0.9243 free energy = -0.668396553343E+03 energy without entropy= -0.668396553343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 347( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2155939E-06 (-0.2481129E-04) number of electron 559.9999904 magnetization augmentation part 34.7593120 magnetization free energy = -0.668396553558E+03 energy without entropy= -0.668396553558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8396 2 -38.3861 3 -38.8087 4 -38.8087 5 -37.9278 6 -39.4049 7 -38.5946 8 -38.5946 9 -43.1992 10 -43.1992 11 -43.6176 12 -43.6176 13 -43.7965 14 -43.8754 15 -43.3515 16 -43.3515 17 -98.1045 18 -98.1045 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-0.06505 -0.046760 -0.063100 0.006112 1.72440 14.56818 -0.06505 -0.046760 0.063100 0.006112 3.25295 1.87816 0.13904 0.077520 -0.029660 0.013051 3.25295 14.17744 0.13904 0.077520 0.029660 0.013051 8.02095 1.85498 4.04277 0.006951 0.061064 -0.020893 8.02095 14.20062 4.04277 0.006951 -0.061064 -0.020893 7.72266 3.04884 3.07883 0.029386 -0.011251 0.025744 7.72266 13.00676 3.07883 0.029386 0.011251 0.025744 5.46464 0.00000 5.14835 -0.001261 0.000000 -0.006839 4.09502 0.00000 5.93444 0.018561 0.000000 -0.003220 ----------------------------------------------------------------------------------- total drift: -0.006017 0.000000 0.281380 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5096053160 eV energy without entropy= -677.5096053160 energy(sigma->0) = -677.50960532 d Force = 0.2038249E-02[-0.646E-03, 0.472E-02] d Energy = 0.2053528E-02-0.153E-04 d Force = 0.2819554E+02[ 0.282E+02, 0.282E+02] d Ewald = 0.2819556E+02-0.110E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1086548E-02 (-0.3488288E-01) number of electron 559.9999906 magnetization augmentation part 34.7584112 magnetization free energy = -0.668397639891E+03 energy without entropy= -0.668397639891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7372381E-03 (-0.8171977E-03) number of electron 559.9999906 magnetization augmentation part 34.7592317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 0.9024 free energy = -0.668398377129E+03 energy without entropy= -0.668398377129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 348( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3298742E-04 (-0.1467730E-04) number of electron 559.9999906 magnetization augmentation part 34.7592317 magnetization free energy = -0.668398344142E+03 energy without entropy= -0.668398344142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8402 2 -38.3873 3 -38.8079 4 -38.8079 5 -37.9262 6 -39.4026 7 -38.5941 8 -38.5941 9 -43.1993 10 -43.1993 11 -43.6159 12 -43.6159 13 -43.7964 14 -43.8747 15 -43.3517 16 -43.3517 17 -98.1040 18 -98.1040 19 -97.7806 20 -97.7806 21 -99.0864 22 -99.0864 23 -98.7116 24 -98.7116 25 -97.1527 26 -96.9194 27 -96.6848 28 -96.6848 29 -98.1025 30 -97.4442 31 -96.4891 32 -96.4891 33 -77.8142 34 -77.8142 35 -77.7167 36 -77.7167 37 -77.7436 38 -77.7436 39 -77.5036 40 -77.5036 41 -77.2723 42 -77.2723 43 -77.2693 44 -77.2693 45 -77.9403 46 -77.9403 47 -77.3395 48 -77.3395 49 -78.9076 50 -79.8720 51 -78.7624 52 -78.7624 53 -77.0329 54 -77.0329 55 -78.6113 56 -78.6113 57 -78.7277 58 -78.7277 59 -79.0024 60 -78.5104 61 -78.5104 62 -78.4991 63 -78.4991 64 -78.6063 65 -78.6063 66 -78.8404 67 -78.8404 68 -78.6468 69 -78.6468 70 -78.1389 71 -78.1389 72 -78.7536 73 -78.7536 74 -78.1138 75 -78.1138 76 -79.9304 77 -76.8084 78 -79.2168 79 -79.2168 80 -77.7390 81 -77.7390 82 -79.4271 83 -79.4271 84 -79.4713 85 -79.4713 86 -78.5688 87 -42.8243 88 -41.8490 89 -42.5473 90 -43.9174 91 -41.6604 92 -41.6604 93 -42.1470 94 -42.1470 95 -40.8359 96 -40.8359 97 -40.9086 98 -40.9086 99 -41.8910 100 -41.8910 101 -41.5699 102 -41.5699 103 -42.1282 104 -42.1282 105 -41.5130 106 -41.5130 107 -42.0681 108 -42.6450 109 -42.4745 110 -43.9946 111 -40.9087 112 -40.7938 113 -41.9276 114 -41.9276 115 -42.6459 116 -42.6459 117 -41.6830 118 -41.6830 119 -41.4766 120 -41.4766 121 -42.4613 122 -42.4613 123 -43.0135 124 -43.0135 125 -42.8302 126 -42.8302 127 -42.3719 128 -42.3719 129 -42.4261 130 -42.3762 E-fermi : -3.1830 XC(G=0): -4.2225 alpha+bet : -3.3226 Fermi energy: -3.1829921326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0381 2.00000 53 -22.0373 2.00000 54 -22.0046 2.00000 55 -21.9997 2.00000 56 -21.9858 2.00000 57 -21.9849 2.00000 58 -21.8979 2.00000 59 -21.8881 2.00000 60 -21.6908 2.00000 61 -21.6845 2.00000 62 -21.4949 2.00000 63 -17.7518 2.00000 64 -17.1074 2.00000 65 -16.7898 2.00000 66 -16.5652 2.00000 67 -16.4390 2.00000 68 -16.3659 2.00000 69 -16.2732 2.00000 70 -16.1102 2.00000 71 -15.6667 2.00000 72 -15.6061 2.00000 73 -15.5853 2.00000 74 -15.1120 2.00000 75 -15.1088 2.00000 76 -15.0811 2.00000 77 -15.0772 2.00000 78 -15.0691 2.00000 79 -15.0674 2.00000 80 -15.0509 2.00000 81 -15.0242 2.00000 82 -15.0169 2.00000 83 -14.9472 2.00000 84 -14.9457 2.00000 85 -14.8734 2.00000 86 -14.8706 2.00000 87 -14.7831 2.00000 88 -14.7817 2.00000 89 -14.6319 2.00000 90 -14.6109 2.00000 91 -14.5931 2.00000 92 -14.2160 2.00000 93 -14.1698 2.00000 94 -14.1579 2.00000 95 -13.2802 2.00000 96 -13.0709 2.00000 97 -13.0013 2.00000 98 -12.8049 2.00000 99 -12.4484 2.00000 100 -12.4162 2.00000 101 -12.2041 2.00000 102 -12.1868 2.00000 103 -12.0678 2.00000 104 -12.0112 2.00000 105 -11.8890 2.00000 106 -11.7705 2.00000 107 -11.6796 2.00000 108 -11.6543 2.00000 109 -11.6311 2.00000 110 -11.5818 2.00000 111 -11.5596 2.00000 112 -11.5009 2.00000 113 -11.2541 2.00000 114 -11.2050 2.00000 115 -11.1266 2.00000 116 -11.0951 2.00000 117 -11.0561 2.00000 118 -11.0042 2.00000 119 -10.9974 2.00000 120 -10.9454 2.00000 121 -10.8265 2.00000 122 -10.7426 2.00000 123 -10.5739 2.00000 124 -10.5730 2.00000 125 -10.4650 2.00000 126 -10.4262 2.00000 127 -10.3163 2.00000 128 -10.2361 2.00000 129 -10.0677 2.00000 130 -10.0510 2.00000 131 -9.9638 2.00000 132 -9.9221 2.00000 133 -9.8833 2.00000 134 -9.8615 2.00000 135 -9.7959 2.00000 136 -9.7799 2.00000 137 -9.7728 2.00000 138 -9.7497 2.00000 139 -9.7351 2.00000 140 -9.7115 2.00000 141 -9.6845 2.00000 142 -9.5513 2.00000 143 -9.5029 2.00000 144 -9.4278 2.00000 145 -9.4177 2.00000 146 -9.3590 2.00000 147 -9.1804 2.00000 148 -9.1686 2.00000 149 -9.1063 2.00000 150 -9.0652 2.00000 151 -9.0407 2.00000 152 -9.0143 2.00000 153 -8.9784 2.00000 154 -8.8901 2.00000 155 -8.8548 2.00000 156 -8.8466 2.00000 157 -8.8237 2.00000 158 -8.7204 2.00000 159 -8.6665 2.00000 160 -8.4697 2.00000 161 -8.4522 2.00000 162 -8.4027 2.00000 163 -8.0777 2.00000 164 -8.0387 2.00000 165 -7.9975 2.00000 166 -7.7233 2.00000 167 -7.6125 2.00000 168 -7.6035 2.00000 169 -7.5107 2.00000 170 -7.4869 2.00000 171 -7.4448 2.00000 172 -7.3661 2.00000 173 -7.2871 2.00000 174 -7.2624 2.00000 175 -7.2007 2.00000 176 -7.1902 2.00000 177 -7.1201 2.00000 178 -7.1167 2.00000 179 -7.1118 2.00000 180 -7.0840 2.00000 181 -7.0487 2.00000 182 -7.0020 2.00000 183 -6.9856 2.00000 184 -6.8979 2.00000 185 -6.8214 2.00000 186 -6.7663 2.00000 187 -6.7560 2.00000 188 -6.7373 2.00000 189 -6.7316 2.00000 190 -6.6638 2.00000 191 -6.6385 2.00000 192 -6.5690 2.00000 193 -6.4966 2.00000 194 -6.4961 2.00000 195 -6.4879 2.00000 196 -6.4669 2.00000 197 -6.4502 2.00000 198 -6.3914 2.00000 199 -6.3819 2.00000 200 -6.3765 2.00000 201 -6.2972 2.00000 202 -6.2867 2.00000 203 -6.2700 2.00000 204 -6.2509 2.00000 205 -6.2124 2.00000 206 -6.1915 2.00000 207 -6.1123 2.00000 208 -6.0697 2.00000 209 -6.0490 2.00000 210 -6.0469 2.00000 211 -6.0059 2.00000 212 -5.9788 2.00000 213 -5.9602 2.00000 214 -5.9471 2.00000 215 -5.8304 2.00000 216 -5.7908 2.00000 217 -5.7867 2.00000 218 -5.7512 2.00000 219 -5.7317 2.00000 220 -5.6676 2.00000 221 -5.6649 2.00000 222 -5.6512 2.00000 223 -5.6008 2.00000 224 -5.5606 2.00000 225 -5.5362 2.00000 226 -5.5085 2.00000 227 -5.4802 2.00000 228 -5.4131 2.00000 229 -5.3761 2.00000 230 -5.3488 2.00000 231 -5.3456 2.00000 232 -5.3303 2.00000 233 -5.2694 2.00000 234 -5.1732 2.00000 235 -5.1601 2.00000 236 -5.1372 2.00000 237 -5.1101 2.00000 238 -5.0763 2.00000 239 -5.0448 2.00000 240 -5.0409 2.00000 241 -5.0258 2.00000 242 -4.9828 2.00000 243 -4.8993 2.00000 244 -4.8862 2.00000 245 -4.8334 2.00000 246 -4.8064 2.00000 247 -4.7942 2.00000 248 -4.7551 2.00000 249 -4.7501 2.00000 250 -4.7226 2.00000 251 -4.7188 2.00000 252 -4.6618 2.00000 253 -4.6265 2.00000 254 -4.6100 2.00000 255 -4.5807 2.00000 256 -4.4593 2.00000 257 -4.4529 2.00000 258 -4.4442 2.00000 259 -4.3797 2.00000 260 -4.3191 2.00000 261 -4.3049 2.00000 262 -4.2867 2.00000 263 -4.2526 2.00000 264 -4.2193 2.00000 265 -4.2117 2.00000 266 -4.1568 2.00000 267 -4.1499 2.00000 268 -4.1180 2.00000 269 -4.1162 2.00000 270 -4.0826 2.00000 271 -4.0761 2.00000 272 -4.0144 2.00000 273 -4.0008 2.00000 274 -3.9658 2.00000 275 -3.8122 2.00000 276 -3.8010 2.00000 277 -3.6866 2.00000 278 -3.6461 2.00000 279 -3.5932 2.00000 280 -3.4724 2.00000 281 0.4458 0.00000 282 0.9707 0.00000 283 1.1498 0.00000 284 1.5302 0.00000 285 1.5833 0.00000 286 1.7780 0.00000 287 1.9498 0.00000 288 2.0851 0.00000 289 2.2775 0.00000 290 2.3968 0.00000 291 2.4077 0.00000 292 2.5659 0.00000 293 2.6515 0.00000 294 2.7475 0.00000 295 2.8494 0.00000 296 2.9523 0.00000 297 3.0234 0.00000 298 3.0801 0.00000 299 3.1034 0.00000 300 3.1174 0.00000 301 3.1327 0.00000 302 3.1499 0.00000 303 3.1854 0.00000 304 3.2634 0.00000 305 3.3044 0.00000 306 3.3524 0.00000 307 3.4174 0.00000 308 3.4413 0.00000 309 3.4534 0.00000 310 3.5262 0.00000 311 3.5576 0.00000 312 3.5698 0.00000 313 3.6126 0.00000 314 3.6744 0.00000 315 3.6871 0.00000 316 3.7262 0.00000 317 3.7290 0.00000 318 3.7389 0.00000 319 3.7938 0.00000 320 3.8083 0.00000 321 3.8897 0.00000 322 3.8930 0.00000 323 3.9318 0.00000 324 3.9324 0.00000 325 3.9813 0.00000 326 4.0529 0.00000 327 4.0549 0.00000 328 4.0706 0.00000 329 4.0878 0.00000 330 4.1162 0.00000 331 4.1258 0.00000 332 4.1438 0.00000 333 4.1970 0.00000 334 4.2269 0.00000 335 4.2850 0.00000 336 4.2932 0.00000 337 4.3225 0.00000 338 4.3227 0.00000 339 4.3375 0.00000 340 4.3523 0.00000 341 4.3684 0.00000 342 4.4164 0.00000 343 4.4425 0.00000 344 4.4603 0.00000 345 4.4788 0.00000 346 4.4981 0.00000 347 4.5437 0.00000 348 4.5921 0.00000 349 4.6030 0.00000 350 4.6446 0.00000 351 4.6656 0.00000 352 4.6693 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1283 2.00000 2 -31.5652 2.00000 3 -31.5353 2.00000 4 -31.5345 2.00000 5 -31.3504 2.00000 6 -31.3503 2.00000 7 -31.1129 2.00000 8 -30.6537 2.00000 9 -27.5653 2.00000 10 -27.5563 2.00000 11 -27.0808 2.00000 12 -27.0738 2.00000 13 -26.5014 2.00000 14 -26.5012 2.00000 15 -26.1470 2.00000 16 -26.1465 2.00000 17 -24.4463 2.00000 18 -24.4233 2.00000 19 -24.1408 2.00000 20 -24.1361 2.00000 21 -24.0702 2.00000 22 -24.0578 2.00000 23 -23.7123 2.00000 24 -23.7099 2.00000 25 -23.6085 2.00000 26 -23.6051 2.00000 27 -23.5313 2.00000 28 -23.5121 2.00000 29 -23.4344 2.00000 30 -23.3923 2.00000 31 -23.3263 2.00000 32 -23.3175 2.00000 33 -23.2768 2.00000 34 -23.2513 2.00000 35 -23.2496 2.00000 36 -23.1500 2.00000 37 -23.0499 2.00000 38 -23.0497 2.00000 39 -23.0267 2.00000 40 -23.0009 2.00000 41 -22.9996 2.00000 42 -22.8756 2.00000 43 -22.8626 2.00000 44 -22.8378 2.00000 45 -22.7721 2.00000 46 -22.5194 2.00000 47 -22.5180 2.00000 48 -22.4630 2.00000 49 -22.4037 2.00000 50 -22.4030 2.00000 51 -22.3932 2.00000 52 -22.0380 2.00000 53 -22.0371 2.00000 54 -22.0050 2.00000 55 -22.0006 2.00000 56 -21.9837 2.00000 57 -21.9819 2.00000 58 -21.8977 2.00000 59 -21.8880 2.00000 60 -21.6920 2.00000 61 -21.6862 2.00000 62 -21.4951 2.00000 63 -17.7519 2.00000 64 -17.1074 2.00000 65 -16.7975 2.00000 66 -16.5550 2.00000 67 -16.4387 2.00000 68 -16.3659 2.00000 69 -16.2735 2.00000 70 -16.1101 2.00000 71 -15.6667 2.00000 72 -15.6060 2.00000 73 -15.5852 2.00000 74 -15.1122 2.00000 75 -15.1076 2.00000 76 -15.0807 2.00000 77 -15.0743 2.00000 78 -15.0737 2.00000 79 -15.0675 2.00000 80 -15.0507 2.00000 81 -15.0291 2.00000 82 -15.0168 2.00000 83 -14.9500 2.00000 84 -14.9406 2.00000 85 -14.8745 2.00000 86 -14.8701 2.00000 87 -14.7846 2.00000 88 -14.7783 2.00000 89 -14.6328 2.00000 90 -14.6109 2.00000 91 -14.5936 2.00000 92 -14.2155 2.00000 93 -14.1698 2.00000 94 -14.1587 2.00000 95 -13.2637 2.00000 96 -13.0446 2.00000 97 -13.0199 2.00000 98 -12.8352 2.00000 99 -12.4485 2.00000 100 -12.4173 2.00000 101 -12.2052 2.00000 102 -12.1845 2.00000 103 -12.0673 2.00000 104 -12.0129 2.00000 105 -11.8968 2.00000 106 -11.7671 2.00000 107 -11.6637 2.00000 108 -11.6454 2.00000 109 -11.6281 2.00000 110 -11.5884 2.00000 111 -11.5614 2.00000 112 -11.5001 2.00000 113 -11.2598 2.00000 114 -11.2037 2.00000 115 -11.1357 2.00000 116 -11.1059 2.00000 117 -11.0433 2.00000 118 -11.0186 2.00000 119 -10.9848 2.00000 120 -10.9511 2.00000 121 -10.7943 2.00000 122 -10.7409 2.00000 123 -10.6262 2.00000 124 -10.5943 2.00000 125 -10.4552 2.00000 126 -10.3703 2.00000 127 -10.2955 2.00000 128 -10.2620 2.00000 129 -10.0724 2.00000 130 -10.0591 2.00000 131 -9.9264 2.00000 132 -9.9101 2.00000 133 -9.8974 2.00000 134 -9.8772 2.00000 135 -9.8149 2.00000 136 -9.8037 2.00000 137 -9.7598 2.00000 138 -9.7563 2.00000 139 -9.7359 2.00000 140 -9.6572 2.00000 141 -9.6016 2.00000 142 -9.5965 2.00000 143 -9.5782 2.00000 144 -9.5569 2.00000 145 -9.5169 2.00000 146 -9.3219 2.00000 147 -9.1941 2.00000 148 -9.1828 2.00000 149 -9.1000 2.00000 150 -9.0296 2.00000 151 -9.0161 2.00000 152 -8.9254 2.00000 153 -8.9205 2.00000 154 -8.8918 2.00000 155 -8.8586 2.00000 156 -8.8318 2.00000 157 -8.8139 2.00000 158 -8.7046 2.00000 159 -8.6452 2.00000 160 -8.4530 2.00000 161 -8.4461 2.00000 162 -8.4093 2.00000 163 -8.0757 2.00000 164 -8.0355 2.00000 165 -7.9984 2.00000 166 -7.7159 2.00000 167 -7.6063 2.00000 168 -7.5870 2.00000 169 -7.5080 2.00000 170 -7.5014 2.00000 171 -7.4930 2.00000 172 -7.3550 2.00000 173 -7.2681 2.00000 174 -7.2676 2.00000 175 -7.1844 2.00000 176 -7.1826 2.00000 177 -7.1548 2.00000 178 -7.1242 2.00000 179 -7.1148 2.00000 180 -7.0814 2.00000 181 -7.0061 2.00000 182 -6.9332 2.00000 183 -6.9045 2.00000 184 -6.8720 2.00000 185 -6.8242 2.00000 186 -6.7614 2.00000 187 -6.7556 2.00000 188 -6.7436 2.00000 189 -6.7086 2.00000 190 -6.7085 2.00000 191 -6.7012 2.00000 192 -6.6072 2.00000 193 -6.5208 2.00000 194 -6.5125 2.00000 195 -6.5103 2.00000 196 -6.4919 2.00000 197 -6.4796 2.00000 198 -6.4013 2.00000 199 -6.4000 2.00000 200 -6.3904 2.00000 201 -6.2978 2.00000 202 -6.2970 2.00000 203 -6.2813 2.00000 204 -6.2400 2.00000 205 -6.2152 2.00000 206 -6.1791 2.00000 207 -6.0967 2.00000 208 -6.0438 2.00000 209 -6.0360 2.00000 210 -6.0179 2.00000 211 -6.0040 2.00000 212 -5.9840 2.00000 213 -5.9476 2.00000 214 -5.9365 2.00000 215 -5.8813 2.00000 216 -5.8295 2.00000 217 -5.7969 2.00000 218 -5.7223 2.00000 219 -5.7092 2.00000 220 -5.6782 2.00000 221 -5.6707 2.00000 222 -5.6606 2.00000 223 -5.6473 2.00000 224 -5.5936 2.00000 225 -5.5596 2.00000 226 -5.5329 2.00000 227 -5.4602 2.00000 228 -5.3987 2.00000 229 -5.3646 2.00000 230 -5.3445 2.00000 231 -5.3381 2.00000 232 -5.3308 2.00000 233 -5.2713 2.00000 234 -5.1766 2.00000 235 -5.1545 2.00000 236 -5.1172 2.00000 237 -5.1151 2.00000 238 -5.0656 2.00000 239 -5.0378 2.00000 240 -5.0364 2.00000 241 -5.0205 2.00000 242 -4.9949 2.00000 243 -4.8896 2.00000 244 -4.8892 2.00000 245 -4.8255 2.00000 246 -4.8058 2.00000 247 -4.7889 2.00000 248 -4.7528 2.00000 249 -4.7336 2.00000 250 -4.7253 2.00000 251 -4.7073 2.00000 252 -4.6751 2.00000 253 -4.6221 2.00000 254 -4.6040 2.00000 255 -4.5947 2.00000 256 -4.4624 2.00000 257 -4.4570 2.00000 258 -4.4416 2.00000 259 -4.4310 2.00000 260 -4.3435 2.00000 261 -4.3003 2.00000 262 -4.2833 2.00000 263 -4.2436 2.00000 264 -4.2181 2.00000 265 -4.2048 2.00000 266 -4.1594 2.00000 267 -4.1523 2.00000 268 -4.1307 2.00000 269 -4.1273 2.00000 270 -4.0984 2.00000 271 -4.0838 2.00000 272 -4.0071 2.00000 273 -3.9619 2.00000 274 -3.9340 2.00000 275 -3.8267 2.00000 276 -3.8125 2.00000 277 -3.6858 2.00000 278 -3.6435 2.00000 279 -3.5907 2.00000 280 -3.4755 2.00000 281 0.8506 0.00000 282 0.9416 0.00000 283 1.4026 0.00000 284 1.4480 0.00000 285 1.7359 0.00000 286 1.8316 0.00000 287 1.8803 0.00000 288 1.9141 0.00000 289 2.1590 0.00000 290 2.2407 0.00000 291 2.3161 0.00000 292 2.3699 0.00000 293 2.5994 0.00000 294 2.6501 0.00000 295 2.7184 0.00000 296 2.8292 0.00000 297 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----------------------------------------------------------------------------------- total drift: -0.041490 0.000000 0.302792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5110077522 eV energy without entropy= -677.5110077522 energy(sigma->0) = -677.51100775 d Force = 0.1397620E-02[ 0.124E-02, 0.156E-02] d Energy = 0.1402436E-02-0.482E-05 d Force = 0.9842454E+01[ 0.984E+01, 0.984E+01] d Ewald = 0.9842456E+01-0.171E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001402 1 .order -0.001398 -0.001556 -0.001240 (g-gl).g = 0.206E-01 g.g = 0.198E-01 gl.gl = 0.938E-02 g(Force) = 0.198E-01 g(Stress)= 0.000E+00 ortho =-0.932E-03 gamma = 2.19899 trial = 0.08784 opt step = 0.35138 (harmonic = 0.43222) maximal distance =0.01010637 next E = -677.513433 (d E = -0.00383) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2447781E-02 (-0.3127637E+00) number of electron 559.9999912 magnetization augmentation part 34.7556279 magnetization free energy = -0.668395929349E+03 energy without entropy= -0.668395929349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6345564E-02 (-0.7118284E-02) number of electron 559.9999912 magnetization augmentation part 34.7582001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 0.8899 free energy = -0.668402274913E+03 energy without entropy= -0.668402274913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3143221E-03 (-0.1392505E-03) number of electron 559.9999912 magnetization augmentation part 34.7564410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 1.0256 1.9201 free energy = -0.668401960591E+03 energy without entropy= -0.668401960591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8722767E-04 (-0.1329331E-03) number of electron 559.9999912 magnetization augmentation part 34.7548039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 2.2054 0.9187 0.8027 free energy = -0.668401873363E+03 energy without entropy= -0.668401873363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 349( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1193330E-06 (-0.2473110E-04) number of electron 559.9999912 magnetization augmentation part 34.7548039 magnetization free energy = -0.668401873244E+03 energy without entropy= -0.668401873244E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8414 2 -38.3925 3 -38.8070 4 -38.8070 5 -37.9229 6 -39.3972 7 -38.5953 8 -38.5953 9 -43.1973 10 -43.1973 11 -43.6100 12 -43.6100 13 -43.7948 14 -43.8718 15 -43.3500 16 -43.3500 17 -98.1047 18 -98.1047 19 -97.7819 20 -97.7819 21 -99.0931 22 -99.0931 23 -98.7143 24 -98.7143 25 -97.1565 26 -96.9210 27 -96.6809 28 -96.6809 29 -98.1011 30 -97.4408 31 -96.4883 32 -96.4883 33 -77.8027 34 -77.8027 35 -77.7098 36 -77.7098 37 -77.7546 38 -77.7546 39 -77.5029 40 -77.5029 41 -77.2858 42 -77.2858 43 -77.2691 44 -77.2691 45 -77.9364 46 -77.9364 47 -77.3409 48 -77.3409 49 -78.9238 50 -79.8770 51 -78.7622 52 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0.243E-12 -.899E-11 0.170E+02 0.000E+00 -.681E+02 0.707E-01 -.362E-11 -.904E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.11757 8.02780 3.71864 0.004149 0.000000 -0.001865 4.55633 8.02780 6.41604 0.009184 0.000000 0.027883 5.41907 13.33814 6.36266 0.004203 0.003849 -0.007491 5.41907 2.71746 6.36266 0.004203 -0.003849 -0.007491 1.48263 0.00000 8.20608 -0.005285 0.000000 -0.019562 3.01747 0.00000 3.28921 -0.015557 0.000000 0.012270 3.12821 4.75055 4.49781 0.005169 0.009878 -0.013737 3.12821 11.30505 4.49781 0.005169 -0.009878 -0.013737 8.88453 11.91942 5.27831 0.003351 0.000535 -0.002374 8.88453 4.13618 5.27831 0.003351 -0.000535 -0.002374 2.01543 3.48313 1.49144 0.035947 -0.039426 -0.000194 2.01543 12.57247 1.49144 0.035947 0.039426 -0.000194 1.32096 8.02780 1.33135 -0.044988 0.000000 -0.003149 6.05541 0.00000 1.43565 0.007976 0.000000 -0.013479 6.55767 11.79374 9.25989 -0.051097 0.029839 0.007096 6.55767 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0.000000 0.000929 4.09610 0.00000 5.93480 0.019610 0.000000 -0.003815 ----------------------------------------------------------------------------------- total drift: -0.038663 0.000000 0.234674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5133707095 eV energy without entropy= -677.5133707095 energy(sigma->0) = -677.51337071 d Force = 0.2339920E-02[ 0.961E-03, 0.372E-02] d Energy = 0.2362957E-02-0.230E-04 d Force = 0.2954476E+02[ 0.296E+02, 0.295E+02] d Ewald = 0.2954477E+02-0.530E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2267835E-03 (-0.3825697E-01) number of electron 559.9999914 magnetization augmentation part 34.7543825 magnetization free energy = -0.668401646579E+03 energy without entropy= -0.668401646579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8188352E-03 (-0.9127853E-03) number of electron 559.9999914 magnetization augmentation part 34.7554099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 free energy = -0.668402465415E+03 energy without entropy= -0.668402465415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 350( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3647766E-04 (-0.1652731E-04) number of electron 559.9999914 magnetization augmentation part 34.7554099 magnetization free energy = -0.668402428937E+03 energy without entropy= -0.668402428937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8421 2 -38.3938 3 -38.8067 4 -38.8067 5 -37.9218 6 -39.3961 7 -38.5955 8 -38.5955 9 -43.1968 10 -43.1968 11 -43.6088 12 -43.6088 13 -43.7948 14 -43.8712 15 -43.3500 16 -43.3500 17 -98.1039 18 -98.1039 19 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1.48689 -0.06319 -0.063263 -0.061689 0.002735 1.72720 14.56871 -0.06319 -0.063263 0.061689 0.002735 3.25353 1.88072 0.13717 0.055678 -0.007140 0.008468 3.25353 14.17488 0.13717 0.055678 0.007140 0.008468 8.01817 1.85582 4.04074 -0.013101 0.023589 -0.015294 8.01817 14.19978 4.04074 -0.013101 -0.023589 -0.015294 7.71970 3.05036 3.07607 0.024394 -0.023614 0.029499 7.71970 13.00524 3.07607 0.024394 0.023614 0.029499 5.46590 0.00000 5.14840 -0.006895 0.000000 0.002662 4.09639 0.00000 5.93490 0.019968 0.000000 -0.004224 ----------------------------------------------------------------------------------- total drift: -0.075940 0.000000 0.253342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5135192392 eV energy without entropy= -677.5135192392 energy(sigma->0) = -677.51351924 d Force = 0.1540028E-03[-0.271E-04, 0.335E-03] d Energy = 0.1485296E-03 0.547E-05 d Force = 0.1030582E+02[ 0.103E+02, 0.103E+02] d Ewald = 0.1030582E+02-0.970E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1671281E-02 (-0.1237216E-01) number of electron 559.9999916 magnetization augmentation part 34.7539085 magnetization free energy = -0.668404136696E+03 energy without entropy= -0.668404136696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2349114E-03 (-0.3313369E-03) number of electron 559.9999916 magnetization augmentation part 34.7543388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 1.0617 free energy = -0.668404371607E+03 energy without entropy= -0.668404371607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 351( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.2153709E-04 (-0.1175397E-04) number of electron 559.9999916 magnetization augmentation part 34.7543388 magnetization free energy = -0.668404350070E+03 energy without entropy= -0.668404350070E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8419 2 -38.3947 3 -38.8066 4 -38.8066 5 -37.9212 6 -39.3951 7 -38.5965 8 -38.5965 9 -43.1961 10 -43.1961 11 -43.6087 12 -43.6087 13 -43.7938 14 -43.8711 15 -43.3486 16 -43.3486 17 -98.1037 18 -98.1037 19 -97.7821 20 -97.7821 21 -99.0937 22 -99.0937 23 -98.7148 24 -98.7148 25 -97.1587 26 -96.9208 27 -96.6798 28 -96.6798 29 -98.0992 30 -97.4429 31 -96.4879 32 -96.4879 33 -77.8039 34 -77.8039 35 -77.7074 36 -77.7074 37 -77.7582 38 -77.7582 39 -77.5004 40 -77.5004 41 -77.2800 42 -77.2800 43 -77.2675 44 -77.2675 45 -77.9329 46 -77.9329 47 -77.3487 48 -77.3487 49 -78.9306 50 -79.8760 51 -78.7609 52 -78.7609 53 -77.0264 54 -77.0264 55 -78.6149 56 -78.6149 57 -78.7281 58 -78.7281 59 -79.0037 60 -78.5165 61 -78.5165 62 -78.4974 63 -78.4974 64 -78.6145 65 -78.6145 66 -78.8436 67 -78.8436 68 -78.6521 69 -78.6521 70 -78.1275 71 -78.1275 72 -78.7625 73 -78.7625 74 -78.1179 75 -78.1179 76 -79.9453 77 -76.8077 78 -79.2186 79 -79.2186 80 -77.7391 81 -77.7391 82 -79.4185 83 -79.4185 84 -79.4632 85 -79.4632 86 -78.5620 87 -42.8346 88 -41.8761 89 -42.5485 90 -43.9371 91 -41.6531 92 -41.6531 93 -42.1568 94 -42.1568 95 -40.8383 96 -40.8383 97 -40.9118 98 -40.9118 99 -41.8782 100 -41.8782 101 -41.5855 102 -41.5855 103 -42.1267 104 -42.1267 105 -41.5175 106 -41.5175 107 -42.0771 108 -42.6364 109 -42.4959 110 -44.0098 111 -40.8965 112 -40.7819 113 -41.9214 114 -41.9214 115 -42.6618 116 -42.6618 117 -41.6862 118 -41.6862 119 -41.4742 120 -41.4742 121 -42.4404 122 -42.4404 123 -42.9934 124 -42.9934 125 -42.8391 126 -42.8391 127 -42.3637 128 -42.3637 129 -42.4187 130 -42.3694 E-fermi : -3.1839 XC(G=0): -4.2185 alpha+bet : -3.3226 Fermi energy: -3.1838520904 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0275 2.00000 53 -22.0265 2.00000 54 -22.0055 2.00000 55 -22.0009 2.00000 56 -21.9863 2.00000 57 -21.9854 2.00000 58 -21.9061 2.00000 59 -21.8963 2.00000 60 -21.6900 2.00000 61 -21.6841 2.00000 62 -21.4859 2.00000 63 -17.7490 2.00000 64 -17.1031 2.00000 65 -16.7966 2.00000 66 -16.5670 2.00000 67 -16.4346 2.00000 68 -16.3613 2.00000 69 -16.2719 2.00000 70 -16.1084 2.00000 71 -15.6592 2.00000 72 -15.5993 2.00000 73 -15.5780 2.00000 74 -15.1126 2.00000 75 -15.1092 2.00000 76 -15.0825 2.00000 77 -15.0769 2.00000 78 -15.0680 2.00000 79 -15.0678 2.00000 80 -15.0493 2.00000 81 -15.0251 2.00000 82 -15.0158 2.00000 83 -14.9497 2.00000 84 -14.9480 2.00000 85 -14.8749 2.00000 86 -14.8721 2.00000 87 -14.7853 2.00000 88 -14.7840 2.00000 89 -14.6386 2.00000 90 -14.6182 2.00000 91 -14.6008 2.00000 92 -14.2112 2.00000 93 -14.1646 2.00000 94 -14.1530 2.00000 95 -13.2907 2.00000 96 -13.0807 2.00000 97 -13.0086 2.00000 98 -12.8117 2.00000 99 -12.4599 2.00000 100 -12.4276 2.00000 101 -12.2045 2.00000 102 -12.1875 2.00000 103 -12.0662 2.00000 104 -12.0099 2.00000 105 -11.8643 2.00000 106 -11.7469 2.00000 107 -11.6855 2.00000 108 -11.6586 2.00000 109 -11.6320 2.00000 110 -11.5836 2.00000 111 -11.5606 2.00000 112 -11.5102 2.00000 113 -11.2567 2.00000 114 -11.1979 2.00000 115 -11.1364 2.00000 116 -11.0986 2.00000 117 -11.0576 2.00000 118 -11.0087 2.00000 119 -11.0016 2.00000 120 -10.9485 2.00000 121 -10.8285 2.00000 122 -10.7444 2.00000 123 -10.5758 2.00000 124 -10.5742 2.00000 125 -10.4656 2.00000 126 -10.4284 2.00000 127 -10.3188 2.00000 128 -10.2390 2.00000 129 -10.0688 2.00000 130 -10.0532 2.00000 131 -9.9627 2.00000 132 -9.9228 2.00000 133 -9.8849 2.00000 134 -9.8655 2.00000 135 -9.7985 2.00000 136 -9.7865 2.00000 137 -9.7748 2.00000 138 -9.7524 2.00000 139 -9.7406 2.00000 140 -9.7109 2.00000 141 -9.6848 2.00000 142 -9.5485 2.00000 143 -9.5007 2.00000 144 -9.4231 2.00000 145 -9.4130 2.00000 146 -9.3483 2.00000 147 -9.1793 2.00000 148 -9.1652 2.00000 149 -9.1033 2.00000 150 -9.0627 2.00000 151 -9.0401 2.00000 152 -9.0133 2.00000 153 -8.9777 2.00000 154 -8.8897 2.00000 155 -8.8546 2.00000 156 -8.8454 2.00000 157 -8.8239 2.00000 158 -8.7193 2.00000 159 -8.6655 2.00000 160 -8.4749 2.00000 161 -8.4518 2.00000 162 -8.4032 2.00000 163 -8.0795 2.00000 164 -8.0383 2.00000 165 -7.9965 2.00000 166 -7.7222 2.00000 167 -7.6140 2.00000 168 -7.6052 2.00000 169 -7.5134 2.00000 170 -7.4820 2.00000 171 -7.4449 2.00000 172 -7.3675 2.00000 173 -7.2872 2.00000 174 -7.2604 2.00000 175 -7.2003 2.00000 176 -7.1928 2.00000 177 -7.1224 2.00000 178 -7.1155 2.00000 179 -7.1126 2.00000 180 -7.0834 2.00000 181 -7.0486 2.00000 182 -7.0051 2.00000 183 -6.9833 2.00000 184 -6.8956 2.00000 185 -6.8173 2.00000 186 -6.7710 2.00000 187 -6.7531 2.00000 188 -6.7352 2.00000 189 -6.7292 2.00000 190 -6.6619 2.00000 191 -6.6370 2.00000 192 -6.5703 2.00000 193 -6.4925 2.00000 194 -6.4919 2.00000 195 -6.4832 2.00000 196 -6.4623 2.00000 197 -6.4431 2.00000 198 -6.3883 2.00000 199 -6.3797 2.00000 200 -6.3721 2.00000 201 -6.2969 2.00000 202 -6.2868 2.00000 203 -6.2712 2.00000 204 -6.2507 2.00000 205 -6.2092 2.00000 206 -6.1906 2.00000 207 -6.1134 2.00000 208 -6.0702 2.00000 209 -6.0500 2.00000 210 -6.0485 2.00000 211 -6.0039 2.00000 212 -5.9773 2.00000 213 -5.9612 2.00000 214 -5.9477 2.00000 215 -5.8308 2.00000 216 -5.7929 2.00000 217 -5.7864 2.00000 218 -5.7511 2.00000 219 -5.7309 2.00000 220 -5.6665 2.00000 221 -5.6647 2.00000 222 -5.6591 2.00000 223 -5.5996 2.00000 224 -5.5590 2.00000 225 -5.5354 2.00000 226 -5.5056 2.00000 227 -5.4825 2.00000 228 -5.4174 2.00000 229 -5.3723 2.00000 230 -5.3523 2.00000 231 -5.3406 2.00000 232 -5.3290 2.00000 233 -5.2749 2.00000 234 -5.1794 2.00000 235 -5.1620 2.00000 236 -5.1389 2.00000 237 -5.1099 2.00000 238 -5.0780 2.00000 239 -5.0490 2.00000 240 -5.0439 2.00000 241 -5.0243 2.00000 242 -4.9814 2.00000 243 -4.9036 2.00000 244 -4.8911 2.00000 245 -4.8329 2.00000 246 -4.8059 2.00000 247 -4.7958 2.00000 248 -4.7566 2.00000 249 -4.7511 2.00000 250 -4.7240 2.00000 251 -4.7163 2.00000 252 -4.6595 2.00000 253 -4.6244 2.00000 254 -4.6072 2.00000 255 -4.5770 2.00000 256 -4.4617 2.00000 257 -4.4529 2.00000 258 -4.4440 2.00000 259 -4.3809 2.00000 260 -4.3194 2.00000 261 -4.3019 2.00000 262 -4.2840 2.00000 263 -4.2481 2.00000 264 -4.2168 2.00000 265 -4.2084 2.00000 266 -4.1536 2.00000 267 -4.1501 2.00000 268 -4.1165 2.00000 269 -4.1130 2.00000 270 -4.0789 2.00000 271 -4.0766 2.00000 272 -4.0142 2.00000 273 -4.0013 2.00000 274 -3.9676 2.00000 275 -3.8084 2.00000 276 -3.7978 2.00000 277 -3.6831 2.00000 278 -3.6501 2.00000 279 -3.5979 2.00000 280 -3.4710 2.00000 281 0.4459 0.00000 282 0.9714 0.00000 283 1.1499 0.00000 284 1.5316 0.00000 285 1.5826 0.00000 286 1.7798 0.00000 287 1.9504 0.00000 288 2.0849 0.00000 289 2.2708 0.00000 290 2.3975 0.00000 291 2.4107 0.00000 292 2.5708 0.00000 293 2.6581 0.00000 294 2.7513 0.00000 295 2.8502 0.00000 296 2.9519 0.00000 297 3.0225 0.00000 298 3.0787 0.00000 299 3.1091 0.00000 300 3.1249 0.00000 301 3.1360 0.00000 302 3.1522 0.00000 303 3.1878 0.00000 304 3.2610 0.00000 305 3.3090 0.00000 306 3.3536 0.00000 307 3.4155 0.00000 308 3.4413 0.00000 309 3.4538 0.00000 310 3.5254 0.00000 311 3.5618 0.00000 312 3.5724 0.00000 313 3.6116 0.00000 314 3.6705 0.00000 315 3.6829 0.00000 316 3.7243 0.00000 317 3.7260 0.00000 318 3.7351 0.00000 319 3.7937 0.00000 320 3.8070 0.00000 321 3.8885 0.00000 322 3.8910 0.00000 323 3.9293 0.00000 324 3.9376 0.00000 325 3.9781 0.00000 326 4.0478 0.00000 327 4.0521 0.00000 328 4.0690 0.00000 329 4.0891 0.00000 330 4.1129 0.00000 331 4.1259 0.00000 332 4.1453 0.00000 333 4.1953 0.00000 334 4.2217 0.00000 335 4.2846 0.00000 336 4.2922 0.00000 337 4.3198 0.00000 338 4.3211 0.00000 339 4.3349 0.00000 340 4.3517 0.00000 341 4.3650 0.00000 342 4.4113 0.00000 343 4.4424 0.00000 344 4.4629 0.00000 345 4.4788 0.00000 346 4.4931 0.00000 347 4.5377 0.00000 348 4.5930 0.00000 349 4.5995 0.00000 350 4.6422 0.00000 351 4.6624 0.00000 352 4.6690 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1209 2.00000 2 -31.5668 2.00000 3 -31.5340 2.00000 4 -31.5332 2.00000 5 -31.3527 2.00000 6 -31.3527 2.00000 7 -31.1203 2.00000 8 -30.6487 2.00000 9 -27.5577 2.00000 10 -27.5485 2.00000 11 -27.0700 2.00000 12 -27.0629 2.00000 13 -26.4969 2.00000 14 -26.4967 2.00000 15 -26.1431 2.00000 16 -26.1426 2.00000 17 -24.4632 2.00000 18 -24.4342 2.00000 19 -24.1369 2.00000 20 -24.1324 2.00000 21 -24.0557 2.00000 22 -24.0430 2.00000 23 -23.7153 2.00000 24 -23.7134 2.00000 25 -23.6255 2.00000 26 -23.6059 2.00000 27 -23.5284 2.00000 28 -23.5107 2.00000 29 -23.4357 2.00000 30 -23.3912 2.00000 31 -23.3273 2.00000 32 -23.3183 2.00000 33 -23.2699 2.00000 34 -23.2515 2.00000 35 -23.2497 2.00000 36 -23.1510 2.00000 37 -23.0438 2.00000 38 -23.0438 2.00000 39 -23.0312 2.00000 40 -22.9923 2.00000 41 -22.9920 2.00000 42 -22.8667 2.00000 43 -22.8572 2.00000 44 -22.8404 2.00000 45 -22.7724 2.00000 46 -22.5202 2.00000 47 -22.5187 2.00000 48 -22.4635 2.00000 49 -22.3938 2.00000 50 -22.3914 2.00000 51 -22.3907 2.00000 52 -22.0274 2.00000 53 -22.0262 2.00000 54 -22.0055 2.00000 55 -22.0015 2.00000 56 -21.9844 2.00000 57 -21.9828 2.00000 58 -21.9059 2.00000 59 -21.8962 2.00000 60 -21.6913 2.00000 61 -21.6857 2.00000 62 -21.4862 2.00000 63 -17.7491 2.00000 64 -17.1031 2.00000 65 -16.8041 2.00000 66 -16.5570 2.00000 67 -16.4342 2.00000 68 -16.3613 2.00000 69 -16.2722 2.00000 70 -16.1083 2.00000 71 -15.6592 2.00000 72 -15.5991 2.00000 73 -15.5780 2.00000 74 -15.1128 2.00000 75 -15.1080 2.00000 76 -15.0816 2.00000 77 -15.0758 2.00000 78 -15.0727 2.00000 79 -15.0668 2.00000 80 -15.0491 2.00000 81 -15.0302 2.00000 82 -15.0155 2.00000 83 -14.9525 2.00000 84 -14.9429 2.00000 85 -14.8760 2.00000 86 -14.8716 2.00000 87 -14.7868 2.00000 88 -14.7805 2.00000 89 -14.6396 2.00000 90 -14.6182 2.00000 91 -14.6013 2.00000 92 -14.2107 2.00000 93 -14.1647 2.00000 94 -14.1538 2.00000 95 -13.2743 2.00000 96 -13.0545 2.00000 97 -13.0270 2.00000 98 -12.8420 2.00000 99 -12.4600 2.00000 100 -12.4286 2.00000 101 -12.2057 2.00000 102 -12.1853 2.00000 103 -12.0655 2.00000 104 -12.0116 2.00000 105 -11.8728 2.00000 106 -11.7454 2.00000 107 -11.6686 2.00000 108 -11.6471 2.00000 109 -11.6295 2.00000 110 -11.5904 2.00000 111 -11.5623 2.00000 112 -11.5095 2.00000 113 -11.2624 2.00000 114 -11.1967 2.00000 115 -11.1448 2.00000 116 -11.1090 2.00000 117 -11.0453 2.00000 118 -11.0222 2.00000 119 -10.9908 2.00000 120 -10.9540 2.00000 121 -10.7963 2.00000 122 -10.7428 2.00000 123 -10.6281 2.00000 124 -10.5954 2.00000 125 -10.4563 2.00000 126 -10.3725 2.00000 127 -10.2977 2.00000 128 -10.2646 2.00000 129 -10.0746 2.00000 130 -10.0611 2.00000 131 -9.9263 2.00000 132 -9.9110 2.00000 133 -9.8988 2.00000 134 -9.8818 2.00000 135 -9.8179 2.00000 136 -9.8061 2.00000 137 -9.7617 2.00000 138 -9.7613 2.00000 139 -9.7408 2.00000 140 -9.6566 2.00000 141 -9.5997 2.00000 142 -9.5926 2.00000 143 -9.5761 2.00000 144 -9.5515 2.00000 145 -9.5141 2.00000 146 -9.3117 2.00000 147 -9.1910 2.00000 148 -9.1812 2.00000 149 -9.0979 2.00000 150 -9.0290 2.00000 151 -9.0175 2.00000 152 -8.9240 2.00000 153 -8.9190 2.00000 154 -8.8904 2.00000 155 -8.8584 2.00000 156 -8.8313 2.00000 157 -8.8132 2.00000 158 -8.7037 2.00000 159 -8.6443 2.00000 160 -8.4593 2.00000 161 -8.4457 2.00000 162 -8.4088 2.00000 163 -8.0776 2.00000 164 -8.0350 2.00000 165 -7.9975 2.00000 166 -7.7150 2.00000 167 -7.6082 2.00000 168 -7.5870 2.00000 169 -7.5095 2.00000 170 -7.5023 2.00000 171 -7.4893 2.00000 172 -7.3569 2.00000 173 -7.2685 2.00000 174 -7.2654 2.00000 175 -7.1843 2.00000 176 -7.1819 2.00000 177 -7.1542 2.00000 178 -7.1267 2.00000 179 -7.1146 2.00000 180 -7.0838 2.00000 181 -7.0084 2.00000 182 -6.9344 2.00000 183 -6.9028 2.00000 184 -6.8685 2.00000 185 -6.8269 2.00000 186 -6.7619 2.00000 187 -6.7532 2.00000 188 -6.7406 2.00000 189 -6.7078 2.00000 190 -6.7042 2.00000 191 -6.6997 2.00000 192 -6.6072 2.00000 193 -6.5140 2.00000 194 -6.5086 2.00000 195 -6.5029 2.00000 196 -6.4871 2.00000 197 -6.4747 2.00000 198 -6.3998 2.00000 199 -6.3982 2.00000 200 -6.3878 2.00000 201 -6.2977 2.00000 202 -6.2971 2.00000 203 -6.2810 2.00000 204 -6.2385 2.00000 205 -6.2125 2.00000 206 -6.1785 2.00000 207 -6.0983 2.00000 208 -6.0468 2.00000 209 -6.0384 2.00000 210 -6.0147 2.00000 211 -6.0030 2.00000 212 -5.9850 2.00000 213 -5.9462 2.00000 214 -5.9344 2.00000 215 -5.8805 2.00000 216 -5.8295 2.00000 217 -5.7962 2.00000 218 -5.7218 2.00000 219 -5.7197 2.00000 220 -5.6783 2.00000 221 -5.6705 2.00000 222 -5.6595 2.00000 223 -5.6437 2.00000 224 -5.6002 2.00000 225 -5.5577 2.00000 226 -5.5281 2.00000 227 -5.4624 2.00000 228 -5.4022 2.00000 229 -5.3610 2.00000 230 -5.3419 2.00000 231 -5.3399 2.00000 232 -5.3290 2.00000 233 -5.2765 2.00000 234 -5.1829 2.00000 235 -5.1553 2.00000 236 -5.1181 2.00000 237 -5.1164 2.00000 238 -5.0673 2.00000 239 -5.0418 2.00000 240 -5.0388 2.00000 241 -5.0197 2.00000 242 -4.9935 2.00000 243 -4.8942 2.00000 244 -4.8940 2.00000 245 -4.8276 2.00000 246 -4.8032 2.00000 247 -4.7880 2.00000 248 -4.7537 2.00000 249 -4.7376 2.00000 250 -4.7262 2.00000 251 -4.7052 2.00000 252 -4.6727 2.00000 253 -4.6188 2.00000 254 -4.6018 2.00000 255 -4.5909 2.00000 256 -4.4647 2.00000 257 -4.4579 2.00000 258 -4.4415 2.00000 259 -4.4335 2.00000 260 -4.3424 2.00000 261 -4.2953 2.00000 262 -4.2818 2.00000 263 -4.2394 2.00000 264 -4.2157 2.00000 265 -4.2010 2.00000 266 -4.1564 2.00000 267 -4.1536 2.00000 268 -4.1262 2.00000 269 -4.1257 2.00000 270 -4.0948 2.00000 271 -4.0848 2.00000 272 -4.0075 2.00000 273 -3.9625 2.00000 274 -3.9357 2.00000 275 -3.8224 2.00000 276 -3.8087 2.00000 277 -3.6824 2.00000 278 -3.6476 2.00000 279 -3.5953 2.00000 280 -3.4741 2.00000 281 0.8518 0.00000 282 0.9420 0.00000 283 1.4013 0.00000 284 1.4484 0.00000 285 1.7384 0.00000 286 1.8307 0.00000 287 1.8817 0.00000 288 1.9131 0.00000 289 2.1601 0.00000 290 2.2351 0.00000 291 2.3154 0.00000 292 2.3736 0.00000 293 2.5997 0.00000 294 2.6550 0.00000 295 2.7162 0.00000 296 2.8357 0.00000 297 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----------------------------------------------------------------------------------- 8.11859 8.02780 3.71961 0.006507 0.000000 -0.003309 4.55514 8.02780 6.41799 0.012064 0.000000 0.026044 5.42007 13.33773 6.36124 0.005883 0.003488 -0.008466 5.42007 2.71787 6.36124 0.005883 -0.003488 -0.008466 1.48281 0.00000 8.20589 -0.004960 0.000000 -0.021264 3.01706 0.00000 3.28847 -0.015271 0.000000 0.010912 3.12842 4.75077 4.49781 0.007619 0.010735 -0.013438 3.12842 11.30483 4.49781 0.007619 -0.010735 -0.013438 8.88398 11.91930 5.27722 0.005565 0.000294 -0.000495 8.88398 4.13630 5.27722 0.005565 -0.000294 -0.000495 2.01525 3.48309 1.49133 0.031993 -0.039928 -0.003400 2.01525 12.57251 1.49133 0.031993 0.039928 -0.003400 1.32169 8.02780 1.33031 -0.040314 0.000000 0.000999 6.05514 0.00000 1.43502 0.012336 0.000000 -0.008973 6.55725 11.79416 9.26080 -0.046467 0.031720 0.006691 6.55725 4.26144 9.26080 -0.046467 -0.031720 0.006691 8.43983 13.19150 8.12475 0.020290 -0.009230 0.000555 8.43983 2.86410 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0.000000 0.007497 1.74111 2.25692 3.99903 0.001612 -0.024105 0.010667 1.74111 13.79868 3.99903 0.001612 0.024105 0.010667 0.40414 2.39053 3.12705 -0.006283 0.002160 -0.000283 0.40414 13.66507 3.12705 -0.006283 -0.002160 -0.000283 4.35521 5.59826 0.65518 0.027151 0.016371 0.022406 4.35521 10.45734 0.65518 0.027151 -0.016371 0.022406 5.16108 6.67902 1.33830 -0.006241 -0.028122 -0.007395 5.16108 9.37658 1.33830 -0.006241 0.028122 -0.007395 1.72700 1.48636 -0.06298 -0.040199 -0.029200 0.003579 1.72700 14.56924 -0.06298 -0.040199 0.029200 0.003579 3.25401 1.88092 0.13705 0.031758 0.004648 0.002860 3.25401 14.17468 0.13705 0.031758 -0.004648 0.002860 8.01778 1.85608 4.04041 -0.016648 0.014685 -0.013138 8.01778 14.19952 4.04041 -0.016648 -0.014685 -0.013138 7.71959 3.05033 3.07602 0.012609 -0.018557 0.016623 7.71959 13.00527 3.07602 0.012609 0.018557 0.016623 5.46598 0.00000 5.14843 -0.005880 0.000000 0.000083 4.09668 0.00000 5.93491 0.013958 0.000000 -0.004881 ----------------------------------------------------------------------------------- total drift: -0.041489 0.000000 0.276466 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5153897588 eV energy without entropy= -677.5153897588 energy(sigma->0) = -677.51538976 d Force = 0.1869551E-02[ 0.155E-02, 0.218E-02] d Energy = 0.1870520E-02-0.968E-06 d Force = 0.6436720E+01[ 0.644E+01, 0.644E+01] d Ewald = 0.6436720E+01 0.832E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001871 1 .order -0.001870 -0.002185 -0.001554 (g-gl).g = 0.555E-02 g.g = 0.138E-01 gl.gl = 0.198E-01 g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho =-0.295E-03 gamma = 0.28075 trial = 0.15892 opt step = 0.55042 (harmonic = 0.55042) maximal distance =0.00455684 next E = -677.517303 (d E = -0.00378) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5083759E-03 (-0.7629231E-01) number of electron 559.9999921 magnetization augmentation part 34.7529379 magnetization free energy = -0.668404879983E+03 energy without entropy= -0.668404879983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1585721E-02 (-0.2117212E-02) number of electron 559.9999921 magnetization augmentation part 34.7538652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 1.0578 free energy = -0.668406465704E+03 energy without entropy= -0.668406465704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1769908E-03 (-0.7436763E-04) number of electron 559.9999921 magnetization augmentation part 34.7530495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 1.0083 1.6983 free energy = -0.668406288713E+03 energy without entropy= -0.668406288713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 352( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3095273E-04 (-0.3296942E-04) number of electron 559.9999921 magnetization augmentation part 34.7530495 magnetization free energy = -0.668406257761E+03 energy without entropy= -0.668406257761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8390 2 -38.3942 3 -38.8075 4 -38.8075 5 -37.9219 6 -39.3966 7 -38.6007 8 -38.6007 9 -43.1942 10 -43.1942 11 -43.6136 12 -43.6136 13 -43.7881 14 -43.8735 15 -43.3438 16 -43.3438 17 -98.1026 18 -98.1026 19 -97.7840 20 -97.7840 21 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-0.06247 0.017778 0.051630 0.005970 1.72650 14.57054 -0.06247 0.017778 -0.051630 0.005970 3.25521 1.88142 0.13674 -0.026484 0.033682 -0.010548 3.25521 14.17418 0.13674 -0.026484 -0.033682 -0.010548 8.01685 1.85674 4.03962 -0.025249 -0.008671 -0.007082 8.01685 14.19886 4.03962 -0.025249 0.008671 -0.007082 7.71932 3.05026 3.07590 -0.016398 -0.005745 -0.015268 7.71932 13.00534 3.07590 -0.016398 0.005745 -0.015268 5.46616 0.00000 5.14849 -0.002298 0.000000 -0.006118 4.09739 0.00000 5.93495 0.000261 0.000000 -0.005889 ----------------------------------------------------------------------------------- total drift: -0.072494 0.000000 0.248753 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5171686815 eV energy without entropy= -677.5171686815 energy(sigma->0) = -677.51716868 d Force = 0.1742130E-02[-0.344E-03, 0.383E-02] d Energy = 0.1778923E-02-0.368E-04 d Force = 0.1585252E+02[ 0.158E+02, 0.159E+02] d Ewald = 0.1585252E+02-0.106E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1852655E-02 (-0.2078631E-01) number of electron 559.9999923 magnetization augmentation part 34.7532043 magnetization free energy = -0.668408141368E+03 energy without entropy= -0.668408141368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4435560E-03 (-0.5737091E-03) number of electron 559.9999923 magnetization augmentation part 34.7530768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 0.9526 free energy = -0.668408584924E+03 energy without entropy= -0.668408584924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 353( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5097027E-04 (-0.2071616E-04) number of electron 559.9999923 magnetization augmentation part 34.7530768 magnetization free energy = -0.668408533954E+03 energy without entropy= -0.668408533954E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8382 2 -38.3930 3 -38.8077 4 -38.8077 5 -37.9230 6 -39.3977 7 -38.6013 8 -38.6013 9 -43.1935 10 -43.1935 11 -43.6131 12 -43.6131 13 -43.7870 14 -43.8743 15 -43.3418 16 -43.3418 17 -98.1018 18 -98.1018 19 -97.7844 20 -97.7844 21 -99.0913 22 -99.0913 23 -98.7205 24 -98.7205 25 -97.1588 26 -96.9169 27 -96.6858 28 -96.6858 29 -98.0961 30 -97.4574 31 -96.4857 32 -96.4857 33 -77.8134 34 -77.8134 35 -77.7000 36 -77.7000 37 -77.7577 38 -77.7577 39 -77.5016 40 -77.5016 41 -77.2651 42 -77.2651 43 -77.2734 44 -77.2734 45 -77.9295 46 -77.9295 47 -77.3544 48 -77.3544 49 -78.9300 50 -79.8695 51 -78.7590 52 -78.7590 53 -77.0289 54 -77.0289 55 -78.6126 56 -78.6126 57 -78.7278 58 -78.7278 59 -78.9971 60 -78.5399 61 -78.5399 62 -78.4982 63 -78.4982 64 -78.6183 65 -78.6183 66 -78.8328 67 -78.8328 68 -78.6598 69 -78.6598 70 -78.1213 71 -78.1213 72 -78.7599 73 -78.7599 74 -78.1104 75 -78.1104 76 -79.9580 77 -76.8088 78 -79.2232 79 -79.2232 80 -77.7429 81 -77.7429 82 -79.4149 83 -79.4149 84 -79.4641 85 -79.4641 86 -78.5619 87 -42.8411 88 -41.8757 89 -42.5390 90 -43.9388 91 -41.6541 92 -41.6541 93 -42.1552 94 -42.1552 95 -40.8385 96 -40.8385 97 -40.9114 98 -40.9114 99 -41.8792 100 -41.8792 101 -41.5823 102 -41.5823 103 -42.1294 104 -42.1294 105 -41.5205 106 -41.5205 107 -42.0681 108 -42.6393 109 -42.5209 110 -44.0219 111 -40.8976 112 -40.7780 113 -41.9060 114 -41.9060 115 -42.6695 116 -42.6695 117 -41.7013 118 -41.7013 119 -41.4759 120 -41.4759 121 -42.4047 122 -42.4047 123 -42.9760 124 -42.9760 125 -42.8456 126 -42.8456 127 -42.3713 128 -42.3713 129 -42.4199 130 -42.3728 E-fermi : -3.1846 XC(G=0): -4.2174 alpha+bet : -3.3226 Fermi energy: -3.1845530145 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0327 2.00000 53 -22.0322 2.00000 54 -22.0020 2.00000 55 -22.0000 2.00000 56 -21.9851 2.00000 57 -21.9843 2.00000 58 -21.9060 2.00000 59 -21.8936 2.00000 60 -21.6910 2.00000 61 -21.6848 2.00000 62 -21.4850 2.00000 63 -17.7460 2.00000 64 -17.1160 2.00000 65 -16.7970 2.00000 66 -16.5632 2.00000 67 -16.4395 2.00000 68 -16.3663 2.00000 69 -16.2699 2.00000 70 -16.1064 2.00000 71 -15.6615 2.00000 72 -15.6020 2.00000 73 -15.5809 2.00000 74 -15.1141 2.00000 75 -15.1109 2.00000 76 -15.0789 2.00000 77 -15.0769 2.00000 78 -15.0695 2.00000 79 -15.0666 2.00000 80 -15.0503 2.00000 81 -15.0227 2.00000 82 -15.0163 2.00000 83 -14.9540 2.00000 84 -14.9523 2.00000 85 -14.8782 2.00000 86 -14.8754 2.00000 87 -14.7890 2.00000 88 -14.7880 2.00000 89 -14.6368 2.00000 90 -14.6173 2.00000 91 -14.5988 2.00000 92 -14.2129 2.00000 93 -14.1664 2.00000 94 -14.1547 2.00000 95 -13.2887 2.00000 96 -13.0804 2.00000 97 -13.0159 2.00000 98 -12.8172 2.00000 99 -12.4595 2.00000 100 -12.4439 2.00000 101 -12.2058 2.00000 102 -12.1884 2.00000 103 -12.0685 2.00000 104 -12.0138 2.00000 105 -11.8399 2.00000 106 -11.7243 2.00000 107 -11.6901 2.00000 108 -11.6603 2.00000 109 -11.6335 2.00000 110 -11.5779 2.00000 111 -11.5532 2.00000 112 -11.5101 2.00000 113 -11.2563 2.00000 114 -11.1982 2.00000 115 -11.1363 2.00000 116 -11.0967 2.00000 117 -11.0593 2.00000 118 -11.0092 2.00000 119 -11.0008 2.00000 120 -10.9514 2.00000 121 -10.8300 2.00000 122 -10.7470 2.00000 123 -10.5766 2.00000 124 -10.5722 2.00000 125 -10.4682 2.00000 126 -10.4259 2.00000 127 -10.3168 2.00000 128 -10.2383 2.00000 129 -10.0706 2.00000 130 -10.0538 2.00000 131 -9.9651 2.00000 132 -9.9239 2.00000 133 -9.8844 2.00000 134 -9.8692 2.00000 135 -9.7999 2.00000 136 -9.7918 2.00000 137 -9.7753 2.00000 138 -9.7535 2.00000 139 -9.7308 2.00000 140 -9.7085 2.00000 141 -9.6827 2.00000 142 -9.5488 2.00000 143 -9.5019 2.00000 144 -9.4283 2.00000 145 -9.4182 2.00000 146 -9.3475 2.00000 147 -9.1773 2.00000 148 -9.1665 2.00000 149 -9.1027 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2.00000 200 -6.3700 2.00000 201 -6.2987 2.00000 202 -6.2892 2.00000 203 -6.2711 2.00000 204 -6.2514 2.00000 205 -6.2089 2.00000 206 -6.1931 2.00000 207 -6.1133 2.00000 208 -6.0693 2.00000 209 -6.0509 2.00000 210 -6.0497 2.00000 211 -6.0048 2.00000 212 -5.9787 2.00000 213 -5.9560 2.00000 214 -5.9486 2.00000 215 -5.8318 2.00000 216 -5.7927 2.00000 217 -5.7849 2.00000 218 -5.7484 2.00000 219 -5.7290 2.00000 220 -5.6664 2.00000 221 -5.6633 2.00000 222 -5.6589 2.00000 223 -5.5986 2.00000 224 -5.5581 2.00000 225 -5.5366 2.00000 226 -5.5050 2.00000 227 -5.4811 2.00000 228 -5.4158 2.00000 229 -5.3738 2.00000 230 -5.3538 2.00000 231 -5.3426 2.00000 232 -5.3383 2.00000 233 -5.2729 2.00000 234 -5.1777 2.00000 235 -5.1656 2.00000 236 -5.1419 2.00000 237 -5.1172 2.00000 238 -5.0813 2.00000 239 -5.0494 2.00000 240 -5.0437 2.00000 241 -5.0311 2.00000 242 -4.9922 2.00000 243 -4.9030 2.00000 244 -4.8909 2.00000 245 -4.8335 2.00000 246 -4.8089 2.00000 247 -4.7937 2.00000 248 -4.7561 2.00000 249 -4.7482 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0.00000 301 3.1350 0.00000 302 3.1520 0.00000 303 3.1871 0.00000 304 3.2650 0.00000 305 3.3122 0.00000 306 3.3554 0.00000 307 3.4169 0.00000 308 3.4358 0.00000 309 3.4528 0.00000 310 3.5294 0.00000 311 3.5665 0.00000 312 3.5707 0.00000 313 3.6113 0.00000 314 3.6671 0.00000 315 3.6834 0.00000 316 3.7267 0.00000 317 3.7271 0.00000 318 3.7373 0.00000 319 3.7911 0.00000 320 3.8103 0.00000 321 3.8840 0.00000 322 3.8947 0.00000 323 3.9273 0.00000 324 3.9406 0.00000 325 3.9810 0.00000 326 4.0508 0.00000 327 4.0530 0.00000 328 4.0671 0.00000 329 4.0874 0.00000 330 4.1103 0.00000 331 4.1266 0.00000 332 4.1443 0.00000 333 4.1983 0.00000 334 4.2201 0.00000 335 4.2864 0.00000 336 4.2924 0.00000 337 4.3174 0.00000 338 4.3210 0.00000 339 4.3319 0.00000 340 4.3517 0.00000 341 4.3640 0.00000 342 4.4062 0.00000 343 4.4439 0.00000 344 4.4656 0.00000 345 4.4758 0.00000 346 4.4964 0.00000 347 4.5382 0.00000 348 4.5943 0.00000 349 4.5983 0.00000 350 4.6404 0.00000 351 4.6589 0.00000 352 4.6650 0.00000 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-22.4728 2.00000 49 -22.4035 2.00000 50 -22.3887 2.00000 51 -22.3880 2.00000 52 -22.0323 2.00000 53 -22.0316 2.00000 54 -22.0026 2.00000 55 -22.0008 2.00000 56 -21.9830 2.00000 57 -21.9819 2.00000 58 -21.9059 2.00000 59 -21.8935 2.00000 60 -21.6922 2.00000 61 -21.6865 2.00000 62 -21.4852 2.00000 63 -17.7461 2.00000 64 -17.1160 2.00000 65 -16.8043 2.00000 66 -16.5533 2.00000 67 -16.4392 2.00000 68 -16.3663 2.00000 69 -16.2702 2.00000 70 -16.1063 2.00000 71 -15.6615 2.00000 72 -15.6018 2.00000 73 -15.5809 2.00000 74 -15.1141 2.00000 75 -15.1099 2.00000 76 -15.0790 2.00000 77 -15.0743 2.00000 78 -15.0725 2.00000 79 -15.0676 2.00000 80 -15.0500 2.00000 81 -15.0278 2.00000 82 -15.0164 2.00000 83 -14.9570 2.00000 84 -14.9469 2.00000 85 -14.8794 2.00000 86 -14.8749 2.00000 87 -14.7905 2.00000 88 -14.7845 2.00000 89 -14.6378 2.00000 90 -14.6173 2.00000 91 -14.5993 2.00000 92 -14.2125 2.00000 93 -14.1664 2.00000 94 -14.1555 2.00000 95 -13.2713 2.00000 96 -13.0530 2.00000 97 -13.0354 2.00000 98 -12.8489 2.00000 99 -12.4596 2.00000 100 -12.4447 2.00000 101 -12.2069 2.00000 102 -12.1860 2.00000 103 -12.0680 2.00000 104 -12.0158 2.00000 105 -11.8492 2.00000 106 -11.7251 2.00000 107 -11.6722 2.00000 108 -11.6459 2.00000 109 -11.6314 2.00000 110 -11.5848 2.00000 111 -11.5548 2.00000 112 -11.5094 2.00000 113 -11.2619 2.00000 114 -11.1970 2.00000 115 -11.1447 2.00000 116 -11.1076 2.00000 117 -11.0465 2.00000 118 -11.0215 2.00000 119 -10.9909 2.00000 120 -10.9568 2.00000 121 -10.7987 2.00000 122 -10.7451 2.00000 123 -10.6280 2.00000 124 -10.5946 2.00000 125 -10.4576 2.00000 126 -10.3695 2.00000 127 -10.2956 2.00000 128 -10.2649 2.00000 129 -10.0769 2.00000 130 -10.0622 2.00000 131 -9.9277 2.00000 132 -9.9114 2.00000 133 -9.8999 2.00000 134 -9.8870 2.00000 135 -9.8174 2.00000 136 -9.8054 2.00000 137 -9.7645 2.00000 138 -9.7607 2.00000 139 -9.7322 2.00000 140 -9.6576 2.00000 141 -9.6024 2.00000 142 -9.5924 2.00000 143 -9.5794 2.00000 144 -9.5554 2.00000 145 -9.5145 2.00000 146 -9.3111 2.00000 147 -9.1922 2.00000 148 -9.1799 2.00000 149 -9.0969 2.00000 150 -9.0275 2.00000 151 -9.0075 2.00000 152 -8.9239 2.00000 153 -8.9211 2.00000 154 -8.8917 2.00000 155 -8.8592 2.00000 156 -8.8337 2.00000 157 -8.8161 2.00000 158 -8.7053 2.00000 159 -8.6460 2.00000 160 -8.4585 2.00000 161 -8.4473 2.00000 162 -8.4097 2.00000 163 -8.0764 2.00000 164 -8.0347 2.00000 165 -7.9979 2.00000 166 -7.7169 2.00000 167 -7.6072 2.00000 168 -7.5904 2.00000 169 -7.5104 2.00000 170 -7.5008 2.00000 171 -7.4896 2.00000 172 -7.3546 2.00000 173 -7.2732 2.00000 174 -7.2722 2.00000 175 -7.1836 2.00000 176 -7.1826 2.00000 177 -7.1551 2.00000 178 -7.1245 2.00000 179 -7.1113 2.00000 180 -7.0813 2.00000 181 -7.0104 2.00000 182 -6.9350 2.00000 183 -6.9033 2.00000 184 -6.8690 2.00000 185 -6.8302 2.00000 186 -6.7644 2.00000 187 -6.7535 2.00000 188 -6.7424 2.00000 189 -6.7081 2.00000 190 -6.7046 2.00000 191 -6.7011 2.00000 192 -6.6111 2.00000 193 -6.5124 2.00000 194 -6.5072 2.00000 195 -6.5011 2.00000 196 -6.4895 2.00000 197 -6.4728 2.00000 198 -6.4014 2.00000 199 -6.3995 2.00000 200 -6.3878 2.00000 201 -6.3002 2.00000 202 -6.2986 2.00000 203 -6.2819 2.00000 204 -6.2385 2.00000 205 -6.2125 2.00000 206 -6.1811 2.00000 207 -6.0978 2.00000 208 -6.0466 2.00000 209 -6.0392 2.00000 210 -6.0157 2.00000 211 -6.0018 2.00000 212 -5.9805 2.00000 213 -5.9493 2.00000 214 -5.9368 2.00000 215 -5.8812 2.00000 216 -5.8288 2.00000 217 -5.7952 2.00000 218 -5.7216 2.00000 219 -5.7188 2.00000 220 -5.6759 2.00000 221 -5.6693 2.00000 222 -5.6584 2.00000 223 -5.6432 2.00000 224 -5.5993 2.00000 225 -5.5585 2.00000 226 -5.5274 2.00000 227 -5.4604 2.00000 228 -5.3997 2.00000 229 -5.3625 2.00000 230 -5.3427 2.00000 231 -5.3422 2.00000 232 -5.3378 2.00000 233 -5.2752 2.00000 234 -5.1812 2.00000 235 -5.1603 2.00000 236 -5.1240 2.00000 237 -5.1200 2.00000 238 -5.0688 2.00000 239 -5.0423 2.00000 240 -5.0398 2.00000 241 -5.0266 2.00000 242 -5.0043 2.00000 243 -4.8936 2.00000 244 -4.8935 2.00000 245 -4.8263 2.00000 246 -4.8080 2.00000 247 -4.7873 2.00000 248 -4.7519 2.00000 249 -4.7365 2.00000 250 -4.7285 2.00000 251 -4.7057 2.00000 252 -4.6730 2.00000 253 -4.6220 2.00000 254 -4.6047 2.00000 255 -4.5931 2.00000 256 -4.4672 2.00000 257 -4.4538 2.00000 258 -4.4367 2.00000 259 -4.4304 2.00000 260 -4.3409 2.00000 261 -4.2963 2.00000 262 -4.2804 2.00000 263 -4.2404 2.00000 264 -4.2146 2.00000 265 -4.2010 2.00000 266 -4.1587 2.00000 267 -4.1537 2.00000 268 -4.1246 2.00000 269 -4.1238 2.00000 270 -4.0949 2.00000 271 -4.0839 2.00000 272 -4.0100 2.00000 273 -3.9677 2.00000 274 -3.9376 2.00000 275 -3.8248 2.00000 276 -3.8111 2.00000 277 -3.6795 2.00000 278 -3.6435 2.00000 279 -3.5912 2.00000 280 -3.4751 2.00000 281 0.8505 0.00000 282 0.9425 0.00000 283 1.4035 0.00000 284 1.4473 0.00000 285 1.7375 0.00000 286 1.8318 0.00000 287 1.8841 0.00000 288 1.9144 0.00000 289 2.1640 0.00000 290 2.2382 0.00000 291 2.3150 0.00000 292 2.3782 0.00000 293 2.6042 0.00000 294 2.6559 0.00000 295 2.7168 0.00000 296 2.8369 0.00000 297 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0.013490 0.000000 0.013051 1.74124 2.25660 3.99907 -0.009090 -0.019012 -0.033868 1.74124 13.79900 3.99907 -0.009090 0.019012 -0.033868 0.40431 2.38875 3.12606 -0.016239 0.006573 -0.006317 0.40431 13.66685 3.12606 -0.016239 -0.006573 -0.006317 4.35704 5.59902 0.65582 0.008485 -0.024579 0.016518 4.35704 10.45658 0.65582 0.008485 0.024579 0.016518 5.16342 6.67754 1.33752 -0.003404 -0.015757 -0.006762 5.16342 9.37806 1.33752 -0.003404 0.015757 -0.006762 1.72642 1.48489 -0.06219 0.029754 0.063677 0.004977 1.72642 14.57071 -0.06219 0.029754 -0.063677 0.004977 3.25554 1.88192 0.13652 -0.028120 0.032807 -0.011921 3.25554 14.17368 0.13652 -0.028120 -0.032807 -0.011921 8.01621 1.85697 4.03920 -0.023570 -0.011285 -0.004670 8.01621 14.19863 4.03920 -0.023570 0.011285 -0.004670 7.71906 3.05018 3.07572 -0.011885 -0.002954 -0.013617 7.71906 13.00542 3.07572 -0.011885 0.002954 -0.013617 5.46622 0.00000 5.14847 -0.000026 0.000000 -0.008304 4.09772 0.00000 5.93491 0.000730 0.000000 -0.004981 ----------------------------------------------------------------------------------- total drift: -0.091656 0.000000 0.305134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5190904751 eV energy without entropy= -677.5190904751 energy(sigma->0) = -677.51909048 d Force = 0.1881390E-02[ 0.160E-02, 0.216E-02] d Energy = 0.1921794E-02-0.404E-04 d Force = 0.5650541E+01[ 0.565E+01, 0.565E+01] d Ewald = 0.5650541E+01 0.119E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001922 1 .order -0.001881 -0.002160 -0.001602 (g-gl).g = 0.147E-01 g.g = 0.137E-01 gl.gl = 0.138E-01 g(Force) = 0.137E-01 g(Stress)= 0.000E+00 ortho =-0.879E-03 gamma = 1.05933 trial = 0.16900 opt step = 0.65429 (harmonic = 0.65429) maximal distance =0.00641351 next E = -677.521351 (d E = -0.00418) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3958690E-03 (-0.1699455E+00) number of electron 559.9999931 magnetization augmentation part 34.7548435 magnetization free energy = -0.668408189055E+03 energy without entropy= -0.668408189055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3354950E-02 (-0.4483243E-02) number of electron 559.9999931 magnetization augmentation part 34.7541928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.668411544005E+03 energy without entropy= -0.668411544005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3843683E-03 (-0.1509891E-03) number of electron 559.9999931 magnetization augmentation part 34.7543134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 0.9747 1.7303 free energy = -0.668411159636E+03 energy without entropy= -0.668411159636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5045742E-04 (-0.1080765E-03) number of electron 559.9999931 magnetization augmentation part 34.7539119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 1.9918 0.9014 0.9014 free energy = -0.668411109179E+03 energy without entropy= -0.668411109179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 354( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1775521E-04 (-0.1777772E-04) number of electron 559.9999931 magnetization augmentation part 34.7539119 magnetization free energy = -0.668411091424E+03 energy without entropy= -0.668411091424E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8383 2 -38.3881 3 -38.8081 4 -38.8081 5 -37.9279 6 -39.4001 7 -38.5994 8 -38.5994 9 -43.1925 10 -43.1925 11 -43.6040 12 -43.6040 13 -43.7859 14 -43.8727 15 -43.3341 16 -43.3341 17 -98.1005 18 -98.1005 19 -97.7896 20 -97.7896 21 -99.0832 22 -99.0832 23 -98.7222 24 -98.7222 25 -97.1552 26 -96.9163 27 -96.6925 28 -96.6925 29 -98.1026 30 -97.4625 31 -96.4815 32 -96.4815 33 -77.8259 34 -77.8259 35 -77.6990 36 -77.6990 37 -77.7465 38 -77.7465 39 -77.5053 40 -77.5053 41 -77.2640 42 -77.2640 43 -77.2884 44 -77.2884 45 -77.9321 46 -77.9321 47 -77.3437 48 -77.3437 49 -78.9294 50 -79.8603 51 -78.7566 52 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XC(G=0): -4.2211 alpha+bet : -3.3226 Fermi energy: -3.1850755896 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1258 2.00000 2 -31.5631 2.00000 3 -31.5355 2.00000 4 -31.5348 2.00000 5 -31.3554 2.00000 6 -31.3553 2.00000 7 -31.1137 2.00000 8 -30.6554 2.00000 9 -27.5557 2.00000 10 -27.5466 2.00000 11 -27.0699 2.00000 12 -27.0629 2.00000 13 -26.4938 2.00000 14 -26.4936 2.00000 15 -26.1483 2.00000 16 -26.1479 2.00000 17 -24.4914 2.00000 18 -24.4114 2.00000 19 -24.1395 2.00000 20 -24.1353 2.00000 21 -24.0310 2.00000 22 -24.0176 2.00000 23 -23.7171 2.00000 24 -23.7160 2.00000 25 -23.6317 2.00000 26 -23.5832 2.00000 27 -23.5211 2.00000 28 -23.5041 2.00000 29 -23.4323 2.00000 30 -23.3876 2.00000 31 -23.3249 2.00000 32 -23.3159 2.00000 33 -23.2760 2.00000 34 -23.2587 2.00000 35 -23.2568 2.00000 36 -23.1543 2.00000 37 -23.0549 2.00000 38 -23.0547 2.00000 39 -23.0336 2.00000 40 -22.9949 2.00000 41 -22.9935 2.00000 42 -22.8710 2.00000 43 -22.8549 2.00000 44 -22.8296 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0.284E-12 -.154E-12 -.126E-11 0.166E+02 0.000E+00 -.661E+02 0.115E-01 0.387E-11 0.180E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12132 8.02780 3.72142 0.002952 0.000000 -0.010001 4.55332 8.02780 6.42407 0.016109 0.000000 0.019285 5.42274 13.33707 6.35756 0.012282 0.002472 -0.003903 5.42274 2.71853 6.35756 0.012282 -0.002472 -0.003903 1.48295 0.00000 8.20417 -0.003919 0.000000 -0.017248 3.01523 0.00000 3.28760 -0.003289 0.000000 0.004692 3.12944 4.75196 4.49701 0.012356 0.011131 -0.004247 3.12944 11.30364 4.49701 0.012356 -0.011131 -0.004247 8.88310 11.91901 5.27472 0.005305 -0.013380 -0.003408 8.88310 4.13659 5.27472 0.005305 0.013380 -0.003408 2.01678 3.48050 1.49082 0.005140 0.008593 -0.009993 2.01678 12.57510 1.49082 0.005140 -0.008593 -0.009993 1.32085 8.02780 1.32808 0.010135 0.000000 0.018604 6.05555 0.00000 1.43325 -0.000183 0.000000 0.005546 6.55378 11.79711 9.26332 0.052034 0.031562 0.012760 6.55378 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5.14841 0.005722 0.000000 -0.013035 4.09867 0.00000 5.93482 0.002090 0.000000 -0.000859 ----------------------------------------------------------------------------------- total drift: -0.096024 0.000000 0.246768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5206312210 eV energy without entropy= -677.5206312210 energy(sigma->0) = -677.52063122 d Force = 0.1679467E-02[-0.124E-02, 0.460E-02] d Energy = 0.1540746E-02 0.139E-03 d Force = 0.1622754E+02[ 0.162E+02, 0.162E+02] d Ewald = 0.1622754E+02-0.653E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1845316E-03 (-0.7791162E-02) number of electron 559.9999929 magnetization augmentation part 34.7535574 magnetization free energy = -0.668410924647E+03 energy without entropy= -0.668410924647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1505803E-03 (-0.1998301E-03) number of electron 559.9999929 magnetization augmentation part 34.7538022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9054 0.9054 free energy = -0.668411075228E+03 energy without entropy= -0.668411075228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 355( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.1776493E-04 (-0.5574654E-05) number of electron 559.9999929 magnetization augmentation part 34.7538022 magnetization free energy = -0.668411057463E+03 energy without entropy= -0.668411057463E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8376 2 -38.3884 3 -38.8080 4 -38.8080 5 -37.9287 6 -39.4006 7 -38.5992 8 -38.5992 9 -43.1923 10 -43.1923 11 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0.000331 0.005608 1.72623 1.48450 -0.06155 0.058731 0.092244 0.003716 1.72623 14.57110 -0.06155 0.058731 -0.092244 0.003716 3.25628 1.88306 0.13601 -0.031045 0.030715 -0.013774 3.25628 14.17254 0.13601 -0.031045 -0.030715 -0.013774 8.01478 1.85748 4.03825 -0.019105 -0.016170 0.002413 8.01478 14.19812 4.03825 -0.019105 0.016170 0.002413 7.71847 3.05000 3.07531 -0.001030 0.003818 -0.007640 7.71847 13.00560 3.07531 -0.001030 -0.003818 -0.007640 5.46637 0.00000 5.14842 0.004463 0.000000 -0.011794 4.09846 0.00000 5.93484 0.002169 0.000000 -0.001768 ----------------------------------------------------------------------------------- total drift: -0.107453 0.000000 0.244785 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5208132968 eV energy without entropy= -677.5208132968 energy(sigma->0) = -677.52081330 d Force = 0.1749306E-03[ 0.858E-04, 0.264E-03] d Energy = 0.1820758E-03-0.715E-05 d Force =-0.3450098E+01[-0.345E+01,-0.345E+01] d Ewald =-0.3450098E+01-0.666E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1778769E-02 (-0.2250770E-01) number of electron 559.9999933 magnetization augmentation part 34.7559292 magnetization free energy = -0.668412853997E+03 energy without entropy= -0.668412853997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4896368E-03 (-0.5851041E-03) number of electron 559.9999933 magnetization augmentation part 34.7552902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 1.0152 free energy = -0.668413343634E+03 energy without entropy= -0.668413343634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 356( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4869953E-04 (-0.1502306E-04) number of electron 559.9999933 magnetization augmentation part 34.7552902 magnetization free energy = -0.668413294934E+03 energy without entropy= -0.668413294934E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8377 2 -38.3882 3 -38.8086 4 -38.8086 5 -37.9286 6 -39.4025 7 -38.5995 8 -38.5995 9 -43.1916 10 -43.1916 11 -43.6078 12 -43.6078 13 -43.7848 14 -43.8750 15 -43.3354 16 -43.3354 17 -98.1008 18 -98.1008 19 -97.7883 20 -97.7883 21 -99.0833 22 -99.0833 23 -98.7226 24 -98.7226 25 -97.1554 26 -96.9147 27 -96.6896 28 -96.6896 29 -98.1049 30 -97.4578 31 -96.4818 32 -96.4818 33 -77.8254 34 -77.8254 35 -77.7012 36 -77.7012 37 -77.7492 38 -77.7492 39 -77.5022 40 -77.5022 41 -77.2649 42 -77.2649 43 -77.2850 44 -77.2850 45 -77.9312 46 -77.9312 47 -77.3425 48 -77.3425 49 -78.9316 50 -79.8573 51 -78.7554 52 -78.7554 53 -77.0356 54 -77.0356 55 -78.6164 56 -78.6164 57 -78.7275 58 -78.7275 59 -78.9835 60 -78.5307 61 -78.5307 62 -78.4853 63 -78.4853 64 -78.6076 65 -78.6076 66 -78.8355 67 -78.8355 68 -78.6549 69 -78.6549 70 -78.1304 71 -78.1304 72 -78.7549 73 -78.7549 74 -78.1259 75 -78.1259 76 -79.9653 77 -76.8104 78 -79.2295 79 -79.2295 80 -77.7372 81 -77.7372 82 -79.4143 83 -79.4143 84 -79.4709 85 -79.4709 86 -78.5655 87 -42.8415 88 -41.8693 89 -42.5245 90 -43.9160 91 -41.6515 92 -41.6515 93 -42.1498 94 -42.1498 95 -40.8478 96 -40.8478 97 -40.9146 98 -40.9146 99 -41.8810 100 -41.8810 101 -41.5906 102 -41.5906 103 -42.1323 104 -42.1323 105 -41.5179 106 -41.5179 107 -42.0546 108 -42.6121 109 -42.5322 110 -44.0291 111 -40.9026 112 -40.7847 113 -41.9161 114 -41.9161 115 -42.6694 116 -42.6694 117 -41.6854 118 -41.6854 119 -41.4713 120 -41.4713 121 -42.4197 122 -42.4197 123 -42.9817 124 -42.9817 125 -42.8484 126 -42.8484 127 -42.3739 128 -42.3739 129 -42.4204 130 -42.3747 E-fermi : -3.1844 XC(G=0): -4.2215 alpha+bet : -3.3226 Fermi energy: -3.1843514833 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1283 2.00000 2 -31.5626 2.00000 3 -31.5360 2.00000 4 -31.5352 2.00000 5 -31.3555 2.00000 6 -31.3554 2.00000 7 -31.1137 2.00000 8 -30.6560 2.00000 9 -27.5557 2.00000 10 -27.5465 2.00000 11 -27.0748 2.00000 12 -27.0677 2.00000 13 -26.4943 2.00000 14 -26.4942 2.00000 15 -26.1499 2.00000 16 -26.1496 2.00000 17 -24.4889 2.00000 18 -24.4100 2.00000 19 -24.1373 2.00000 20 -24.1331 2.00000 21 -24.0488 2.00000 22 -24.0354 2.00000 23 -23.7231 2.00000 24 -23.7222 2.00000 25 -23.6306 2.00000 26 -23.5799 2.00000 27 -23.5217 2.00000 28 -23.5038 2.00000 29 -23.4317 2.00000 30 -23.3876 2.00000 31 -23.3238 2.00000 32 -23.3151 2.00000 33 -23.2749 2.00000 34 -23.2563 2.00000 35 -23.2545 2.00000 36 -23.1547 2.00000 37 -23.0514 2.00000 38 -23.0513 2.00000 39 -23.0335 2.00000 40 -22.9915 2.00000 41 -22.9906 2.00000 42 -22.8714 2.00000 43 -22.8646 2.00000 44 -22.8441 2.00000 45 -22.7728 2.00000 46 -22.5129 2.00000 47 -22.5115 2.00000 48 -22.4668 2.00000 49 -22.3975 2.00000 50 -22.3926 2.00000 51 -22.3919 2.00000 52 -22.0470 2.00000 53 -22.0467 2.00000 54 -22.0076 2.00000 55 -22.0038 2.00000 56 -21.9848 2.00000 57 -21.9839 2.00000 58 -21.9009 2.00000 59 -21.8906 2.00000 60 -21.6967 2.00000 61 -21.6907 2.00000 62 -21.4897 2.00000 63 -17.7547 2.00000 64 -17.1170 2.00000 65 -16.7935 2.00000 66 -16.5606 2.00000 67 -16.4429 2.00000 68 -16.3696 2.00000 69 -16.2662 2.00000 70 -16.1027 2.00000 71 -15.6662 2.00000 72 -15.6068 2.00000 73 -15.5849 2.00000 74 -15.1138 2.00000 75 -15.1108 2.00000 76 -15.0788 2.00000 77 -15.0777 2.00000 78 -15.0707 2.00000 79 -15.0664 2.00000 80 -15.0511 2.00000 81 -15.0221 2.00000 82 -15.0164 2.00000 83 -14.9519 2.00000 84 -14.9503 2.00000 85 -14.8770 2.00000 86 -14.8742 2.00000 87 -14.7873 2.00000 88 -14.7863 2.00000 89 -14.6322 2.00000 90 -14.6123 2.00000 91 -14.5945 2.00000 92 -14.2181 2.00000 93 -14.1718 2.00000 94 -14.1599 2.00000 95 -13.2813 2.00000 96 -13.0730 2.00000 97 -13.0131 2.00000 98 -12.8144 2.00000 99 -12.4533 2.00000 100 -12.4454 2.00000 101 -12.2076 2.00000 102 -12.1897 2.00000 103 -12.0718 2.00000 104 -12.0189 2.00000 105 -11.8530 2.00000 106 -11.7368 2.00000 107 -11.6861 2.00000 108 -11.6576 2.00000 109 -11.6201 2.00000 110 -11.5803 2.00000 111 -11.5570 2.00000 112 -11.5060 2.00000 113 -11.2571 2.00000 114 -11.1958 2.00000 115 -11.1339 2.00000 116 -11.0903 2.00000 117 -11.0579 2.00000 118 -11.0080 2.00000 119 -10.9950 2.00000 120 -10.9476 2.00000 121 -10.8268 2.00000 122 -10.7445 2.00000 123 -10.5727 2.00000 124 -10.5684 2.00000 125 -10.4658 2.00000 126 -10.4199 2.00000 127 -10.3114 2.00000 128 -10.2261 2.00000 129 -10.0677 2.00000 130 -10.0488 2.00000 131 -9.9673 2.00000 132 -9.9260 2.00000 133 -9.8818 2.00000 134 -9.8721 2.00000 135 -9.8033 2.00000 136 -9.7945 2.00000 137 -9.7692 2.00000 138 -9.7544 2.00000 139 -9.7167 2.00000 140 -9.7083 2.00000 141 -9.6831 2.00000 142 -9.5524 2.00000 143 -9.5057 2.00000 144 -9.4329 2.00000 145 -9.4230 2.00000 146 -9.3535 2.00000 147 -9.1776 2.00000 148 -9.1714 2.00000 149 -9.1047 2.00000 150 -9.0719 2.00000 151 -9.0404 2.00000 152 -9.0099 2.00000 153 -8.9623 2.00000 154 -8.8860 2.00000 155 -8.8516 2.00000 156 -8.8502 2.00000 157 -8.8262 2.00000 158 -8.7214 2.00000 159 -8.6683 2.00000 160 -8.4785 2.00000 161 -8.4554 2.00000 162 -8.4071 2.00000 163 -8.0853 2.00000 164 -8.0303 2.00000 165 -7.9888 2.00000 166 -7.7241 2.00000 167 -7.6101 2.00000 168 -7.6046 2.00000 169 -7.5155 2.00000 170 -7.4880 2.00000 171 -7.4453 2.00000 172 -7.3649 2.00000 173 -7.2925 2.00000 174 -7.2680 2.00000 175 -7.2014 2.00000 176 -7.1911 2.00000 177 -7.1197 2.00000 178 -7.1140 2.00000 179 -7.1120 2.00000 180 -7.0849 2.00000 181 -7.0465 2.00000 182 -7.0097 2.00000 183 -6.9840 2.00000 184 -6.8997 2.00000 185 -6.8206 2.00000 186 -6.7768 2.00000 187 -6.7577 2.00000 188 -6.7383 2.00000 189 -6.7330 2.00000 190 -6.6650 2.00000 191 -6.6436 2.00000 192 -6.5784 2.00000 193 -6.4956 2.00000 194 -6.4918 2.00000 195 -6.4857 2.00000 196 -6.4633 2.00000 197 -6.4461 2.00000 198 -6.3912 2.00000 199 -6.3851 2.00000 200 -6.3783 2.00000 201 -6.3013 2.00000 202 -6.2895 2.00000 203 -6.2751 2.00000 204 -6.2575 2.00000 205 -6.2165 2.00000 206 -6.1934 2.00000 207 -6.1132 2.00000 208 -6.0683 2.00000 209 -6.0505 2.00000 210 -6.0493 2.00000 211 -6.0067 2.00000 212 -5.9808 2.00000 213 -5.9505 2.00000 214 -5.9459 2.00000 215 -5.8340 2.00000 216 -5.7951 2.00000 217 -5.7846 2.00000 218 -5.7475 2.00000 219 -5.7284 2.00000 220 -5.6697 2.00000 221 -5.6694 2.00000 222 -5.6638 2.00000 223 -5.6003 2.00000 224 -5.5608 2.00000 225 -5.5372 2.00000 226 -5.5074 2.00000 227 -5.4869 2.00000 228 -5.4210 2.00000 229 -5.3772 2.00000 230 -5.3498 2.00000 231 -5.3497 2.00000 232 -5.3368 2.00000 233 -5.2675 2.00000 234 -5.1735 2.00000 235 -5.1649 2.00000 236 -5.1392 2.00000 237 -5.1165 2.00000 238 -5.0745 2.00000 239 -5.0418 2.00000 240 -5.0386 2.00000 241 -5.0314 2.00000 242 -4.9938 2.00000 243 -4.8984 2.00000 244 -4.8873 2.00000 245 -4.8367 2.00000 246 -4.8128 2.00000 247 -4.7939 2.00000 248 -4.7527 2.00000 249 -4.7465 2.00000 250 -4.7316 2.00000 251 -4.7224 2.00000 252 -4.6660 2.00000 253 -4.6284 2.00000 254 -4.6099 2.00000 255 -4.5845 2.00000 256 -4.4587 2.00000 257 -4.4456 2.00000 258 -4.4365 2.00000 259 -4.3757 2.00000 260 -4.3172 2.00000 261 -4.3021 2.00000 262 -4.2822 2.00000 263 -4.2516 2.00000 264 -4.2114 2.00000 265 -4.2082 2.00000 266 -4.1570 2.00000 267 -4.1466 2.00000 268 -4.1146 2.00000 269 -4.1136 2.00000 270 -4.0803 2.00000 271 -4.0790 2.00000 272 -4.0275 2.00000 273 -4.0097 2.00000 274 -3.9692 2.00000 275 -3.8161 2.00000 276 -3.8052 2.00000 277 -3.6763 2.00000 278 -3.6441 2.00000 279 -3.5924 2.00000 280 -3.4743 2.00000 281 0.4443 0.00000 282 0.9759 0.00000 283 1.1527 0.00000 284 1.5345 0.00000 285 1.5811 0.00000 286 1.7817 0.00000 287 1.9535 0.00000 288 2.0849 0.00000 289 2.2719 0.00000 290 2.4002 0.00000 291 2.4093 0.00000 292 2.5739 0.00000 293 2.6693 0.00000 294 2.7536 0.00000 295 2.8470 0.00000 296 2.9548 0.00000 297 3.0230 0.00000 298 3.0730 0.00000 299 3.1177 0.00000 300 3.1281 0.00000 301 3.1335 0.00000 302 3.1527 0.00000 303 3.1835 0.00000 304 3.2674 0.00000 305 3.3109 0.00000 306 3.3537 0.00000 307 3.4111 0.00000 308 3.4362 0.00000 309 3.4526 0.00000 310 3.5307 0.00000 311 3.5620 0.00000 312 3.5642 0.00000 313 3.6127 0.00000 314 3.6629 0.00000 315 3.6861 0.00000 316 3.7265 0.00000 317 3.7273 0.00000 318 3.7419 0.00000 319 3.7897 0.00000 320 3.8098 0.00000 321 3.8831 0.00000 322 3.8958 0.00000 323 3.9290 0.00000 324 3.9384 0.00000 325 3.9811 0.00000 326 4.0498 0.00000 327 4.0622 0.00000 328 4.0685 0.00000 329 4.0876 0.00000 330 4.1123 0.00000 331 4.1274 0.00000 332 4.1424 0.00000 333 4.1968 0.00000 334 4.2196 0.00000 335 4.2900 0.00000 336 4.2911 0.00000 337 4.3170 0.00000 338 4.3202 0.00000 339 4.3310 0.00000 340 4.3515 0.00000 341 4.3652 0.00000 342 4.4030 0.00000 343 4.4430 0.00000 344 4.4655 0.00000 345 4.4744 0.00000 346 4.4985 0.00000 347 4.5408 0.00000 348 4.5914 0.00000 349 4.5963 0.00000 350 4.6395 0.00000 351 4.6576 0.00000 352 4.6639 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1283 2.00000 2 -31.5626 2.00000 3 -31.5360 2.00000 4 -31.5352 2.00000 5 -31.3555 2.00000 6 -31.3554 2.00000 7 -31.1137 2.00000 8 -30.6560 2.00000 9 -27.5556 2.00000 10 -27.5465 2.00000 11 -27.0749 2.00000 12 -27.0678 2.00000 13 -26.4942 2.00000 14 -26.4941 2.00000 15 -26.1501 2.00000 16 -26.1497 2.00000 17 -24.4889 2.00000 18 -24.4100 2.00000 19 -24.1449 2.00000 20 -24.1407 2.00000 21 -24.0423 2.00000 22 -24.0293 2.00000 23 -23.7191 2.00000 24 -23.7175 2.00000 25 -23.6307 2.00000 26 -23.5801 2.00000 27 -23.5224 2.00000 28 -23.5049 2.00000 29 -23.4322 2.00000 30 -23.3883 2.00000 31 -23.3247 2.00000 32 -23.3155 2.00000 33 -23.2748 2.00000 34 -23.2549 2.00000 35 -23.2532 2.00000 36 -23.1547 2.00000 37 -23.0496 2.00000 38 -23.0490 2.00000 39 -23.0335 2.00000 40 -22.9962 2.00000 41 -22.9947 2.00000 42 -22.8711 2.00000 43 -22.8647 2.00000 44 -22.8438 2.00000 45 -22.7725 2.00000 46 -22.5141 2.00000 47 -22.5126 2.00000 48 -22.4668 2.00000 49 -22.3975 2.00000 50 -22.3925 2.00000 51 -22.3918 2.00000 52 -22.0464 2.00000 53 -22.0459 2.00000 54 -22.0082 2.00000 55 -22.0047 2.00000 56 -21.9828 2.00000 57 -21.9814 2.00000 58 -21.9008 2.00000 59 -21.8905 2.00000 60 -21.6980 2.00000 61 -21.6924 2.00000 62 -21.4900 2.00000 63 -17.7548 2.00000 64 -17.1170 2.00000 65 -16.8008 2.00000 66 -16.5508 2.00000 67 -16.4426 2.00000 68 -16.3696 2.00000 69 -16.2665 2.00000 70 -16.1026 2.00000 71 -15.6662 2.00000 72 -15.6066 2.00000 73 -15.5849 2.00000 74 -15.1138 2.00000 75 -15.1097 2.00000 76 -15.0792 2.00000 77 -15.0754 2.00000 78 -15.0717 2.00000 79 -15.0686 2.00000 80 -15.0508 2.00000 81 -15.0269 2.00000 82 -15.0167 2.00000 83 -14.9548 2.00000 84 -14.9449 2.00000 85 -14.8782 2.00000 86 -14.8738 2.00000 87 -14.7888 2.00000 88 -14.7828 2.00000 89 -14.6331 2.00000 90 -14.6123 2.00000 91 -14.5950 2.00000 92 -14.2176 2.00000 93 -14.1719 2.00000 94 -14.1607 2.00000 95 -13.2636 2.00000 96 -13.0450 2.00000 97 -13.0330 2.00000 98 -12.8468 2.00000 99 -12.4542 2.00000 100 -12.4454 2.00000 101 -12.2084 2.00000 102 -12.1870 2.00000 103 -12.0716 2.00000 104 -12.0213 2.00000 105 -11.8617 2.00000 106 -11.7360 2.00000 107 -11.6687 2.00000 108 -11.6438 2.00000 109 -11.6189 2.00000 110 -11.5873 2.00000 111 -11.5587 2.00000 112 -11.5053 2.00000 113 -11.2626 2.00000 114 -11.1946 2.00000 115 -11.1420 2.00000 116 -11.1020 2.00000 117 -11.0444 2.00000 118 -11.0192 2.00000 119 -10.9869 2.00000 120 -10.9523 2.00000 121 -10.7953 2.00000 122 -10.7421 2.00000 123 -10.6246 2.00000 124 -10.5918 2.00000 125 -10.4548 2.00000 126 -10.3632 2.00000 127 -10.2899 2.00000 128 -10.2543 2.00000 129 -10.0718 2.00000 130 -10.0582 2.00000 131 -9.9291 2.00000 132 -9.9140 2.00000 133 -9.8969 2.00000 134 -9.8904 2.00000 135 -9.8185 2.00000 136 -9.8051 2.00000 137 -9.7660 2.00000 138 -9.7547 2.00000 139 -9.7189 2.00000 140 -9.6624 2.00000 141 -9.6070 2.00000 142 -9.5947 2.00000 143 -9.5840 2.00000 144 -9.5597 2.00000 145 -9.5168 2.00000 146 -9.3174 2.00000 147 -9.1969 2.00000 148 -9.1809 2.00000 149 -9.0980 2.00000 150 -9.0285 2.00000 151 -8.9946 2.00000 152 -8.9212 2.00000 153 -8.9169 2.00000 154 -8.8946 2.00000 155 -8.8634 2.00000 156 -8.8297 2.00000 157 -8.8189 2.00000 158 -8.7077 2.00000 159 -8.6495 2.00000 160 -8.4641 2.00000 161 -8.4495 2.00000 162 -8.4115 2.00000 163 -8.0833 2.00000 164 -8.0268 2.00000 165 -7.9896 2.00000 166 -7.7172 2.00000 167 -7.6034 2.00000 168 -7.5895 2.00000 169 -7.5062 2.00000 170 -7.5053 2.00000 171 -7.4956 2.00000 172 -7.3535 2.00000 173 -7.2742 2.00000 174 -7.2734 2.00000 175 -7.1844 2.00000 176 -7.1843 2.00000 177 -7.1561 2.00000 178 -7.1229 2.00000 179 -7.1105 2.00000 180 -7.0798 2.00000 181 -7.0120 2.00000 182 -6.9313 2.00000 183 -6.9039 2.00000 184 -6.8751 2.00000 185 -6.8330 2.00000 186 -6.7640 2.00000 187 -6.7582 2.00000 188 -6.7464 2.00000 189 -6.7145 2.00000 190 -6.7104 2.00000 191 -6.7050 2.00000 192 -6.6139 2.00000 193 -6.5133 2.00000 194 -6.5083 2.00000 195 -6.5038 2.00000 196 -6.4920 2.00000 197 -6.4790 2.00000 198 -6.4033 2.00000 199 -6.4012 2.00000 200 -6.3943 2.00000 201 -6.3027 2.00000 202 -6.2997 2.00000 203 -6.2854 2.00000 204 -6.2434 2.00000 205 -6.2195 2.00000 206 -6.1815 2.00000 207 -6.0971 2.00000 208 -6.0451 2.00000 209 -6.0385 2.00000 210 -6.0191 2.00000 211 -6.0012 2.00000 212 -5.9729 2.00000 213 -5.9505 2.00000 214 -5.9393 2.00000 215 -5.8837 2.00000 216 -5.8285 2.00000 217 -5.7950 2.00000 218 -5.7269 2.00000 219 -5.7179 2.00000 220 -5.6757 2.00000 221 -5.6722 2.00000 222 -5.6625 2.00000 223 -5.6482 2.00000 224 -5.5994 2.00000 225 -5.5617 2.00000 226 -5.5327 2.00000 227 -5.4640 2.00000 228 -5.4040 2.00000 229 -5.3656 2.00000 230 -5.3488 2.00000 231 -5.3410 2.00000 232 -5.3339 2.00000 233 -5.2700 2.00000 234 -5.1769 2.00000 235 -5.1603 2.00000 236 -5.1241 2.00000 237 -5.1161 2.00000 238 -5.0610 2.00000 239 -5.0363 2.00000 240 -5.0351 2.00000 241 -5.0262 2.00000 242 -5.0060 2.00000 243 -4.8904 2.00000 244 -4.8885 2.00000 245 -4.8283 2.00000 246 -4.8115 2.00000 247 -4.7881 2.00000 248 -4.7522 2.00000 249 -4.7340 2.00000 250 -4.7314 2.00000 251 -4.7110 2.00000 252 -4.6797 2.00000 253 -4.6241 2.00000 254 -4.6026 2.00000 255 -4.5986 2.00000 256 -4.4617 2.00000 257 -4.4513 2.00000 258 -4.4339 2.00000 259 -4.4273 2.00000 260 -4.3371 2.00000 261 -4.3012 2.00000 262 -4.2771 2.00000 263 -4.2428 2.00000 264 -4.2109 2.00000 265 -4.2005 2.00000 266 -4.1603 2.00000 267 -4.1522 2.00000 268 -4.1245 2.00000 269 -4.1233 2.00000 270 -4.0967 2.00000 271 -4.0892 2.00000 272 -4.0173 2.00000 273 -3.9693 2.00000 274 -3.9380 2.00000 275 -3.8307 2.00000 276 -3.8170 2.00000 277 -3.6756 2.00000 278 -3.6416 2.00000 279 -3.5897 2.00000 280 -3.4775 2.00000 281 0.8526 0.00000 282 0.9429 0.00000 283 1.4039 0.00000 284 1.4482 0.00000 285 1.7424 0.00000 286 1.8307 0.00000 287 1.8844 0.00000 288 1.9129 0.00000 289 2.1659 0.00000 290 2.2358 0.00000 291 2.3164 0.00000 292 2.3791 0.00000 293 2.6065 0.00000 294 2.6542 0.00000 295 2.7177 0.00000 296 2.8336 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----------------------------------------------------------------------------------- total drift: -0.109455 0.000000 0.245904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5224673410 eV energy without entropy= -677.5224673410 energy(sigma->0) = -677.52246734 d Force = 0.1626797E-02[ 0.105E-02, 0.220E-02] d Energy = 0.1654044E-02-0.272E-04 d Force = 0.4268694E+01[ 0.427E+01, 0.427E+01] d Ewald = 0.4268695E+01-0.451E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001654 1 .order -0.001627 -0.002205 -0.001049 (g-gl).g = 0.816E-02 g.g = 0.948E-02 gl.gl = 0.137E-01 g(Force) = 0.948E-02 g(Stress)= 0.000E+00 ortho =-0.831E-03 gamma = 0.59483 trial = 0.24543 opt step = 0.46817 (harmonic = 0.46817) maximal distance =0.00328184 next E = -677.522916 (d E = -0.00210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6573953E-03 (-0.1806771E-01) number of electron 559.9999937 magnetization augmentation part 34.7576642 magnetization free energy = -0.668414001029E+03 energy without entropy= -0.668414001029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3349563E-03 (-0.4410217E-03) number of electron 559.9999937 magnetization augmentation part 34.7570011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0724 1.0724 free energy = -0.668414335985E+03 energy without entropy= -0.668414335985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 357( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3465085E-04 (-0.1336908E-04) number of electron 559.9999937 magnetization augmentation part 34.7570011 magnetization free energy = -0.668414301334E+03 energy without entropy= -0.668414301334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252050 Edisp (eV): -9.10864 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 95029.86736 94605.48250************ 0.00000 0.00000 951.96178 Hartree104114.19898104264.94964-93231.62865 -0.00000 -0.00000 555.08544 E(xc) -2505.02939 -2508.09004 -2507.35307 -0.00000 0.00000 3.32825 Local ************************192355.19151 0.00000 -0.00000 -1394.74173 n-local -663.48132 -680.98707 -677.31257 -0.00000 -0.00000 -3.81341 augment 149.62486 163.65671 161.51097 -0.00000 -0.00000 -6.46399 Kinetic 10103.71353 10328.24111 10269.94855 -0.00000 0.00000 -106.68329 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56157 -9.38847 -8.08185 0.00000 -0.00000 0.24683 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5229424917 eV energy without entropy= -677.5229424917 energy(sigma->0) = -677.52294249 d Force = 0.4891379E-03[ 0.263E-04, 0.952E-03] d Energy = 0.4751507E-03 0.140E-04 d Force = 0.3873347E+01[ 0.387E+01, 0.387E+01] d Ewald = 0.3873349E+01-0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1590967E-02 (-0.1576356E-01) number of electron 559.9999939 magnetization augmentation part 34.7584049 magnetization free energy = -0.668415926952E+03 energy without entropy= -0.668415926952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3348533E-03 (-0.4018625E-03) number of electron 559.9999939 magnetization augmentation part 34.7583303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0841 1.0841 free energy = -0.668416261805E+03 energy without entropy= -0.668416261805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 358( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.3428869E-04 (-0.9231069E-05) number of electron 559.9999939 magnetization augmentation part 34.7583303 magnetization free energy = -0.668416227517E+03 energy without entropy= -0.668416227517E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8387 2 -38.3885 3 -38.8081 4 -38.8081 5 -37.9273 6 -39.4072 7 -38.6001 8 -38.6001 9 -43.1884 10 -43.1884 11 -43.6183 12 -43.6183 13 -43.7852 14 -43.8796 15 -43.3344 16 -43.3344 17 -98.0999 18 -98.0999 19 -97.7843 20 -97.7843 21 -99.0829 22 -99.0829 23 -98.7226 24 -98.7226 25 -97.1563 26 -96.9133 27 -96.6850 28 -96.6850 29 -98.1083 30 -97.4533 31 -96.4824 32 -96.4824 33 -77.8203 34 -77.8203 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0.809E+01 0.000E+00 0.639E+00 0.183E-03 0.129E-12 -.287E-03 ----------------------------------------------------------------------------------------------- -.170E+02 0.607E-10 0.663E+02 0.639E-12 0.549E-12 -.804E-11 0.168E+02 0.000E+00 -.657E+02 0.923E-01 0.131E-10 -.314E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12225 8.02780 3.72144 0.000303 0.000000 -0.008046 4.55359 8.02780 6.42661 0.010564 0.000000 0.017842 5.42394 13.33699 6.35637 0.008864 -0.001679 -0.002400 5.42394 2.71861 6.35637 0.008864 0.001679 -0.002400 1.48276 0.00000 8.20284 -0.004174 0.000000 -0.019424 3.01452 0.00000 3.28766 -0.002442 0.000000 0.006606 3.13025 4.75279 4.49663 0.010916 0.008555 0.001129 3.13025 11.30281 4.49663 0.010916 -0.008555 0.001129 8.88310 11.91835 5.27388 0.001510 -0.010396 -0.002374 8.88310 4.13725 5.27388 0.001510 0.010396 -0.002374 2.01750 3.47995 1.49022 -0.000592 0.010797 -0.007252 2.01750 12.57565 1.49022 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0.004217 0.003377 8.01274 14.19801 4.03741 -0.001849 -0.004217 0.003377 7.71803 3.05001 3.07473 0.014940 0.004514 0.007351 7.71803 13.00559 3.07473 0.014940 -0.004514 0.007351 5.46660 0.00000 5.14829 0.003498 0.000000 0.005578 4.09929 0.00000 5.93477 0.011975 0.000000 0.006483 ----------------------------------------------------------------------------------- total drift: -0.091727 0.000000 0.229016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5243159476 eV energy without entropy= -677.5243159476 energy(sigma->0) = -677.52431595 d Force = 0.1381296E-02[ 0.106E-02, 0.170E-02] d Energy = 0.1373456E-02 0.784E-05 d Force = 0.5888122E+01[ 0.589E+01, 0.589E+01] d Ewald = 0.5888120E+01 0.150E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001373 1 .order -0.001381 -0.001702 -0.001061 (g-gl).g = 0.542E-02 g.g = 0.580E-02 gl.gl = 0.948E-02 g(Force) = 0.580E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03 gamma = 0.57151 trial = 0.28997 opt step = 0.77002 (harmonic = 0.77002) maximal distance =0.00367883 next E = -677.525202 (d E = -0.00226) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8138052E-03 (-0.4318420E-01) number of electron 559.9999944 magnetization augmentation part 34.7598941 magnetization free energy = -0.668417075610E+03 energy without entropy= -0.668417075610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9052091E-03 (-0.1101191E-02) number of electron 559.9999944 magnetization augmentation part 34.7599316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 1.1141 free energy = -0.668417980820E+03 energy without entropy= -0.668417980820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 359( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9541789E-04 (-0.2972343E-04) number of electron 559.9999944 magnetization augmentation part 34.7599316 magnetization free energy = -0.668417885402E+03 energy without entropy= -0.668417885402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8380 2 -38.3891 3 -38.8048 4 -38.8048 5 -37.9266 6 -39.4078 7 -38.5992 8 -38.5992 9 -43.1868 10 -43.1868 11 -43.6286 12 -43.6286 13 -43.7836 14 -43.8866 15 -43.3330 16 -43.3330 17 -98.0991 18 -98.0991 19 -97.7793 20 -97.7793 21 -99.0849 22 -99.0849 23 -98.7235 24 -98.7235 25 -97.1568 26 -96.9104 27 -96.6797 28 -96.6797 29 -98.1083 30 -97.4565 31 -96.4828 32 -96.4828 33 -77.8102 34 -77.8102 35 -77.6938 36 -77.6938 37 -77.7541 38 -77.7541 39 -77.5047 40 -77.5047 41 -77.2564 42 -77.2564 43 -77.2722 44 -77.2722 45 -77.9261 46 -77.9261 47 -77.3452 48 -77.3452 49 -78.9316 50 -79.8537 51 -78.7505 52 -78.7505 53 -77.0297 54 -77.0297 55 -78.6144 56 -78.6144 57 -78.7235 58 -78.7235 59 -78.9843 60 -78.5437 61 -78.5437 62 -78.4943 63 -78.4943 64 -78.6169 65 -78.6169 66 -78.8266 67 -78.8266 68 -78.6715 69 -78.6715 70 -78.1322 71 -78.1322 72 -78.7548 73 -78.7548 74 -78.1067 75 -78.1067 76 -79.9591 77 -76.8092 78 -79.2432 79 -79.2432 80 -77.7389 81 -77.7389 82 -79.4329 83 -79.4329 84 -79.4702 85 -79.4702 86 -78.5635 87 -42.8439 88 -41.8630 89 -42.5192 90 -43.9240 91 -41.6424 92 -41.6424 93 -42.1499 94 -42.1499 95 -40.8434 96 -40.8434 97 -40.9157 98 -40.9157 99 -41.8686 100 -41.8686 101 -41.5961 102 -41.5961 103 -42.1246 104 -42.1246 105 -41.5101 106 -41.5101 107 -42.0486 108 -42.6295 109 -42.5086 110 -44.0235 111 -40.8947 112 -40.7774 113 -41.9562 114 -41.9562 115 -42.6893 116 -42.6893 117 -41.6964 118 -41.6964 119 -41.4703 120 -41.4703 121 -42.4696 122 -42.4696 123 -43.0114 124 -43.0114 125 -42.8466 126 -42.8466 127 -42.3684 128 -42.3684 129 -42.4282 130 -42.3627 E-fermi : -3.1853 XC(G=0): -4.2192 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241 -5.0303 2.00000 242 -5.0057 2.00000 243 -4.8904 2.00000 244 -4.8902 2.00000 245 -4.8259 2.00000 246 -4.8055 2.00000 247 -4.7877 2.00000 248 -4.7492 2.00000 249 -4.7331 2.00000 250 -4.7284 2.00000 251 -4.7077 2.00000 252 -4.6743 2.00000 253 -4.6189 2.00000 254 -4.6014 2.00000 255 -4.5915 2.00000 256 -4.4635 2.00000 257 -4.4508 2.00000 258 -4.4344 2.00000 259 -4.4251 2.00000 260 -4.3379 2.00000 261 -4.2941 2.00000 262 -4.2775 2.00000 263 -4.2379 2.00000 264 -4.2110 2.00000 265 -4.1978 2.00000 266 -4.1554 2.00000 267 -4.1506 2.00000 268 -4.1218 2.00000 269 -4.1206 2.00000 270 -4.0939 2.00000 271 -4.0789 2.00000 272 -4.0071 2.00000 273 -3.9632 2.00000 274 -3.9325 2.00000 275 -3.8254 2.00000 276 -3.8112 2.00000 277 -3.6761 2.00000 278 -3.6358 2.00000 279 -3.5846 2.00000 280 -3.4759 2.00000 281 0.8536 0.00000 282 0.9457 0.00000 283 1.4045 0.00000 284 1.4505 0.00000 285 1.7370 0.00000 286 1.8323 0.00000 287 1.8830 0.00000 288 1.9153 0.00000 289 2.1705 0.00000 290 2.2370 0.00000 291 2.3181 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0.000E+00 -.652E+02 0.138E+00 0.204E-11 -.641E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12280 8.02780 3.72140 0.000088 0.000000 -0.007504 4.55386 8.02780 6.42828 0.010926 0.000000 0.018152 5.42473 13.33692 6.35567 0.007026 -0.002554 -0.003000 5.42473 2.71868 6.35567 0.007026 0.002554 -0.003000 1.48261 0.00000 8.20188 -0.004175 0.000000 -0.018723 3.01405 0.00000 3.28773 0.002490 0.000000 0.009103 3.13082 4.75337 4.49643 0.011534 0.005649 0.002439 3.13082 11.30223 4.49643 0.011534 -0.005649 0.002439 8.88313 11.91782 5.27332 -0.002015 -0.006573 0.000131 8.88313 4.13778 5.27332 -0.002015 0.006573 0.000131 2.01787 3.47977 1.48977 0.000447 0.009254 -0.002752 2.01787 12.57583 1.48977 0.000447 -0.009254 -0.002752 1.32118 8.02780 1.32808 0.024339 0.000000 0.000450 6.05577 0.00000 1.43277 -0.011192 0.000000 0.000291 6.55558 11.80095 9.26536 -0.002111 0.011251 0.002912 6.55558 4.25465 9.26536 -0.002111 -0.011251 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4.09968 0.00000 5.93482 0.029395 0.000000 0.010162 ----------------------------------------------------------------------------------- total drift: -0.097395 0.000000 0.244493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5250532770 eV energy without entropy= -677.5250532770 energy(sigma->0) = -677.52505328 d Force = 0.7443679E-03[-0.268E-03, 0.176E-02] d Energy = 0.7373294E-03 0.704E-05 d Force = 0.9747870E+01[ 0.975E+01, 0.975E+01] d Ewald = 0.9747868E+01 0.190E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8942060E-03 (-0.6798358E-02) number of electron 559.9999946 magnetization augmentation part 34.7591026 magnetization free energy = -0.668418875026E+03 energy without entropy= -0.668418875026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1188401E-03 (-0.1499005E-03) number of electron 559.9999946 magnetization augmentation part 34.7594566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9695 0.9695 free energy = -0.668418993866E+03 energy without entropy= -0.668418993866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 360( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.5169546E-05 (-0.4005618E-05) number of electron 559.9999946 magnetization augmentation part 34.7594566 magnetization free energy = -0.668418988696E+03 energy without entropy= -0.668418988696E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8378 2 -38.3894 3 -38.8021 4 -38.8021 5 -37.9261 6 -39.4084 7 -38.5984 8 -38.5984 9 -43.1863 10 -43.1863 11 -43.6335 12 -43.6335 13 -43.7832 14 -43.8907 15 -43.3315 16 -43.3315 17 -98.0983 18 -98.0983 19 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-0.032713 -0.060700 -0.006418 1.72773 14.56887 -0.06051 -0.032713 0.060700 -0.006418 3.25681 1.88581 0.13417 0.029070 -0.027514 -0.006746 3.25681 14.16979 0.13417 0.029070 0.027514 -0.006746 8.01145 1.85781 4.03698 -0.000449 -0.002762 0.006528 8.01145 14.19779 4.03698 -0.000449 0.002762 0.006528 7.71815 3.05014 3.07456 0.017507 0.004728 0.008858 7.71815 13.00546 3.07456 0.017507 -0.004728 0.008858 5.46673 0.00000 5.14859 0.014706 0.000000 -0.018158 4.09997 0.00000 5.93488 0.023968 0.000000 0.010167 ----------------------------------------------------------------------------------- total drift: -0.081934 0.000000 0.228865 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5258510402 eV energy without entropy= -677.5258510402 energy(sigma->0) = -677.52585104 d Force = 0.8118346E-03[ 0.761E-03, 0.862E-03] d Energy = 0.7977632E-03 0.141E-04 d Force = 0.5215202E+01[ 0.522E+01, 0.521E+01] d Ewald = 0.5215202E+01-0.816E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000798 1 .order -0.000812 -0.000862 -0.000761 (g-gl).g = 0.107E-01 g.g = 0.975E-02 gl.gl = 0.580E-02 g(Force) = 0.975E-02 g(Stress)= 0.000E+00 ortho =-0.557E-03 gamma = 1.84672 trial = 0.09883 opt step = 0.39531 (harmonic = 0.84567) maximal distance =0.00399453 next E = -677.528742 (d E = -0.00369) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1431150E-02 (-0.6220710E-01) number of electron 559.9999953 magnetization augmentation part 34.7572524 magnetization free energy = -0.668420425016E+03 energy without entropy= -0.668420425016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1234873E-02 (-0.1436117E-02) number of electron 559.9999953 magnetization augmentation part 34.7582477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9040 0.9040 free energy = -0.668421659889E+03 energy without entropy= -0.668421659889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 361( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6653914E-04 (-0.3636312E-04) number of electron 559.9999953 magnetization augmentation part 34.7582477 magnetization free energy = -0.668421593350E+03 energy without entropy= -0.668421593350E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8389 2 -38.3904 3 -38.8012 4 -38.8012 5 -37.9257 6 -39.4101 7 -38.5974 8 -38.5974 9 -43.1880 10 -43.1880 11 -43.6338 12 -43.6338 13 -43.7842 14 -43.8941 15 -43.3329 16 -43.3329 17 -98.0994 18 -98.0994 19 -97.7737 20 -97.7737 21 -99.0873 22 -99.0873 23 -98.7253 24 -98.7253 25 -97.1554 26 -96.9076 27 -96.6782 28 -96.6782 29 -98.1114 30 -97.4674 31 -96.4834 32 -96.4834 33 -77.7974 34 -77.7974 35 -77.6968 36 -77.6968 37 -77.7565 38 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7.71845 3.05030 3.07454 0.009640 0.008507 -0.003202 7.71845 13.00530 3.07454 0.009640 -0.008507 -0.003202 5.46699 0.00000 5.14864 0.015302 0.000000 -0.014918 4.10084 0.00000 5.93508 0.007154 0.000000 0.010234 ----------------------------------------------------------------------------------- total drift: -0.155132 0.000000 0.192041 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5275333455 eV energy without entropy= -677.5275333455 energy(sigma->0) = -677.52753335 d Force = 0.1616665E-02[ 0.949E-03, 0.228E-02] d Energy = 0.1682305E-02-0.656E-04 d Force = 0.1565092E+02[ 0.157E+02, 0.156E+02] d Ewald = 0.1565092E+02 0.789E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3237158E-02 (-0.2484491E+00) number of electron 559.9999967 magnetization augmentation part 34.7536630 magnetization free energy = -0.668418422731E+03 energy without entropy= -0.668418422731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4841851E-02 (-0.5701013E-02) number of electron 559.9999967 magnetization augmentation part 34.7557415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 free energy = -0.668423264582E+03 energy without entropy= -0.668423264582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2707808E-03 (-0.1527680E-03) number of electron 559.9999967 magnetization augmentation part 34.7542497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 1.0393 1.6347 free energy = -0.668422993801E+03 energy without entropy= -0.668422993801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6663860E-04 (-0.1035054E-03) number of electron 559.9999967 magnetization augmentation part 34.7531702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 2.0724 0.8931 0.8931 free energy = -0.668422927163E+03 energy without entropy= -0.668422927163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 362( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1290886E-05 (-0.1667071E-04) number of electron 559.9999967 magnetization augmentation part 34.7531702 magnetization free energy = -0.668422925872E+03 energy without entropy= -0.668422925872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8431 2 -38.3951 3 -38.8008 4 -38.8008 5 -37.9261 6 -39.4165 7 -38.5949 8 -38.5949 9 -43.1947 10 -43.1947 11 -43.6319 12 -43.6319 13 -43.7879 14 -43.9028 15 -43.3378 16 -43.3378 17 -98.1040 18 -98.1040 19 -97.7713 20 -97.7713 21 -99.0906 22 -99.0906 23 -98.7261 24 -98.7261 25 -97.1549 26 -96.9068 27 -96.6805 28 -96.6805 29 -98.1191 30 -97.4809 31 -96.4845 32 -96.4845 33 -77.7873 34 -77.7873 35 -77.7001 36 -77.7001 37 -77.7652 38 -77.7652 39 -77.4949 40 -77.4949 41 -77.2669 42 -77.2669 43 -77.2612 44 -77.2612 45 -77.9413 46 -77.9413 47 -77.3354 48 -77.3354 49 -78.9197 50 -79.8571 51 -78.7497 52 -78.7497 53 -77.0146 54 -77.0146 55 -78.6083 56 -78.6083 57 -78.7263 58 -78.7263 59 -78.9962 60 -78.5310 61 -78.5310 62 -78.4920 63 -78.4920 64 -78.6134 65 -78.6134 66 -78.8371 67 -78.8371 68 -78.6772 69 -78.6772 70 -78.1371 71 -78.1371 72 -78.7652 73 -78.7652 74 -78.1221 75 -78.1221 76 -79.9466 77 -76.8090 78 -79.2432 79 -79.2432 80 -77.7368 81 -77.7368 82 -79.4259 83 -79.4259 84 -79.4802 85 -79.4802 86 -78.5669 87 -42.8399 88 -41.8499 89 -42.5366 90 -43.9013 91 -41.6421 92 -41.6421 93 -42.1451 94 -42.1451 95 -40.8195 96 -40.8195 97 -40.8966 98 -40.8966 99 -41.8801 100 -41.8801 101 -41.5829 102 -41.5829 103 -42.1392 104 -42.1392 105 -41.5094 106 -41.5094 107 -42.0679 108 -42.6315 109 -42.4835 110 -44.0125 111 -40.8966 112 -40.7711 113 -41.9451 114 -41.9451 115 -42.6940 116 -42.6940 117 -41.6965 118 -41.6965 119 -41.4751 120 -41.4751 121 -42.4215 122 -42.4215 123 -42.9886 124 -42.9886 125 -42.8606 126 -42.8606 127 -42.3928 128 -42.3928 129 -42.4296 130 -42.3804 E-fermi : -3.1947 XC(G=0): -4.2279 alpha+bet : -3.3226 Fermi energy: -3.1946878147 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.1356 0.00000 302 3.1529 0.00000 303 3.1804 0.00000 304 3.2619 0.00000 305 3.3114 0.00000 306 3.3481 0.00000 307 3.4007 0.00000 308 3.4301 0.00000 309 3.4512 0.00000 310 3.5211 0.00000 311 3.5521 0.00000 312 3.5562 0.00000 313 3.6137 0.00000 314 3.6593 0.00000 315 3.6759 0.00000 316 3.7236 0.00000 317 3.7296 0.00000 318 3.7416 0.00000 319 3.7990 0.00000 320 3.8064 0.00000 321 3.8776 0.00000 322 3.8896 0.00000 323 3.9272 0.00000 324 3.9369 0.00000 325 3.9782 0.00000 326 4.0396 0.00000 327 4.0592 0.00000 328 4.0654 0.00000 329 4.0810 0.00000 330 4.1052 0.00000 331 4.1272 0.00000 332 4.1374 0.00000 333 4.1879 0.00000 334 4.2188 0.00000 335 4.2817 0.00000 336 4.2891 0.00000 337 4.3142 0.00000 338 4.3166 0.00000 339 4.3290 0.00000 340 4.3502 0.00000 341 4.3602 0.00000 342 4.3850 0.00000 343 4.4387 0.00000 344 4.4669 0.00000 345 4.4722 0.00000 346 4.4899 0.00000 347 4.5306 0.00000 348 4.5914 0.00000 349 4.5962 0.00000 350 4.6345 0.00000 351 4.6549 0.00000 352 4.6576 0.00000 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-22.4731 2.00000 49 -22.4048 2.00000 50 -22.4038 2.00000 51 -22.4031 2.00000 52 -22.0241 2.00000 53 -22.0233 2.00000 54 -21.9945 2.00000 55 -21.9933 2.00000 56 -21.9806 2.00000 57 -21.9766 2.00000 58 -21.8989 2.00000 59 -21.8892 2.00000 60 -21.6747 2.00000 61 -21.6685 2.00000 62 -21.4830 2.00000 63 -17.7695 2.00000 64 -17.1399 2.00000 65 -16.7987 2.00000 66 -16.5425 2.00000 67 -16.4338 2.00000 68 -16.3608 2.00000 69 -16.2708 2.00000 70 -16.1076 2.00000 71 -15.6801 2.00000 72 -15.6189 2.00000 73 -15.5966 2.00000 74 -15.1095 2.00000 75 -15.1039 2.00000 76 -15.0821 2.00000 77 -15.0768 2.00000 78 -15.0678 2.00000 79 -15.0628 2.00000 80 -15.0433 2.00000 81 -15.0300 2.00000 82 -15.0099 2.00000 83 -14.9511 2.00000 84 -14.9417 2.00000 85 -14.8740 2.00000 86 -14.8695 2.00000 87 -14.7850 2.00000 88 -14.7788 2.00000 89 -14.6388 2.00000 90 -14.6179 2.00000 91 -14.6017 2.00000 92 -14.2135 2.00000 93 -14.1682 2.00000 94 -14.1556 2.00000 95 -13.2721 2.00000 96 -13.0516 2.00000 97 -13.0350 2.00000 98 -12.8498 2.00000 99 -12.4389 2.00000 100 -12.4320 2.00000 101 -12.2053 2.00000 102 -12.1865 2.00000 103 -12.0534 2.00000 104 -12.0025 2.00000 105 -11.8731 2.00000 106 -11.7484 2.00000 107 -11.6760 2.00000 108 -11.6550 2.00000 109 -11.6287 2.00000 110 -11.6179 2.00000 111 -11.5950 2.00000 112 -11.4787 2.00000 113 -11.2459 2.00000 114 -11.1933 2.00000 115 -11.1300 2.00000 116 -11.0897 2.00000 117 -11.0316 2.00000 118 -11.0148 2.00000 119 -10.9765 2.00000 120 -10.9513 2.00000 121 -10.7966 2.00000 122 -10.7460 2.00000 123 -10.6274 2.00000 124 -10.5962 2.00000 125 -10.4578 2.00000 126 -10.3692 2.00000 127 -10.2946 2.00000 128 -10.2583 2.00000 129 -10.0741 2.00000 130 -10.0650 2.00000 131 -9.9366 2.00000 132 -9.9182 2.00000 133 -9.9011 2.00000 134 -9.8871 2.00000 135 -9.8121 2.00000 136 -9.7996 2.00000 137 -9.7638 2.00000 138 -9.7590 2.00000 139 -9.7191 2.00000 140 -9.6481 2.00000 141 -9.6077 2.00000 142 -9.5952 2.00000 143 -9.5767 2.00000 144 -9.5627 2.00000 145 -9.5126 2.00000 146 -9.3057 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0.00001 -106.45558 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.57803 -9.38950 -8.09162 0.00000 -0.00000 0.24736 ------------------------------------------------------------------------------------- Total -3.23147 4.67165 -1.59264 0.00000 0.00000 -1.13832 in kB -1.46017 2.11092 -0.71965 0.00000 0.00000 -0.51436 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 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----------------------------------------------------------------------------------- total drift: 0.015231 0.000000 0.222040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5269950667 eV energy without entropy= -677.5269950667 energy(sigma->0) = -677.52699507 d Force =-0.5520304E-03[-0.300E-02, 0.190E-02] d Energy =-0.5382787E-03-0.138E-04 d Force = 0.3132575E+02[ 0.313E+02, 0.313E+02] d Ewald = 0.3132575E+02 0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1983505E-02 (-0.9404373E-01) number of electron 559.9999958 magnetization augmentation part 34.7557774 magnetization free energy = -0.668420943658E+03 energy without entropy= -0.668420943658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1877256E-02 (-0.2151937E-02) number of electron 559.9999958 magnetization augmentation part 34.7549726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8758 0.8758 free energy = -0.668422820913E+03 energy without entropy= -0.668422820913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1007114E-03 (-0.5423256E-04) number of electron 559.9999958 magnetization augmentation part 34.7555512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 1.0764 1.5460 free energy = -0.668422720202E+03 energy without entropy= -0.668422720202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 363( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2722466E-04 (-0.3796261E-04) number of electron 559.9999958 magnetization augmentation part 34.7555512 magnetization free energy = -0.668422692977E+03 energy without entropy= -0.668422692977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8419 2 -38.3935 3 -38.8010 4 -38.8010 5 -37.9255 6 -39.4154 7 -38.5960 8 -38.5960 9 -43.1926 10 -43.1926 11 -43.6333 12 -43.6333 13 -43.7870 14 -43.9004 15 -43.3351 16 -43.3351 17 -98.1020 18 -98.1020 19 -97.7720 20 -97.7720 21 -99.0890 22 -99.0890 23 -98.7267 24 -98.7267 25 -97.1559 26 -96.9072 27 -96.6802 28 -96.6802 29 -98.1171 30 -97.4735 31 -96.4841 32 -96.4841 33 -77.7895 34 -77.7895 35 -77.7019 36 -77.7019 37 -77.7604 38 -77.7604 39 -77.4957 40 -77.4957 41 -77.2629 42 -77.2629 43 -77.2605 44 -77.2605 45 -77.9340 46 -77.9340 47 -77.3412 48 -77.3412 49 -78.9263 50 -79.8552 51 -78.7490 52 -78.7490 53 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-.654E+02 -.352E-01 0.584E-11 0.214E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12412 8.02780 3.72109 -0.004098 0.000000 -0.000632 4.55485 8.02780 6.43283 0.000087 0.000000 0.012977 5.42683 13.33666 6.35387 0.000758 -0.003288 0.001364 5.42683 2.71894 6.35387 0.000758 0.003288 0.001364 1.48212 0.00000 8.19900 -0.006460 0.000000 -0.007463 3.01300 0.00000 3.28818 0.003837 0.000000 0.007875 3.13254 4.75493 4.49604 0.006177 0.001438 0.004184 3.13254 11.30067 4.49604 0.006177 -0.001438 0.004184 8.88314 11.91636 5.27197 -0.009178 -0.001055 -0.000182 8.88314 4.13924 5.27197 -0.009178 0.001055 -0.000182 2.01879 3.47962 1.48860 0.000916 0.018734 0.003001 2.01879 12.57598 1.48860 0.000916 -0.018734 0.003001 1.32255 8.02780 1.32817 0.025425 0.000000 -0.010751 6.05552 0.00000 1.43233 -0.020808 0.000000 -0.013074 6.55776 11.80512 9.26740 -0.082130 -0.018681 0.005311 6.55776 4.25048 9.26740 -0.082130 0.018681 0.005311 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0.00000 5.93523 -0.006859 0.000000 0.011022 ----------------------------------------------------------------------------------- total drift: -0.095457 0.000000 0.101103 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5279124889 eV energy without entropy= -677.5279124889 energy(sigma->0) = -677.52791249 d Force = 0.7231267E-03[-0.393E-03, 0.184E-02] d Energy = 0.9174222E-03-0.194E-03 d Force =-0.1919584E+02[-0.192E+02,-0.192E+02] d Ewald =-0.1919584E+02-0.832E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1225293E-02 (-0.9980017E-02) number of electron 559.9999962 magnetization augmentation part 34.7543100 magnetization free energy = -0.668423945495E+03 energy without entropy= -0.668423945495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2386504E-03 (-0.2926476E-03) number of electron 559.9999962 magnetization augmentation part 34.7546397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1206 1.1206 free energy = -0.668424184145E+03 energy without entropy= -0.668424184145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 364( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.3092587E-04 (-0.7822953E-05) number of electron 559.9999962 magnetization augmentation part 34.7546397 magnetization free energy = -0.668424153219E+03 energy without entropy= -0.668424153219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8421 2 -38.3928 3 -38.8017 4 -38.8017 5 -37.9265 6 -39.4148 7 -38.5961 8 -38.5961 9 -43.1921 10 -43.1921 11 -43.6307 12 -43.6307 13 -43.7874 14 -43.8970 15 -43.3357 16 -43.3357 17 -98.1022 18 -98.1022 19 -97.7739 20 -97.7739 21 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-0.06015 0.022918 0.010770 -0.007121 1.72734 14.56999 -0.06015 0.022918 -0.010770 -0.007121 3.25844 1.88641 0.13255 -0.013822 -0.007007 -0.013329 3.25844 14.16919 0.13255 -0.013822 0.007007 -0.013329 8.00926 1.85804 4.03647 0.003079 -0.006599 0.006268 8.00926 14.19756 4.03647 0.003079 0.006599 0.006268 7.71879 3.05057 3.07439 0.002815 0.010506 -0.012784 7.71879 13.00503 3.07439 0.002815 -0.010506 -0.012784 5.46742 0.00000 5.14858 0.010774 0.000000 -0.000843 4.10168 0.00000 5.93539 -0.004049 0.000000 0.011164 ----------------------------------------------------------------------------------- total drift: -0.095436 0.000000 0.171478 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5291370409 eV energy without entropy= -677.5291370409 energy(sigma->0) = -677.52913704 d Force = 0.1281254E-02[ 0.902E-03, 0.166E-02] d Energy = 0.1224552E-02 0.567E-04 d Force = 0.6289475E+01[ 0.629E+01, 0.629E+01] d Ewald = 0.6289475E+01-0.255E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001225 1 .order -0.001281 -0.001661 -0.000902 (g-gl).g = 0.393E-02 g.g = 0.770E-02 gl.gl = 0.975E-02 g(Force) = 0.770E-02 g(Stress)= 0.000E+00 ortho = 0.108E-02 gamma = 0.40335 trial = 0.20406 opt step = 0.44670 (harmonic = 0.44670) maximal distance =0.00231477 next E = -677.529730 (d E = -0.00182) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4987432E-03 (-0.1390497E-01) number of electron 559.9999966 magnetization augmentation part 34.7520569 magnetization free energy = -0.668424682888E+03 energy without entropy= -0.668424682888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2969781E-03 (-0.3862812E-03) number of electron 559.9999966 magnetization augmentation part 34.7526542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 1.1633 free energy = -0.668424979866E+03 energy without entropy= -0.668424979866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 365( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.4450459E-04 (-0.1081271E-04) number of electron 559.9999966 magnetization augmentation part 34.7526542 magnetization free energy = -0.668424935362E+03 energy without entropy= -0.668424935362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8429 2 -38.3928 3 -38.8034 4 -38.8034 5 -37.9288 6 -39.4143 7 -38.5961 8 -38.5961 9 -43.1918 10 -43.1918 11 -43.6254 12 -43.6254 13 -43.7884 14 -43.8913 15 -43.3368 16 -43.3368 17 -98.1031 18 -98.1031 19 -97.7773 20 -97.7773 21 -99.0870 22 -99.0870 23 -98.7270 24 -98.7270 25 -97.1552 26 -96.9089 27 -96.6862 28 -96.6862 29 -98.1175 30 -97.4646 31 -96.4850 32 -96.4850 33 -77.8038 34 -77.8038 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0.641E+00 -.329E-03 0.421E-13 -.315E-03 ----------------------------------------------------------------------------------------------- -.172E+02 0.806E-10 0.652E+02 0.128E-12 -.973E-13 0.203E-11 0.172E+02 0.000E+00 -.659E+02 -.126E-01 0.886E-13 0.816E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12442 8.02780 3.72098 -0.003724 0.000000 0.000302 4.55514 8.02780 6.43442 0.001058 0.000000 0.010630 5.42745 13.33651 6.35339 0.003066 -0.004852 0.004775 5.42745 2.71909 6.35339 0.003066 0.004852 0.004775 1.48184 0.00000 8.19801 -0.006341 0.000000 -0.006093 3.01278 0.00000 3.28848 0.002625 0.000000 0.001225 3.13316 4.75541 4.49601 0.000600 0.004238 0.001265 3.13316 11.30019 4.49601 0.000600 -0.004238 0.001265 8.88294 11.91592 5.27158 -0.005785 0.000440 -0.001612 8.88294 4.13968 5.27158 -0.005785 -0.000440 -0.001612 2.01907 3.47998 1.48833 -0.003621 0.017889 -0.003448 2.01907 12.57562 1.48833 -0.003621 -0.017889 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0.000751 0.003493 8.00891 14.19765 4.03647 0.006272 -0.000751 0.003493 7.71891 3.05076 3.07423 0.003443 0.009031 -0.012091 7.71891 13.00484 3.07423 0.003443 -0.009031 -0.012091 5.46767 0.00000 5.14846 0.005881 0.000000 0.012378 4.10189 0.00000 5.93558 -0.000728 0.000000 0.011955 ----------------------------------------------------------------------------------- total drift: -0.055918 0.000000 0.174004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5296382368 eV energy without entropy= -677.5296382368 energy(sigma->0) = -677.52963824 d Force = 0.5457655E-03[ 0.191E-04, 0.107E-02] d Energy = 0.5011960E-03 0.446E-04 d Force = 0.7475852E+01[ 0.747E+01, 0.748E+01] d Ewald = 0.7475853E+01-0.413E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1319003E-02 (-0.1210815E-01) number of electron 559.9999970 magnetization augmentation part 34.7519157 magnetization free energy = -0.668426298870E+03 energy without entropy= -0.668426298870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2378126E-03 (-0.3296096E-03) number of electron 559.9999970 magnetization augmentation part 34.7522608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9930 0.9930 free energy = -0.668426536682E+03 energy without entropy= -0.668426536682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 366( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2490260E-04 (-0.1075757E-04) number of electron 559.9999970 magnetization augmentation part 34.7522608 magnetization free energy = -0.668426511780E+03 energy without entropy= -0.668426511780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.65862 0.009323 -0.018957 -0.002453 5.17151 6.67453 1.33533 0.004740 0.006611 -0.001403 5.17151 9.38107 1.33533 0.004740 -0.006611 -0.001403 1.72794 1.48561 -0.06026 0.007483 -0.001822 -0.007202 1.72794 14.56999 -0.06026 0.007483 0.001822 -0.007202 3.25854 1.88635 0.13168 -0.022960 -0.000860 -0.013661 3.25854 14.16925 0.13168 -0.022960 0.000860 -0.013661 8.00871 1.85788 4.03652 0.006560 0.002586 0.001727 8.00871 14.19772 4.03652 0.006560 -0.002586 0.001727 7.71906 3.05102 3.07395 0.010699 0.003890 -0.002492 7.71906 13.00458 3.07395 0.010699 -0.003890 -0.002492 5.46796 0.00000 5.14852 0.005001 0.000000 0.012336 4.10205 0.00000 5.93589 0.008142 0.000000 0.011645 ----------------------------------------------------------------------------------- total drift: -0.061991 0.000000 0.206236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5308672670 eV energy without entropy= -677.5308672670 energy(sigma->0) = -677.53086727 d Force = 0.1268565E-02[ 0.990E-03, 0.155E-02] d Energy = 0.1229030E-02 0.395E-04 d Force = 0.5726989E+01[ 0.573E+01, 0.573E+01] d Ewald = 0.5726990E+01-0.600E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001229 1 .order -0.001269 -0.001547 -0.000990 (g-gl).g = 0.597E-02 g.g = 0.607E-02 gl.gl = 0.770E-02 g(Force) = 0.607E-02 g(Stress)= 0.000E+00 ortho = 0.786E-04 gamma = 0.77472 trial = 0.25259 opt step = 0.70079 (harmonic = 0.70079) maximal distance =0.00348742 next E = -677.531785 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7497789E-03 (-0.3826242E-01) number of electron 559.9999976 magnetization augmentation part 34.7514628 magnetization free energy = -0.668427286461E+03 energy without entropy= -0.668427286461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7448899E-03 (-0.1049347E-02) number of electron 559.9999976 magnetization augmentation part 34.7520519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 0.9928 free energy = -0.668428031351E+03 energy without entropy= -0.668428031351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 367( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8042467E-04 (-0.3908365E-04) number of electron 559.9999976 magnetization augmentation part 34.7520519 magnetization free energy = -0.668427950926E+03 energy without entropy= -0.668427950926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8436 2 -38.3906 3 -38.8047 4 -38.8047 5 -37.9301 6 -39.4086 7 -38.5961 8 -38.5961 9 -43.1895 10 -43.1895 11 -43.6231 12 -43.6231 13 -43.7871 14 -43.8830 15 -43.3349 16 -43.3349 17 -98.1000 18 -98.1000 19 -97.7847 20 -97.7847 21 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Alpha Z 486.98632 486.98632 486.98632 Ewald 94944.26186 94521.38398************ 0.00000 -0.00000 952.71977 Hartree104030.66027104181.80568-93142.49162 -0.00000 -0.00000 556.40104 E(xc) -2504.93386 -2507.97626 -2507.23524 -0.00000 -0.00000 3.32116 Local ************************192174.37624 0.00000 0.00000 -1397.27387 n-local -663.36446 -680.78675 -677.25390 -0.00000 0.00000 -3.77555 augment 149.62952 163.56757 161.46783 0.00000 -0.00000 -6.42065 Kinetic 10103.81870 10327.02279 10269.34813 -0.00000 -0.00000 -106.18347 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56670 -9.38208 -8.08777 0.00000 -0.00000 0.24819 ------------------------------------------------------------------------------------- Total -3.25621 4.62972 -1.92681 0.00000 0.00000 -0.96337 in kB -1.47134 2.09198 -0.87065 0.00000 0.00000 -0.43531 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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-0.011318 0.020213 -0.007331 3.25825 1.88632 0.13081 -0.008320 -0.005388 -0.010298 3.25825 14.16928 0.13081 -0.008320 0.005388 -0.010298 8.00834 1.85776 4.03661 0.007124 0.005566 -0.001081 8.00834 14.19784 4.03661 0.007124 -0.005566 -0.001081 7.71931 3.05148 3.07345 0.024177 -0.005630 0.015524 7.71931 13.00412 3.07345 0.024177 0.005630 0.015524 5.46845 0.00000 5.14861 0.003323 0.000000 0.012251 4.10233 0.00000 5.93642 0.024183 0.000000 0.011029 ----------------------------------------------------------------------------------- total drift: -0.105522 0.000000 0.255875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5316865021 eV energy without entropy= -677.5316865021 energy(sigma->0) = -677.53168650 d Force = 0.8659859E-03[-0.242E-04, 0.176E-02] d Energy = 0.8192352E-03 0.468E-04 d Force = 0.1016215E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1016215E+02-0.125E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1310552E-02 (-0.2028831E-01) number of electron 559.9999978 magnetization augmentation part 34.7539758 magnetization free energy = -0.668429341903E+03 energy without entropy= -0.668429341903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3909044E-03 (-0.5201350E-03) number of electron 559.9999978 magnetization augmentation part 34.7533904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 1.0312 free energy = -0.668429732807E+03 energy without entropy= -0.668429732807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 368( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2940411E-04 (-0.1725063E-04) number of electron 559.9999978 magnetization augmentation part 34.7533904 magnetization free energy = -0.668429703403E+03 energy without entropy= -0.668429703403E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8441 2 -38.3895 3 -38.8052 4 -38.8052 5 -37.9288 6 -39.4070 7 -38.5965 8 -38.5965 9 -43.1890 10 -43.1890 11 -43.6240 12 -43.6240 13 -43.7877 14 -43.8833 15 -43.3326 16 -43.3326 17 -98.0978 18 -98.0978 19 -97.7876 20 -97.7876 21 -99.0857 22 -99.0857 23 -98.7284 24 -98.7284 25 -97.1562 26 -96.9081 27 -96.6854 28 -96.6854 29 -98.1093 30 -97.4533 31 -96.4886 32 -96.4886 33 -77.8225 34 -77.8225 35 -77.6967 36 -77.6967 37 -77.7488 38 -77.7488 39 -77.4970 40 -77.4970 41 -77.2627 42 -77.2627 43 -77.2786 44 -77.2786 45 -77.9288 46 -77.9288 47 -77.3470 48 -77.3470 49 -78.9272 50 -79.8648 51 -78.7506 52 -78.7506 53 -77.0234 54 -77.0234 55 -78.6234 56 -78.6234 57 -78.7200 58 -78.7200 59 -78.9959 60 -78.5454 61 -78.5454 62 -78.4918 63 -78.4918 64 -78.6111 65 -78.6111 66 -78.8341 67 -78.8341 68 -78.6627 69 -78.6627 70 -78.1375 71 -78.1375 72 -78.7581 73 -78.7581 74 -78.1212 75 -78.1212 76 -79.9410 77 -76.8100 78 -79.2262 79 -79.2262 80 -77.7349 81 -77.7349 82 -79.4250 83 -79.4250 84 -79.4749 85 -79.4749 86 -78.5646 87 -42.8436 88 -41.8466 89 -42.5371 90 -43.9202 91 -41.6422 92 -41.6422 93 -42.1484 94 -42.1484 95 -40.8354 96 -40.8354 97 -40.9065 98 -40.9065 99 -41.8789 100 -41.8789 101 -41.6086 102 -41.6086 103 -42.1254 104 -42.1254 105 -41.5058 106 -41.5058 107 -42.0621 108 -42.6311 109 -42.4918 110 -44.0111 111 -40.8988 112 -40.7772 113 -41.9153 114 -41.9153 115 -42.6673 116 -42.6673 117 -41.6851 118 -41.6851 119 -41.4696 120 -41.4696 121 -42.4449 122 -42.4449 123 -42.9928 124 -42.9928 125 -42.8474 126 -42.8474 127 -42.3798 128 -42.3798 129 -42.4218 130 -42.3714 E-fermi : -3.1886 XC(G=0): -4.2208 alpha+bet : -3.3226 Fermi energy: -3.1886419338 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0386 2.00000 53 -22.0381 2.00000 54 -22.0000 2.00000 55 -21.9973 2.00000 56 -21.9825 2.00000 57 -21.9816 2.00000 58 -21.8990 2.00000 59 -21.8881 2.00000 60 -21.6869 2.00000 61 -21.6804 2.00000 62 -21.4873 2.00000 63 -17.7593 2.00000 64 -17.1136 2.00000 65 -16.7930 2.00000 66 -16.5529 2.00000 67 -16.4381 2.00000 68 -16.3649 2.00000 69 -16.2748 2.00000 70 -16.1118 2.00000 71 -15.6705 2.00000 72 -15.6103 2.00000 73 -15.5881 2.00000 74 -15.1116 2.00000 75 -15.1077 2.00000 76 -15.0853 2.00000 77 -15.0773 2.00000 78 -15.0685 2.00000 79 -15.0680 2.00000 80 -15.0474 2.00000 81 -15.0259 2.00000 82 -15.0140 2.00000 83 -14.9497 2.00000 84 -14.9481 2.00000 85 -14.8746 2.00000 86 -14.8718 2.00000 87 -14.7849 2.00000 88 -14.7837 2.00000 89 -14.6335 2.00000 90 -14.6138 2.00000 91 -14.5967 2.00000 92 -14.2170 2.00000 93 -14.1710 2.00000 94 -14.1581 2.00000 95 -13.2840 2.00000 96 -13.0750 2.00000 97 -13.0185 2.00000 98 -12.8202 2.00000 99 -12.4412 2.00000 100 -12.4301 2.00000 101 -12.2053 2.00000 102 -12.1878 2.00000 103 -12.0686 2.00000 104 -12.0178 2.00000 105 -11.8702 2.00000 106 -11.7555 2.00000 107 -11.6868 2.00000 108 -11.6565 2.00000 109 -11.6262 2.00000 110 -11.5853 2.00000 111 -11.5607 2.00000 112 -11.4932 2.00000 113 -11.2538 2.00000 114 -11.1905 2.00000 115 -11.1298 2.00000 116 -11.0870 2.00000 117 -11.0553 2.00000 118 -11.0055 2.00000 119 -10.9945 2.00000 120 -10.9501 2.00000 121 -10.8284 2.00000 122 -10.7485 2.00000 123 -10.5752 2.00000 124 -10.5709 2.00000 125 -10.4692 2.00000 126 -10.4248 2.00000 127 -10.3143 2.00000 128 -10.2300 2.00000 129 -10.0693 2.00000 130 -10.0554 2.00000 131 -9.9714 2.00000 132 -9.9261 2.00000 133 -9.8809 2.00000 134 -9.8651 2.00000 135 -9.7990 2.00000 136 -9.7879 2.00000 137 -9.7696 2.00000 138 -9.7537 2.00000 139 -9.7279 2.00000 140 -9.7019 2.00000 141 -9.6766 2.00000 142 -9.5483 2.00000 143 -9.5025 2.00000 144 -9.4294 2.00000 145 -9.4198 2.00000 146 -9.3457 2.00000 147 -9.1760 2.00000 148 -9.1681 2.00000 149 -9.1022 2.00000 150 -9.0700 2.00000 151 -9.0383 2.00000 152 -9.0117 2.00000 153 -8.9731 2.00000 154 -8.8829 2.00000 155 -8.8463 2.00000 156 -8.8462 2.00000 157 -8.8231 2.00000 158 -8.7157 2.00000 159 -8.6656 2.00000 160 -8.4882 2.00000 161 -8.4481 2.00000 162 -8.4040 2.00000 163 -8.1114 2.00000 164 -8.0355 2.00000 165 -7.9943 2.00000 166 -7.7296 2.00000 167 -7.6142 2.00000 168 -7.6103 2.00000 169 -7.5212 2.00000 170 -7.4900 2.00000 171 -7.4516 2.00000 172 -7.3677 2.00000 173 -7.2957 2.00000 174 -7.2710 2.00000 175 -7.2034 2.00000 176 -7.1879 2.00000 177 -7.1175 2.00000 178 -7.1149 2.00000 179 -7.1117 2.00000 180 -7.0883 2.00000 181 -7.0495 2.00000 182 -7.0055 2.00000 183 -6.9872 2.00000 184 -6.9011 2.00000 185 -6.8220 2.00000 186 -6.7730 2.00000 187 -6.7582 2.00000 188 -6.7367 2.00000 189 -6.7323 2.00000 190 -6.6658 2.00000 191 -6.6453 2.00000 192 -6.5767 2.00000 193 -6.4983 2.00000 194 -6.4948 2.00000 195 -6.4872 2.00000 196 -6.4640 2.00000 197 -6.4450 2.00000 198 -6.3869 2.00000 199 -6.3823 2.00000 200 -6.3794 2.00000 201 -6.3013 2.00000 202 -6.2901 2.00000 203 -6.2739 2.00000 204 -6.2549 2.00000 205 -6.2188 2.00000 206 -6.1950 2.00000 207 -6.1108 2.00000 208 -6.0651 2.00000 209 -6.0478 2.00000 210 -6.0466 2.00000 211 -6.0022 2.00000 212 -5.9760 2.00000 213 -5.9539 2.00000 214 -5.9451 2.00000 215 -5.8287 2.00000 216 -5.7914 2.00000 217 -5.7803 2.00000 218 -5.7448 2.00000 219 -5.7256 2.00000 220 -5.6719 2.00000 221 -5.6698 2.00000 222 -5.6627 2.00000 223 -5.5978 2.00000 224 -5.5608 2.00000 225 -5.5355 2.00000 226 -5.5057 2.00000 227 -5.4823 2.00000 228 -5.4178 2.00000 229 -5.3726 2.00000 230 -5.3503 2.00000 231 -5.3428 2.00000 232 -5.3374 2.00000 233 -5.2702 2.00000 234 -5.1748 2.00000 235 -5.1708 2.00000 236 -5.1396 2.00000 237 -5.1149 2.00000 238 -5.0782 2.00000 239 -5.0447 2.00000 240 -5.0443 2.00000 241 -5.0350 2.00000 242 -4.9909 2.00000 243 -4.9002 2.00000 244 -4.8880 2.00000 245 -4.8343 2.00000 246 -4.8118 2.00000 247 -4.7900 2.00000 248 -4.7564 2.00000 249 -4.7413 2.00000 250 -4.7334 2.00000 251 -4.7216 2.00000 252 -4.6663 2.00000 253 -4.6279 2.00000 254 -4.6106 2.00000 255 -4.5829 2.00000 256 -4.4607 2.00000 257 -4.4459 2.00000 258 -4.4367 2.00000 259 -4.3755 2.00000 260 -4.3173 2.00000 261 -4.3034 2.00000 262 -4.2838 2.00000 263 -4.2505 2.00000 264 -4.2140 2.00000 265 -4.2098 2.00000 266 -4.1560 2.00000 267 -4.1436 2.00000 268 -4.1112 2.00000 269 -4.1104 2.00000 270 -4.0776 2.00000 271 -4.0753 2.00000 272 -4.0229 2.00000 273 -4.0070 2.00000 274 -3.9690 2.00000 275 -3.8074 2.00000 276 -3.7977 2.00000 277 -3.6828 2.00000 278 -3.6415 2.00000 279 -3.5909 2.00000 280 -3.4743 2.00000 281 0.4453 0.00000 282 0.9785 0.00000 283 1.1526 0.00000 284 1.5302 0.00000 285 1.5807 0.00000 286 1.7797 0.00000 287 1.9525 0.00000 288 2.0862 0.00000 289 2.2694 0.00000 290 2.3990 0.00000 291 2.4070 0.00000 292 2.5728 0.00000 293 2.6721 0.00000 294 2.7547 0.00000 295 2.8512 0.00000 296 2.9514 0.00000 297 3.0197 0.00000 298 3.0752 0.00000 299 3.1191 0.00000 300 3.1292 0.00000 301 3.1337 0.00000 302 3.1539 0.00000 303 3.1827 0.00000 304 3.2665 0.00000 305 3.3135 0.00000 306 3.3492 0.00000 307 3.4104 0.00000 308 3.4368 0.00000 309 3.4497 0.00000 310 3.5261 0.00000 311 3.5622 0.00000 312 3.5642 0.00000 313 3.6143 0.00000 314 3.6592 0.00000 315 3.6834 0.00000 316 3.7274 0.00000 317 3.7282 0.00000 318 3.7432 0.00000 319 3.7922 0.00000 320 3.8088 0.00000 321 3.8824 0.00000 322 3.8928 0.00000 323 3.9269 0.00000 324 3.9346 0.00000 325 3.9778 0.00000 326 4.0468 0.00000 327 4.0615 0.00000 328 4.0692 0.00000 329 4.0867 0.00000 330 4.1103 0.00000 331 4.1264 0.00000 332 4.1390 0.00000 333 4.1944 0.00000 334 4.2199 0.00000 335 4.2854 0.00000 336 4.2897 0.00000 337 4.3148 0.00000 338 4.3186 0.00000 339 4.3313 0.00000 340 4.3544 0.00000 341 4.3639 0.00000 342 4.4014 0.00000 343 4.4419 0.00000 344 4.4643 0.00000 345 4.4736 0.00000 346 4.4961 0.00000 347 4.5374 0.00000 348 4.5916 0.00000 349 4.5947 0.00000 350 4.6434 0.00000 351 4.6537 0.00000 352 4.6633 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1326 2.00000 2 -31.5686 2.00000 3 -31.5326 2.00000 4 -31.5318 2.00000 5 -31.3526 2.00000 6 -31.3525 2.00000 7 -31.1151 2.00000 8 -30.6558 2.00000 9 -27.5623 2.00000 10 -27.5531 2.00000 11 -27.0784 2.00000 12 -27.0713 2.00000 13 -26.4891 2.00000 14 -26.4890 2.00000 15 -26.1397 2.00000 16 -26.1395 2.00000 17 -24.4624 2.00000 18 -24.4205 2.00000 19 -24.1461 2.00000 20 -24.1417 2.00000 21 -24.0569 2.00000 22 -24.0442 2.00000 23 -23.7169 2.00000 24 -23.7151 2.00000 25 -23.6298 2.00000 26 -23.5943 2.00000 27 -23.5281 2.00000 28 -23.5115 2.00000 29 -23.4319 2.00000 30 -23.3859 2.00000 31 -23.3214 2.00000 32 -23.3125 2.00000 33 -23.2743 2.00000 34 -23.2472 2.00000 35 -23.2460 2.00000 36 -23.1642 2.00000 37 -23.0601 2.00000 38 -23.0589 2.00000 39 -23.0381 2.00000 40 -23.0040 2.00000 41 -23.0025 2.00000 42 -22.8766 2.00000 43 -22.8629 2.00000 44 -22.8388 2.00000 45 -22.7761 2.00000 46 -22.5066 2.00000 47 -22.5051 2.00000 48 -22.4635 2.00000 49 -22.3950 2.00000 50 -22.3895 2.00000 51 -22.3889 2.00000 52 -22.0381 2.00000 53 -22.0374 2.00000 54 -22.0007 2.00000 55 -21.9983 2.00000 56 -21.9803 2.00000 57 -21.9790 2.00000 58 -21.8989 2.00000 59 -21.8880 2.00000 60 -21.6881 2.00000 61 -21.6821 2.00000 62 -21.4876 2.00000 63 -17.7594 2.00000 64 -17.1136 2.00000 65 -16.7999 2.00000 66 -16.5435 2.00000 67 -16.4377 2.00000 68 -16.3649 2.00000 69 -16.2752 2.00000 70 -16.1117 2.00000 71 -15.6705 2.00000 72 -15.6101 2.00000 73 -15.5881 2.00000 74 -15.1117 2.00000 75 -15.1066 2.00000 76 -15.0835 2.00000 77 -15.0775 2.00000 78 -15.0725 2.00000 79 -15.0671 2.00000 80 -15.0471 2.00000 81 -15.0311 2.00000 82 -15.0137 2.00000 83 -14.9524 2.00000 84 -14.9431 2.00000 85 -14.8758 2.00000 86 -14.8713 2.00000 87 -14.7863 2.00000 88 -14.7803 2.00000 89 -14.6344 2.00000 90 -14.6137 2.00000 91 -14.5971 2.00000 92 -14.2165 2.00000 93 -14.1710 2.00000 94 -14.1589 2.00000 95 -13.2662 2.00000 96 -13.0465 2.00000 97 -13.0385 2.00000 98 -12.8531 2.00000 99 -12.4413 2.00000 100 -12.4311 2.00000 101 -12.2062 2.00000 102 -12.1852 2.00000 103 -12.0682 2.00000 104 -12.0199 2.00000 105 -11.8782 2.00000 106 -11.7528 2.00000 107 -11.6703 2.00000 108 -11.6454 2.00000 109 -11.6248 2.00000 110 -11.5916 2.00000 111 -11.5623 2.00000 112 -11.4922 2.00000 113 -11.2592 2.00000 114 -11.1894 2.00000 115 -11.1378 2.00000 116 -11.0990 2.00000 117 -11.0419 2.00000 118 -11.0184 2.00000 119 -10.9851 2.00000 120 -10.9548 2.00000 121 -10.7974 2.00000 122 -10.7462 2.00000 123 -10.6264 2.00000 124 -10.5944 2.00000 125 -10.4570 2.00000 126 -10.3684 2.00000 127 -10.2939 2.00000 128 -10.2581 2.00000 129 -10.0720 2.00000 130 -10.0645 2.00000 131 -9.9329 2.00000 132 -9.9139 2.00000 133 -9.8973 2.00000 134 -9.8845 2.00000 135 -9.8127 2.00000 136 -9.8021 2.00000 137 -9.7616 2.00000 138 -9.7555 2.00000 139 -9.7296 2.00000 140 -9.6547 2.00000 141 -9.6027 2.00000 142 -9.5922 2.00000 143 -9.5790 2.00000 144 -9.5569 2.00000 145 -9.5150 2.00000 146 -9.3101 2.00000 147 -9.1938 2.00000 148 -9.1785 2.00000 149 -9.0948 2.00000 150 -9.0257 2.00000 151 -9.0072 2.00000 152 -8.9179 2.00000 153 -8.9159 2.00000 154 -8.8912 2.00000 155 -8.8618 2.00000 156 -8.8247 2.00000 157 -8.8148 2.00000 158 -8.7022 2.00000 159 -8.6467 2.00000 160 -8.4768 2.00000 161 -8.4423 2.00000 162 -8.4056 2.00000 163 -8.1093 2.00000 164 -8.0321 2.00000 165 -7.9951 2.00000 166 -7.7227 2.00000 167 -7.6081 2.00000 168 -7.5968 2.00000 169 -7.5108 2.00000 170 -7.5106 2.00000 171 -7.4979 2.00000 172 -7.3565 2.00000 173 -7.2773 2.00000 174 -7.2764 2.00000 175 -7.1865 2.00000 176 -7.1854 2.00000 177 -7.1598 2.00000 178 -7.1204 2.00000 179 -7.1111 2.00000 180 -7.0768 2.00000 181 -7.0099 2.00000 182 -6.9340 2.00000 183 -6.9074 2.00000 184 -6.8755 2.00000 185 -6.8308 2.00000 186 -6.7676 2.00000 187 -6.7581 2.00000 188 -6.7447 2.00000 189 -6.7120 2.00000 190 -6.7104 2.00000 191 -6.7022 2.00000 192 -6.6133 2.00000 193 -6.5164 2.00000 194 -6.5065 2.00000 195 -6.5018 2.00000 196 -6.4952 2.00000 197 -6.4779 2.00000 198 -6.4000 2.00000 199 -6.3985 2.00000 200 -6.3971 2.00000 201 -6.3034 2.00000 202 -6.2990 2.00000 203 -6.2851 2.00000 204 -6.2426 2.00000 205 -6.2209 2.00000 206 -6.1836 2.00000 207 -6.0940 2.00000 208 -6.0431 2.00000 209 -6.0363 2.00000 210 -6.0141 2.00000 211 -5.9982 2.00000 212 -5.9789 2.00000 213 -5.9477 2.00000 214 -5.9339 2.00000 215 -5.8789 2.00000 216 -5.8249 2.00000 217 -5.7903 2.00000 218 -5.7245 2.00000 219 -5.7151 2.00000 220 -5.6735 2.00000 221 -5.6728 2.00000 222 -5.6611 2.00000 223 -5.6510 2.00000 224 -5.5966 2.00000 225 -5.5599 2.00000 226 -5.5336 2.00000 227 -5.4600 2.00000 228 -5.4009 2.00000 229 -5.3611 2.00000 230 -5.3416 2.00000 231 -5.3408 2.00000 232 -5.3353 2.00000 233 -5.2728 2.00000 234 -5.1783 2.00000 235 -5.1670 2.00000 236 -5.1233 2.00000 237 -5.1179 2.00000 238 -5.0639 2.00000 239 -5.0400 2.00000 240 -5.0373 2.00000 241 -5.0315 2.00000 242 -5.0027 2.00000 243 -4.8903 2.00000 244 -4.8894 2.00000 245 -4.8298 2.00000 246 -4.8065 2.00000 247 -4.7908 2.00000 248 -4.7505 2.00000 249 -4.7326 2.00000 250 -4.7291 2.00000 251 -4.7112 2.00000 252 -4.6799 2.00000 253 -4.6232 2.00000 254 -4.6038 2.00000 255 -4.5964 2.00000 256 -4.4638 2.00000 257 -4.4507 2.00000 258 -4.4341 2.00000 259 -4.4230 2.00000 260 -4.3426 2.00000 261 -4.2989 2.00000 262 -4.2804 2.00000 263 -4.2421 2.00000 264 -4.2138 2.00000 265 -4.2014 2.00000 266 -4.1594 2.00000 267 -4.1502 2.00000 268 -4.1208 2.00000 269 -4.1200 2.00000 270 -4.0937 2.00000 271 -4.0863 2.00000 272 -4.0132 2.00000 273 -3.9668 2.00000 274 -3.9379 2.00000 275 -3.8211 2.00000 276 -3.8086 2.00000 277 -3.6820 2.00000 278 -3.6390 2.00000 279 -3.5883 2.00000 280 -3.4775 2.00000 281 0.8530 0.00000 282 0.9477 0.00000 283 1.4023 0.00000 284 1.4477 0.00000 285 1.7360 0.00000 286 1.8295 0.00000 287 1.8821 0.00000 288 1.9136 0.00000 289 2.1666 0.00000 290 2.2349 0.00000 291 2.3151 0.00000 292 2.3771 0.00000 293 2.6104 0.00000 294 2.6557 0.00000 295 2.7150 0.00000 296 2.8300 0.00000 297 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0.000000 0.012057 1.74034 2.25034 3.99595 -0.009978 0.009062 -0.025053 1.74034 13.80526 3.99595 -0.009978 -0.009062 -0.025053 0.40332 2.38782 3.12174 0.010768 0.006647 -0.001719 0.40332 13.66778 3.12174 0.010768 -0.006647 -0.001719 4.36354 5.59722 0.65875 0.008894 -0.003545 0.005751 4.36354 10.45838 0.65875 0.008894 0.003545 0.005751 5.17292 6.67507 1.33524 -0.001154 -0.003341 -0.007917 5.17292 9.38053 1.33524 -0.001154 0.003341 -0.007917 1.72888 1.48550 -0.06063 -0.009384 -0.012853 -0.007280 1.72888 14.57010 -0.06063 -0.009384 0.012853 -0.007280 3.25796 1.88623 0.13014 0.009082 -0.009572 -0.007660 3.25796 14.16937 0.13014 0.009082 0.009572 -0.007660 8.00823 1.85777 4.03664 0.006107 0.006769 -0.003756 8.00823 14.19783 4.03664 0.006107 -0.006769 -0.003756 7.71981 3.05168 3.07338 0.013098 -0.004497 0.005735 7.71981 13.00392 3.07338 0.013098 0.004497 0.005735 5.46880 0.00000 5.14885 0.004641 0.000000 0.003190 4.10283 0.00000 5.93690 0.008734 0.000000 0.005852 ----------------------------------------------------------------------------------- total drift: -0.127204 0.000000 0.310670 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5329093490 eV energy without entropy= -677.5329093490 energy(sigma->0) = -677.53290935 d Force = 0.1215297E-02[ 0.796E-03, 0.163E-02] d Energy = 0.1222847E-02-0.755E-05 d Force = 0.4106835E+01[ 0.411E+01, 0.411E+01] d Ewald = 0.4106835E+01 0.331E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001223 1 .order -0.001215 -0.001635 -0.000796 (g-gl).g = 0.559E-02 g.g = 0.564E-02 gl.gl = 0.607E-02 g(Force) = 0.564E-02 g(Stress)= 0.000E+00 ortho =-0.539E-04 gamma = 0.92122 trial = 0.29265 opt step = 0.57040 (harmonic = 0.57040) maximal distance =0.00309629 next E = -677.533280 (d E = -0.00159) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5297211E-03 (-0.1822572E-01) number of electron 559.9999980 magnetization augmentation part 34.7563204 magnetization free energy = -0.668430262529E+03 energy without entropy= -0.668430262529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3484847E-03 (-0.4607895E-03) number of electron 559.9999980 magnetization augmentation part 34.7557091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0536 1.0536 free energy = -0.668430611013E+03 energy without entropy= -0.668430611013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 369( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3280876E-04 (-0.1438412E-04) number of electron 559.9999980 magnetization augmentation part 34.7557091 magnetization free energy = -0.668430578204E+03 energy without entropy= -0.668430578204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1252072 Edisp (eV): -9.10270 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 94931.12375 94510.55173************ 0.00000 0.00000 951.52493 Hartree104019.10955104171.23662-93128.65560 -0.00000 -0.00000 556.42251 E(xc) -2505.00827 -2508.03936 -2507.29980 -0.00000 -0.00000 3.31395 Local ************************192144.80559 0.00000 0.00000 -1396.21714 n-local -663.50565 -680.97594 -677.34536 -0.00000 -0.00000 -3.85165 augment 149.65331 163.59271 161.49657 0.00000 -0.00000 -6.41569 Kinetic 10104.23031 10327.37637 10269.67687 0.00000 -0.00000 -105.94477 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56252 -9.37774 -8.08709 0.00000 -0.00000 0.24720 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0.40377 13.66745 3.12159 -0.020450 -0.005335 0.003892 4.36390 5.59724 0.65880 0.005821 -0.022998 0.010668 4.36390 10.45836 0.65880 0.005821 0.022998 0.010668 5.17338 6.67525 1.33509 0.002593 -0.005797 -0.001393 5.17338 9.38035 1.33509 0.002593 0.005797 -0.001393 1.72912 1.48529 -0.06083 -0.007331 -0.005001 -0.006871 1.72912 14.57031 -0.06083 -0.007331 0.005001 -0.006871 3.25768 1.88614 0.12951 0.025418 -0.013292 -0.004675 3.25768 14.16946 0.12951 0.025418 0.013292 -0.004675 8.00811 1.85778 4.03668 0.004745 0.008366 -0.005972 8.00811 14.19782 4.03668 0.004745 -0.008366 -0.005972 7.72028 3.05187 3.07330 0.001314 -0.002956 -0.004143 7.72028 13.00373 3.07330 0.001314 0.002956 -0.004143 5.46913 0.00000 5.14907 0.005407 0.000000 -0.004627 4.10332 0.00000 5.93735 -0.006875 0.000000 0.001778 ----------------------------------------------------------------------------------- total drift: -0.095357 0.000000 0.304333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5332796901 eV energy without entropy= -677.5332796901 energy(sigma->0) = -677.53327969 d Force = 0.3718184E-03[-0.118E-04, 0.755E-03] d Energy = 0.3703411E-03 0.148E-05 d Force = 0.3897051E+01[ 0.390E+01, 0.390E+01] d Ewald = 0.3897052E+01-0.102E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1481249E-02 (-0.2903812E-01) number of electron 559.9999980 magnetization augmentation part 34.7573557 magnetization free energy = -0.668432092262E+03 energy without entropy= -0.668432092262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5856413E-03 (-0.6850235E-03) number of electron 559.9999980 magnetization augmentation part 34.7566494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0076 1.0076 free energy = -0.668432677903E+03 energy without entropy= -0.668432677903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 370( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4150324E-04 (-0.1765883E-04) number of electron 559.9999980 magnetization augmentation part 34.7566494 magnetization free energy = -0.668432636400E+03 energy without entropy= -0.668432636400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8453 2 -38.3882 3 -38.8063 4 -38.8063 5 -37.9254 6 -39.4090 7 -38.5961 8 -38.5961 9 -43.1885 10 -43.1885 11 -43.6248 12 -43.6248 13 -43.7921 14 -43.8878 15 -43.3299 16 -43.3299 17 -98.0934 18 -98.0934 19 -97.7879 20 -97.7879 21 -99.0880 22 -99.0880 23 -98.7259 24 -98.7259 25 -97.1550 26 -96.9052 27 -96.6794 28 -96.6794 29 -98.1065 30 -97.4592 31 -96.4886 32 -96.4886 33 -77.8220 34 -77.8220 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0.810E+01 0.000E+00 0.625E+00 0.549E-03 0.216E-12 -.416E-03 ----------------------------------------------------------------------------------------------- -.170E+02 0.648E-10 0.655E+02 0.129E-11 -.156E-12 -.293E-11 0.169E+02 0.000E+00 -.653E+02 -.712E-01 0.629E-11 0.142E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12484 8.02780 3.72073 -0.001204 0.000000 0.002418 4.55588 8.02780 6.43975 -0.002402 0.000000 0.005677 5.42959 13.33573 6.35240 0.005262 0.000203 -0.004322 5.42959 2.71987 6.35240 0.005262 -0.000203 -0.004322 1.48010 0.00000 8.19484 -0.009156 0.000000 -0.000772 3.01287 0.00000 3.28931 0.007102 0.000000 0.002703 3.13467 4.75696 4.49573 -0.002450 -0.002347 -0.002990 3.13467 11.29864 4.49573 -0.002450 0.002347 -0.002990 8.88220 11.91492 5.27044 0.006464 0.006681 0.006087 8.88220 4.14068 5.27044 0.006464 -0.006681 0.006087 2.01921 3.48209 1.48703 -0.001641 -0.011203 0.001717 2.01921 12.57351 1.48703 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0.003802 -0.005407 8.00808 14.19767 4.03661 0.002442 -0.003802 -0.005407 7.72078 3.05201 3.07315 -0.003829 -0.001384 -0.008529 7.72078 13.00359 3.07315 -0.003829 0.001384 -0.008529 5.46956 0.00000 5.14921 0.004317 0.000000 -0.004639 4.10369 0.00000 5.93784 -0.005165 0.000000 0.000628 ----------------------------------------------------------------------------------- total drift: -0.112160 0.000000 0.303617 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5344976248 eV energy without entropy= -677.5344976248 energy(sigma->0) = -677.53449762 d Force = 0.1193177E-02[ 0.756E-03, 0.163E-02] d Energy = 0.1217935E-02-0.248E-04 d Force = 0.5839332E+01[ 0.584E+01, 0.584E+01] d Ewald = 0.5839333E+01-0.936E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001218 1 .order -0.001193 -0.001631 -0.000756 (g-gl).g = 0.457E-02 g.g = 0.472E-02 gl.gl = 0.564E-02 g(Force) = 0.472E-02 g(Stress)= 0.000E+00 ortho =-0.426E-04 gamma = 0.81100 trial = 0.34820 opt step = 0.64883 (harmonic = 0.64883) maximal distance =0.00342611 next E = -677.534799 (d E = -0.00152) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7054394E-03 (-0.2139818E-01) number of electron 559.9999980 magnetization augmentation part 34.7582634 magnetization free energy = -0.668433383343E+03 energy without entropy= -0.668433383343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4051173E-03 (-0.4878606E-03) number of electron 559.9999980 magnetization augmentation part 34.7576448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0388 1.0388 free energy = -0.668433788460E+03 energy without entropy= -0.668433788460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 371( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2969150E-04 (-0.1322109E-04) number of electron 559.9999980 magnetization augmentation part 34.7576448 magnetization free energy = -0.668433758768E+03 energy without entropy= -0.668433758768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8453 2 -38.3873 3 -38.8061 4 -38.8061 5 -37.9250 6 -39.4094 7 -38.5942 8 -38.5942 9 -43.1875 10 -43.1875 11 -43.6229 12 -43.6229 13 -43.7945 14 -43.8873 15 -43.3307 16 -43.3307 17 -98.0925 18 -98.0925 19 -97.7867 20 -97.7867 21 -99.0897 22 -99.0897 23 -98.7227 24 -98.7227 25 -97.1539 26 -96.9051 27 -96.6769 28 -96.6769 29 -98.1065 30 -97.4614 31 -96.4876 32 -96.4876 33 -77.8215 34 -77.8215 35 -77.6878 36 -77.6878 37 -77.7452 38 -77.7452 39 -77.4955 40 -77.4955 41 -77.2695 42 -77.2695 43 -77.2811 44 -77.2811 45 -77.9235 46 -77.9235 47 -77.3415 48 -77.3415 49 -78.9255 50 -79.8726 51 -78.7487 52 -78.7487 53 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0.000E+00 -.656E+02 -.615E-01 -.508E-11 0.183E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12487 8.02780 3.72070 -0.001400 0.000000 0.003261 4.55596 8.02780 6.44070 -0.003683 0.000000 0.006824 5.43002 13.33560 6.35219 0.005508 -0.000983 -0.003506 5.43002 2.72000 6.35219 0.005508 0.000983 -0.003506 1.47966 0.00000 8.19431 -0.011191 0.000000 -0.001980 3.01302 0.00000 3.28946 0.007418 0.000000 0.003201 3.13486 4.75720 4.49558 -0.001670 -0.001150 -0.003796 3.13486 11.29840 4.49558 -0.001670 0.001150 -0.003796 8.88216 11.91483 5.27029 0.007145 0.007090 0.007307 8.88216 4.14077 5.27029 0.007145 -0.007090 0.007307 2.01910 3.48231 1.48677 0.007332 -0.013553 0.005908 2.01910 12.57329 1.48677 0.007332 0.013553 0.005908 1.32782 8.02780 1.32567 -0.005057 0.000000 0.010005 6.05265 0.00000 1.42786 0.003005 0.000000 0.003862 6.54894 11.80773 9.27065 0.041368 0.015573 -0.002819 6.54894 4.24787 9.27065 0.041368 -0.015573 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4.10402 0.00000 5.93827 -0.004050 0.000000 -0.000354 ----------------------------------------------------------------------------------- total drift: -0.067495 0.000000 0.298812 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5348935476 eV energy without entropy= -677.5348935476 energy(sigma->0) = -677.53489355 d Force = 0.3694394E-03[ 0.865E-04, 0.652E-03] d Energy = 0.3959229E-03-0.265E-04 d Force = 0.5041210E+01[ 0.504E+01, 0.504E+01] d Ewald = 0.5041210E+01 0.131E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1391709E-02 (-0.2348421E-01) number of electron 559.9999980 magnetization augmentation part 34.7568780 magnetization free energy = -0.668435180169E+03 energy without entropy= -0.668435180169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4577924E-03 (-0.5368410E-03) number of electron 559.9999980 magnetization augmentation part 34.7573137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 1.0214 free energy = -0.668435637961E+03 energy without entropy= -0.668435637961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 372( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2804926E-04 (-0.1391980E-04) number of electron 559.9999980 magnetization augmentation part 34.7573137 magnetization free energy = -0.668435609912E+03 energy without entropy= -0.668435609912E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8453 2 -38.3872 3 -38.8057 4 -38.8057 5 -37.9245 6 -39.4079 7 -38.5930 8 -38.5930 9 -43.1872 10 -43.1872 11 -43.6227 12 -43.6227 13 -43.7954 14 -43.8847 15 -43.3328 16 -43.3328 17 -98.0929 18 -98.0929 19 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6.38820 9.79653 0.000001 -0.008321 0.007077 0.90702 9.98485 5.98977 0.002103 0.011259 0.007864 0.90702 6.07075 5.98977 0.002103 -0.011259 0.007864 1.31656 11.15499 6.99364 0.000695 -0.000412 -0.009398 1.31656 4.90061 6.99364 0.000695 0.000412 -0.009398 2.41921 8.02780 3.67636 0.000234 0.000000 0.008044 3.67523 8.02780 2.66283 -0.007797 0.000000 0.007035 8.30025 0.00000 0.04538 -0.031253 0.000000 0.012336 7.11005 0.00000 -1.04032 0.001180 0.000000 -0.005416 5.82225 0.00000 9.60229 0.009138 0.000000 -0.007347 4.36784 0.00000 10.14441 0.004798 0.000000 0.012254 1.73924 2.25022 3.99464 0.012067 0.003980 0.032592 1.73924 13.80538 3.99464 0.012067 -0.003980 0.032592 0.40383 2.38928 3.12144 -0.006744 0.001727 0.003495 0.40383 13.66632 3.12144 -0.006744 -0.001727 0.003495 4.36532 5.59640 0.65952 0.017920 0.019333 0.006332 4.36532 10.45920 0.65952 0.017920 -0.019333 0.006332 5.17493 6.67545 1.33485 0.010018 -0.004419 0.008402 5.17493 9.38015 1.33485 0.010018 0.004419 0.008402 1.72942 1.48466 -0.06173 -0.007186 0.009183 -0.004592 1.72942 14.57094 -0.06173 -0.007186 -0.009183 -0.004592 3.25801 1.88542 0.12751 -0.010698 0.013102 -0.006015 3.25801 14.17018 0.12751 -0.010698 -0.013102 -0.006015 8.00802 1.85817 4.03645 0.000083 0.000096 -0.004358 8.00802 14.19743 4.03645 0.000083 -0.000096 -0.004358 7.72150 3.05225 3.07278 -0.005535 -0.000808 -0.006652 7.72150 13.00335 3.07278 -0.005535 0.000808 -0.006652 5.47029 0.00000 5.14940 -0.000208 0.000000 0.000771 4.10427 0.00000 5.93865 0.003641 0.000000 -0.000043 ----------------------------------------------------------------------------------- total drift: -0.060084 0.000000 0.286359 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5362473286 eV energy without entropy= -677.5362473286 energy(sigma->0) = -677.53624733 d Force = 0.1307319E-02[ 0.105E-02, 0.156E-02] d Energy = 0.1353781E-02-0.465E-04 d Force = 0.9269769E+01[ 0.927E+01, 0.927E+01] d Ewald = 0.9269767E+01 0.180E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001354 1 .order -0.001307 -0.001563 -0.001052 (g-gl).g = 0.546E-02 g.g = 0.626E-02 gl.gl = 0.472E-02 g(Force) = 0.626E-02 g(Stress)= 0.000E+00 ortho = 0.288E-03 gamma = 1.15637 trial = 0.23687 opt step = 0.72465 (harmonic = 0.72465) maximal distance =0.00511455 next E = -677.537284 (d E = -0.00239) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3478876E-03 (-0.1000764E+00) number of electron 559.9999979 magnetization augmentation part 34.7547230 magnetization free energy = -0.668435985849E+03 energy without entropy= -0.668435985849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1985524E-02 (-0.2320363E-02) number of electron 559.9999979 magnetization augmentation part 34.7557980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0199 1.0199 free energy = -0.668437971372E+03 energy without entropy= -0.668437971372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1439610E-03 (-0.5886499E-04) number of electron 559.9999979 magnetization augmentation part 34.7549686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 1.0264 1.7948 free energy = -0.668437827411E+03 energy without entropy= -0.668437827411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 373( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3158888E-04 (-0.3662550E-04) number of electron 559.9999979 magnetization augmentation part 34.7549686 magnetization free energy = -0.668437795822E+03 energy without entropy= -0.668437795822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8455 2 -38.3890 3 -38.8050 4 -38.8050 5 -37.9230 6 -39.4015 7 -38.5926 8 -38.5926 9 -43.1879 10 -43.1879 11 -43.6247 12 -43.6247 13 -43.7946 14 -43.8768 15 -43.3406 16 -43.3406 17 -98.0975 18 -98.0975 19 -97.7858 20 -97.7858 21 -99.0926 22 -99.0926 23 -98.7169 24 -98.7169 25 -97.1583 26 -96.9082 27 -96.6784 28 -96.6784 29 -98.1034 30 -97.4530 31 -96.4891 32 -96.4891 33 -77.8260 34 -77.8260 35 -77.7082 36 -77.7082 37 -77.7449 38 -77.7449 39 -77.4887 40 -77.4887 41 -77.2684 42 -77.2684 43 -77.2790 44 -77.2790 45 -77.9282 46 -77.9282 47 -77.3412 48 -77.3412 49 -78.9323 50 -79.8700 51 -78.7520 52 -78.7520 53 -77.0173 54 -77.0173 55 -78.6188 56 -78.6188 57 -78.7220 58 -78.7220 59 -78.9934 60 -78.5358 61 -78.5358 62 -78.5045 63 -78.5045 64 -78.6151 65 -78.6151 66 -78.8351 67 -78.8351 68 -78.6474 69 -78.6474 70 -78.1351 71 -78.1351 72 -78.7598 73 -78.7598 74 -78.1155 75 -78.1155 76 -79.9437 77 -76.8086 78 -79.2264 79 -79.2264 80 -77.7300 81 -77.7300 82 -79.4236 83 -79.4236 84 -79.4798 85 -79.4798 86 -78.5598 87 -42.8508 88 -41.8508 89 -42.5416 90 -43.9200 91 -41.6378 92 -41.6378 93 -42.1448 94 -42.1448 95 -40.8324 96 -40.8324 97 -40.9020 98 -40.9020 99 -41.8745 100 -41.8745 101 -41.6065 102 -41.6065 103 -42.1190 104 -42.1190 105 -41.5125 106 -41.5125 107 -42.0605 108 -42.6240 109 -42.4896 110 -44.0131 111 -40.9027 112 -40.7867 113 -41.9241 114 -41.9241 115 -42.6654 116 -42.6654 117 -41.6676 118 -41.6676 119 -41.4633 120 -41.4633 121 -42.4444 122 -42.4444 123 -42.9801 124 -42.9801 125 -42.8514 126 -42.8514 127 -42.3884 128 -42.3884 129 -42.4139 130 -42.3649 E-fermi : -3.1880 XC(G=0): -4.2248 alpha+bet : -3.3226 Fermi energy: -3.1879546199 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 150 -9.0712 2.00000 151 -9.0405 2.00000 152 -9.0131 2.00000 153 -8.9708 2.00000 154 -8.8892 2.00000 155 -8.8512 2.00000 156 -8.8454 2.00000 157 -8.8264 2.00000 158 -8.7171 2.00000 159 -8.6671 2.00000 160 -8.4861 2.00000 161 -8.4504 2.00000 162 -8.4055 2.00000 163 -8.1054 2.00000 164 -8.0364 2.00000 165 -7.9951 2.00000 166 -7.7243 2.00000 167 -7.6099 2.00000 168 -7.6061 2.00000 169 -7.5164 2.00000 170 -7.4834 2.00000 171 -7.4477 2.00000 172 -7.3663 2.00000 173 -7.2945 2.00000 174 -7.2687 2.00000 175 -7.2023 2.00000 176 -7.1913 2.00000 177 -7.1204 2.00000 178 -7.1161 2.00000 179 -7.1123 2.00000 180 -7.0872 2.00000 181 -7.0493 2.00000 182 -7.0045 2.00000 183 -6.9869 2.00000 184 -6.8999 2.00000 185 -6.8230 2.00000 186 -6.7744 2.00000 187 -6.7578 2.00000 188 -6.7377 2.00000 189 -6.7347 2.00000 190 -6.6668 2.00000 191 -6.6436 2.00000 192 -6.5758 2.00000 193 -6.4955 2.00000 194 -6.4938 2.00000 195 -6.4853 2.00000 196 -6.4637 2.00000 197 -6.4458 2.00000 198 -6.3868 2.00000 199 -6.3838 2.00000 200 -6.3815 2.00000 201 -6.3009 2.00000 202 -6.2907 2.00000 203 -6.2757 2.00000 204 -6.2585 2.00000 205 -6.2171 2.00000 206 -6.1946 2.00000 207 -6.1108 2.00000 208 -6.0648 2.00000 209 -6.0452 2.00000 210 -6.0449 2.00000 211 -6.0018 2.00000 212 -5.9751 2.00000 213 -5.9533 2.00000 214 -5.9453 2.00000 215 -5.8296 2.00000 216 -5.7945 2.00000 217 -5.7813 2.00000 218 -5.7460 2.00000 219 -5.7264 2.00000 220 -5.6683 2.00000 221 -5.6675 2.00000 222 -5.6636 2.00000 223 -5.5989 2.00000 224 -5.5601 2.00000 225 -5.5354 2.00000 226 -5.5042 2.00000 227 -5.4844 2.00000 228 -5.4205 2.00000 229 -5.3711 2.00000 230 -5.3552 2.00000 231 -5.3425 2.00000 232 -5.3384 2.00000 233 -5.2741 2.00000 234 -5.1771 2.00000 235 -5.1662 2.00000 236 -5.1400 2.00000 237 -5.1140 2.00000 238 -5.0816 2.00000 239 -5.0500 2.00000 240 -5.0453 2.00000 241 -5.0338 2.00000 242 -4.9910 2.00000 243 -4.9020 2.00000 244 -4.8901 2.00000 245 -4.8291 2.00000 246 -4.8055 2.00000 247 -4.7877 2.00000 248 -4.7573 2.00000 249 -4.7390 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0.00000 301 3.1354 0.00000 302 3.1551 0.00000 303 3.1832 0.00000 304 3.2641 0.00000 305 3.3125 0.00000 306 3.3503 0.00000 307 3.4155 0.00000 308 3.4335 0.00000 309 3.4463 0.00000 310 3.5247 0.00000 311 3.5599 0.00000 312 3.5646 0.00000 313 3.6123 0.00000 314 3.6632 0.00000 315 3.6803 0.00000 316 3.7258 0.00000 317 3.7264 0.00000 318 3.7400 0.00000 319 3.7973 0.00000 320 3.8078 0.00000 321 3.8801 0.00000 322 3.8896 0.00000 323 3.9290 0.00000 324 3.9339 0.00000 325 3.9788 0.00000 326 4.0477 0.00000 327 4.0546 0.00000 328 4.0681 0.00000 329 4.0861 0.00000 330 4.1059 0.00000 331 4.1267 0.00000 332 4.1458 0.00000 333 4.1931 0.00000 334 4.2213 0.00000 335 4.2842 0.00000 336 4.2935 0.00000 337 4.3159 0.00000 338 4.3161 0.00000 339 4.3352 0.00000 340 4.3485 0.00000 341 4.3624 0.00000 342 4.4083 0.00000 343 4.4345 0.00000 344 4.4594 0.00000 345 4.4709 0.00000 346 4.4958 0.00000 347 4.5345 0.00000 348 4.5907 0.00000 349 4.5945 0.00000 350 4.6420 0.00000 351 4.6584 0.00000 352 4.6673 0.00000 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-22.4535 2.00000 49 -22.3850 2.00000 50 -22.3824 2.00000 51 -22.3816 2.00000 52 -22.0478 2.00000 53 -22.0470 2.00000 54 -22.0112 2.00000 55 -22.0086 2.00000 56 -21.9848 2.00000 57 -21.9836 2.00000 58 -21.9009 2.00000 59 -21.8905 2.00000 60 -21.6861 2.00000 61 -21.6797 2.00000 62 -21.4917 2.00000 63 -17.7523 2.00000 64 -17.1132 2.00000 65 -16.8012 2.00000 66 -16.5415 2.00000 67 -16.4309 2.00000 68 -16.3583 2.00000 69 -16.2770 2.00000 70 -16.1127 2.00000 71 -15.6649 2.00000 72 -15.6040 2.00000 73 -15.5822 2.00000 74 -15.1106 2.00000 75 -15.1052 2.00000 76 -15.0844 2.00000 77 -15.0783 2.00000 78 -15.0721 2.00000 79 -15.0667 2.00000 80 -15.0467 2.00000 81 -15.0315 2.00000 82 -15.0133 2.00000 83 -14.9488 2.00000 84 -14.9398 2.00000 85 -14.8732 2.00000 86 -14.8688 2.00000 87 -14.7829 2.00000 88 -14.7768 2.00000 89 -14.6343 2.00000 90 -14.6135 2.00000 91 -14.5972 2.00000 92 -14.2107 2.00000 93 -14.1651 2.00000 94 -14.1531 2.00000 95 -13.2721 2.00000 96 -13.0517 2.00000 97 -13.0249 2.00000 98 -12.8415 2.00000 99 -12.4463 2.00000 100 -12.4263 2.00000 101 -12.2049 2.00000 102 -12.1843 2.00000 103 -12.0643 2.00000 104 -12.0161 2.00000 105 -11.8671 2.00000 106 -11.7430 2.00000 107 -11.6743 2.00000 108 -11.6470 2.00000 109 -11.6259 2.00000 110 -11.5921 2.00000 111 -11.5618 2.00000 112 -11.4927 2.00000 113 -11.2592 2.00000 114 -11.1867 2.00000 115 -11.1388 2.00000 116 -11.0981 2.00000 117 -11.0407 2.00000 118 -11.0171 2.00000 119 -10.9848 2.00000 120 -10.9531 2.00000 121 -10.7963 2.00000 122 -10.7450 2.00000 123 -10.6284 2.00000 124 -10.5956 2.00000 125 -10.4566 2.00000 126 -10.3710 2.00000 127 -10.2951 2.00000 128 -10.2507 2.00000 129 -10.0656 2.00000 130 -10.0589 2.00000 131 -9.9306 2.00000 132 -9.9139 2.00000 133 -9.8942 2.00000 134 -9.8847 2.00000 135 -9.8155 2.00000 136 -9.8028 2.00000 137 -9.7620 2.00000 138 -9.7495 2.00000 139 -9.7317 2.00000 140 -9.6532 2.00000 141 -9.6005 2.00000 142 -9.5932 2.00000 143 -9.5773 2.00000 144 -9.5564 2.00000 145 -9.5172 2.00000 146 -9.3158 2.00000 147 -9.1949 2.00000 148 -9.1809 2.00000 149 -9.0956 2.00000 150 -9.0263 2.00000 151 -9.0042 2.00000 152 -8.9222 2.00000 153 -8.9215 2.00000 154 -8.8902 2.00000 155 -8.8639 2.00000 156 -8.8302 2.00000 157 -8.8180 2.00000 158 -8.7031 2.00000 159 -8.6480 2.00000 160 -8.4735 2.00000 161 -8.4445 2.00000 162 -8.4081 2.00000 163 -8.1034 2.00000 164 -8.0330 2.00000 165 -7.9959 2.00000 166 -7.7171 2.00000 167 -7.6045 2.00000 168 -7.5924 2.00000 169 -7.5071 2.00000 170 -7.5057 2.00000 171 -7.4907 2.00000 172 -7.3553 2.00000 173 -7.2765 2.00000 174 -7.2740 2.00000 175 -7.1864 2.00000 176 -7.1850 2.00000 177 -7.1573 2.00000 178 -7.1237 2.00000 179 -7.1119 2.00000 180 -7.0801 2.00000 181 -7.0083 2.00000 182 -6.9351 2.00000 183 -6.9056 2.00000 184 -6.8739 2.00000 185 -6.8314 2.00000 186 -6.7665 2.00000 187 -6.7602 2.00000 188 -6.7477 2.00000 189 -6.7118 2.00000 190 -6.7115 2.00000 191 -6.7042 2.00000 192 -6.6120 2.00000 193 -6.5164 2.00000 194 -6.5083 2.00000 195 -6.5011 2.00000 196 -6.4926 2.00000 197 -6.4782 2.00000 198 -6.4018 2.00000 199 -6.3985 2.00000 200 -6.3955 2.00000 201 -6.3028 2.00000 202 -6.2994 2.00000 203 -6.2870 2.00000 204 -6.2431 2.00000 205 -6.2199 2.00000 206 -6.1828 2.00000 207 -6.0946 2.00000 208 -6.0413 2.00000 209 -6.0328 2.00000 210 -6.0134 2.00000 211 -5.9972 2.00000 212 -5.9786 2.00000 213 -5.9483 2.00000 214 -5.9350 2.00000 215 -5.8795 2.00000 216 -5.8263 2.00000 217 -5.7920 2.00000 218 -5.7298 2.00000 219 -5.7158 2.00000 220 -5.6733 2.00000 221 -5.6705 2.00000 222 -5.6602 2.00000 223 -5.6477 2.00000 224 -5.5980 2.00000 225 -5.5592 2.00000 226 -5.5291 2.00000 227 -5.4624 2.00000 228 -5.4043 2.00000 229 -5.3596 2.00000 230 -5.3445 2.00000 231 -5.3414 2.00000 232 -5.3380 2.00000 233 -5.2765 2.00000 234 -5.1808 2.00000 235 -5.1624 2.00000 236 -5.1214 2.00000 237 -5.1193 2.00000 238 -5.0690 2.00000 239 -5.0421 2.00000 240 -5.0400 2.00000 241 -5.0302 2.00000 242 -5.0028 2.00000 243 -4.8923 2.00000 244 -4.8906 2.00000 245 -4.8260 2.00000 246 -4.8003 2.00000 247 -4.7883 2.00000 248 -4.7457 2.00000 249 -4.7332 2.00000 250 -4.7253 2.00000 251 -4.7044 2.00000 252 -4.6731 2.00000 253 -4.6190 2.00000 254 -4.6008 2.00000 255 -4.5899 2.00000 256 -4.4604 2.00000 257 -4.4516 2.00000 258 -4.4351 2.00000 259 -4.4231 2.00000 260 -4.3427 2.00000 261 -4.2928 2.00000 262 -4.2806 2.00000 263 -4.2378 2.00000 264 -4.2131 2.00000 265 -4.1983 2.00000 266 -4.1559 2.00000 267 -4.1482 2.00000 268 -4.1209 2.00000 269 -4.1181 2.00000 270 -4.0898 2.00000 271 -4.0873 2.00000 272 -4.0127 2.00000 273 -3.9638 2.00000 274 -3.9365 2.00000 275 -3.8160 2.00000 276 -3.8042 2.00000 277 -3.6808 2.00000 278 -3.6427 2.00000 279 -3.5920 2.00000 280 -3.4775 2.00000 281 0.8508 0.00000 282 0.9434 0.00000 283 1.3992 0.00000 284 1.4440 0.00000 285 1.7362 0.00000 286 1.8277 0.00000 287 1.8809 0.00000 288 1.9135 0.00000 289 2.1662 0.00000 290 2.2344 0.00000 291 2.3159 0.00000 292 2.3757 0.00000 293 2.6066 0.00000 294 2.6536 0.00000 295 2.7151 0.00000 296 2.8271 0.00000 297 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0.000000 -0.004058 1.73896 2.25026 3.99489 0.010172 0.006756 0.004554 1.73896 13.80534 3.99489 0.010172 -0.006756 0.004554 0.40353 2.39001 3.12148 0.022442 0.000381 -0.005023 0.40353 13.66559 3.12148 0.022442 -0.000381 -0.005023 4.36647 5.59609 0.66010 0.020178 0.034618 0.001292 4.36647 10.45951 0.66010 0.020178 -0.034618 0.001292 5.17616 6.67550 1.33501 -0.004681 -0.005687 -0.014227 5.17616 9.38010 1.33501 -0.004681 0.005687 -0.014227 1.72955 1.48450 -0.06237 -0.017753 -0.000950 -0.002077 1.72955 14.57110 -0.06237 -0.017753 0.000950 -0.002077 3.25813 1.88515 0.12618 -0.022754 0.018569 -0.004758 3.25813 14.17045 0.12618 -0.022754 -0.018569 -0.004758 8.00797 1.85841 4.03623 -0.000348 -0.000440 -0.003584 8.00797 14.19719 4.03623 -0.000348 0.000440 -0.003584 7.72210 3.05248 3.07225 0.001230 -0.002940 0.005004 7.72210 13.00312 3.07225 0.001230 0.002940 0.005004 5.47105 0.00000 5.14953 -0.006810 0.000000 0.011243 4.10478 0.00000 5.93943 0.018652 0.000000 -0.000363 ----------------------------------------------------------------------------------- total drift: -0.029691 0.000000 0.261977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5374090031 eV energy without entropy= -677.5374090031 energy(sigma->0) = -677.53740900 d Force = 0.9072089E-03[-0.352E-03, 0.217E-02] d Energy = 0.1161675E-02-0.254E-03 d Force = 0.1909199E+02[ 0.191E+02, 0.191E+02] d Ewald = 0.1909200E+02-0.188E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8538968E-03 (-0.2477777E-01) number of electron 559.9999980 magnetization augmentation part 34.7539400 magnetization free energy = -0.668438681308E+03 energy without entropy= -0.668438681308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5009980E-03 (-0.5891567E-03) number of electron 559.9999980 magnetization augmentation part 34.7549799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9670 0.9670 free energy = -0.668439182306E+03 energy without entropy= -0.668439182306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 374( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3432921E-04 (-0.1379180E-04) number of electron 559.9999980 magnetization augmentation part 34.7549799 magnetization free energy = -0.668439147977E+03 energy without entropy= -0.668439147977E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3903 3 -38.8053 4 -38.8053 5 -37.9238 6 -39.4003 7 -38.5929 8 -38.5929 9 -43.1890 10 -43.1890 11 -43.6243 12 -43.6243 13 -43.7954 14 -43.8760 15 -43.3413 16 -43.3413 17 -98.0989 18 -98.0989 19 -97.7869 20 -97.7869 21 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-0.016876 -0.002096 -0.000559 1.72946 14.57119 -0.06270 -0.016876 0.002096 -0.000559 3.25798 1.88519 0.12548 -0.009188 0.011205 -0.001487 3.25798 14.17041 0.12548 -0.009188 -0.011205 -0.001487 8.00794 1.85853 4.03609 0.000909 0.002044 -0.003593 8.00794 14.19707 4.03609 0.000909 -0.002044 -0.003593 7.72241 3.05257 3.07204 -0.000241 -0.002274 0.005433 7.72241 13.00303 3.07204 -0.000241 0.002274 0.005433 5.47136 0.00000 5.14970 -0.007240 0.000000 0.011491 4.10520 0.00000 5.93982 0.015286 0.000000 -0.001114 ----------------------------------------------------------------------------------- total drift: -0.050124 0.000000 0.222337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5384907994 eV energy without entropy= -677.5384907994 energy(sigma->0) = -677.53849080 d Force = 0.9965811E-03[ 0.835E-03, 0.116E-02] d Energy = 0.1081796E-02-0.852E-04 d Force = 0.1091402E+02[ 0.109E+02, 0.109E+02] d Ewald = 0.1091402E+02-0.524E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001082 1 .order -0.000997 -0.001158 -0.000835 (g-gl).g = 0.793E-02 g.g = 0.705E-02 gl.gl = 0.626E-02 g(Force) = 0.705E-02 g(Stress)= 0.000E+00 ortho =-0.721E-03 gamma = 1.26586 trial = 0.18879 opt step = 0.67728 (harmonic = 0.67728) maximal distance =0.00679889 next E = -677.539486 (d E = -0.00208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1518749E-02 (-0.1641170E+00) number of electron 559.9999982 magnetization augmentation part 34.7521874 magnetization free energy = -0.668437663557E+03 energy without entropy= -0.668437663557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3225119E-02 (-0.3765241E-02) number of electron 559.9999982 magnetization augmentation part 34.7547263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9788 0.9788 free energy = -0.668440888675E+03 energy without entropy= -0.668440888675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2277098E-03 (-0.8846764E-04) number of electron 559.9999982 magnetization augmentation part 34.7528352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 1.0350 1.8750 free energy = -0.668440660966E+03 energy without entropy= -0.668440660966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 375( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4918230E-04 (-0.6212409E-04) number of electron 559.9999982 magnetization augmentation part 34.7528352 magnetization free energy = -0.668440611783E+03 energy without entropy= -0.668440611783E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8476 2 -38.3959 3 -38.8082 4 -38.8082 5 -37.9310 6 -39.4022 7 -38.5948 8 -38.5948 9 -43.1923 10 -43.1923 11 -43.6212 12 -43.6212 13 -43.7977 14 -43.8783 15 -43.3400 16 -43.3400 17 -98.1057 18 -98.1057 19 -97.7971 20 -97.7971 21 -99.0842 22 -99.0842 23 -98.7212 24 -98.7212 25 -97.1605 26 -96.9059 27 -96.6881 28 -96.6881 29 -98.1034 30 -97.4452 31 -96.4901 32 -96.4901 33 -77.8160 34 -77.8160 35 -77.6981 36 -77.6981 37 -77.7553 38 -77.7553 39 -77.5091 40 -77.5091 41 -77.2881 42 -77.2881 43 -77.2862 44 -77.2862 45 -77.9381 46 -77.9381 47 -77.3563 48 -77.3563 49 -78.9356 50 -79.8624 51 -78.7563 52 -78.7563 53 -77.0175 54 -77.0175 55 -78.6145 56 -78.6145 57 -78.7292 58 -78.7292 59 -78.9917 60 -78.5462 61 -78.5462 62 -78.4858 63 -78.4858 64 -78.6154 65 -78.6154 66 -78.8296 67 -78.8296 68 -78.6550 69 -78.6550 70 -78.1118 71 -78.1118 72 -78.7626 73 -78.7626 74 -78.1218 75 -78.1218 76 -79.9457 77 -76.8098 78 -79.2201 79 -79.2201 80 -77.7283 81 -77.7283 82 -79.4213 83 -79.4213 84 -79.4784 85 -79.4784 86 -78.5643 87 -42.8606 88 -41.8612 89 -42.5249 90 -43.9224 91 -41.6395 92 -41.6395 93 -42.1585 94 -42.1585 95 -40.8327 96 -40.8327 97 -40.9038 98 -40.9038 99 -41.8769 100 -41.8769 101 -41.5999 102 -41.5999 103 -42.1349 104 -42.1349 105 -41.5138 106 -41.5138 107 -42.0547 108 -42.6271 109 -42.5048 110 -44.0181 111 -40.9040 112 -40.7754 113 -41.8956 114 -41.8956 115 -42.6657 116 -42.6657 117 -41.6833 118 -41.6833 119 -41.4584 120 -41.4584 121 -42.4404 122 -42.4404 123 -42.9950 124 -42.9950 125 -42.8497 126 -42.8497 127 -42.3813 128 -42.3813 129 -42.4174 130 -42.3740 E-fermi : -3.1930 XC(G=0): -4.2310 alpha+bet : -3.3226 Fermi energy: -3.1929975657 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.00000 301 3.1349 0.00000 302 3.1551 0.00000 303 3.1798 0.00000 304 3.2646 0.00000 305 3.3084 0.00000 306 3.3471 0.00000 307 3.4124 0.00000 308 3.4372 0.00000 309 3.4418 0.00000 310 3.5206 0.00000 311 3.5575 0.00000 312 3.5613 0.00000 313 3.6126 0.00000 314 3.6644 0.00000 315 3.6774 0.00000 316 3.7220 0.00000 317 3.7255 0.00000 318 3.7408 0.00000 319 3.7960 0.00000 320 3.8049 0.00000 321 3.8766 0.00000 322 3.8856 0.00000 323 3.9291 0.00000 324 3.9322 0.00000 325 3.9765 0.00000 326 4.0461 0.00000 327 4.0624 0.00000 328 4.0670 0.00000 329 4.0837 0.00000 330 4.1021 0.00000 331 4.1240 0.00000 332 4.1428 0.00000 333 4.1860 0.00000 334 4.2144 0.00000 335 4.2803 0.00000 336 4.2931 0.00000 337 4.3089 0.00000 338 4.3099 0.00000 339 4.3275 0.00000 340 4.3399 0.00000 341 4.3587 0.00000 342 4.4000 0.00000 343 4.4334 0.00000 344 4.4552 0.00000 345 4.4677 0.00000 346 4.4888 0.00000 347 4.5347 0.00000 348 4.5862 0.00000 349 4.5930 0.00000 350 4.6322 0.00000 351 4.6529 0.00000 352 4.6583 0.00000 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-22.4581 2.00000 49 -22.3962 2.00000 50 -22.3955 2.00000 51 -22.3902 2.00000 52 -22.0338 2.00000 53 -22.0330 2.00000 54 -22.0153 2.00000 55 -22.0124 2.00000 56 -21.9773 2.00000 57 -21.9761 2.00000 58 -21.9141 2.00000 59 -21.9039 2.00000 60 -21.6855 2.00000 61 -21.6792 2.00000 62 -21.4879 2.00000 63 -17.7518 2.00000 64 -17.1059 2.00000 65 -16.8029 2.00000 66 -16.5386 2.00000 67 -16.4387 2.00000 68 -16.3664 2.00000 69 -16.2792 2.00000 70 -16.1143 2.00000 71 -15.6653 2.00000 72 -15.6048 2.00000 73 -15.5834 2.00000 74 -15.1135 2.00000 75 -15.1083 2.00000 76 -15.0864 2.00000 77 -15.0802 2.00000 78 -15.0752 2.00000 79 -15.0698 2.00000 80 -15.0501 2.00000 81 -15.0334 2.00000 82 -15.0167 2.00000 83 -14.9518 2.00000 84 -14.9427 2.00000 85 -14.8759 2.00000 86 -14.8715 2.00000 87 -14.7853 2.00000 88 -14.7793 2.00000 89 -14.6407 2.00000 90 -14.6208 2.00000 91 -14.6044 2.00000 92 -14.2188 2.00000 93 -14.1728 2.00000 94 -14.1613 2.00000 95 -13.2642 2.00000 96 -13.0452 2.00000 97 -13.0305 2.00000 98 -12.8460 2.00000 99 -12.4436 2.00000 100 -12.4390 2.00000 101 -12.2128 2.00000 102 -12.1920 2.00000 103 -12.0716 2.00000 104 -12.0234 2.00000 105 -11.8738 2.00000 106 -11.7489 2.00000 107 -11.6717 2.00000 108 -11.6444 2.00000 109 -11.6261 2.00000 110 -11.5742 2.00000 111 -11.5419 2.00000 112 -11.4949 2.00000 113 -11.2574 2.00000 114 -11.1934 2.00000 115 -11.1412 2.00000 116 -11.1027 2.00000 117 -11.0427 2.00000 118 -11.0163 2.00000 119 -10.9879 2.00000 120 -10.9544 2.00000 121 -10.7962 2.00000 122 -10.7444 2.00000 123 -10.6276 2.00000 124 -10.5939 2.00000 125 -10.4536 2.00000 126 -10.3684 2.00000 127 -10.2926 2.00000 128 -10.2512 2.00000 129 -10.0648 2.00000 130 -10.0593 2.00000 131 -9.9314 2.00000 132 -9.9185 2.00000 133 -9.8985 2.00000 134 -9.8853 2.00000 135 -9.8199 2.00000 136 -9.8087 2.00000 137 -9.7617 2.00000 138 -9.7508 2.00000 139 -9.7207 2.00000 140 -9.6563 2.00000 141 -9.6031 2.00000 142 -9.5962 2.00000 143 -9.5808 2.00000 144 -9.5579 2.00000 145 -9.5218 2.00000 146 -9.3142 2.00000 147 -9.2012 2.00000 148 -9.1876 2.00000 149 -9.1013 2.00000 150 -9.0322 2.00000 151 -9.0002 2.00000 152 -8.9240 2.00000 153 -8.9203 2.00000 154 -8.8938 2.00000 155 -8.8701 2.00000 156 -8.8290 2.00000 157 -8.8197 2.00000 158 -8.7065 2.00000 159 -8.6518 2.00000 160 -8.4730 2.00000 161 -8.4518 2.00000 162 -8.4156 2.00000 163 -8.1021 2.00000 164 -8.0290 2.00000 165 -7.9915 2.00000 166 -7.7171 2.00000 167 -7.6057 2.00000 168 -7.5919 2.00000 169 -7.5075 2.00000 170 -7.5051 2.00000 171 -7.4917 2.00000 172 -7.3550 2.00000 173 -7.2755 2.00000 174 -7.2721 2.00000 175 -7.1834 2.00000 176 -7.1825 2.00000 177 -7.1565 2.00000 178 -7.1244 2.00000 179 -7.1084 2.00000 180 -7.0809 2.00000 181 -7.0073 2.00000 182 -6.9321 2.00000 183 -6.9023 2.00000 184 -6.8689 2.00000 185 -6.8305 2.00000 186 -6.7672 2.00000 187 -6.7574 2.00000 188 -6.7468 2.00000 189 -6.7095 2.00000 190 -6.7091 2.00000 191 -6.7038 2.00000 192 -6.6094 2.00000 193 -6.5151 2.00000 194 -6.5083 2.00000 195 -6.5022 2.00000 196 -6.4889 2.00000 197 -6.4763 2.00000 198 -6.4057 2.00000 199 -6.4042 2.00000 200 -6.3932 2.00000 201 -6.3023 2.00000 202 -6.2981 2.00000 203 -6.2868 2.00000 204 -6.2469 2.00000 205 -6.2189 2.00000 206 -6.1795 2.00000 207 -6.1005 2.00000 208 -6.0490 2.00000 209 -6.0428 2.00000 210 -6.0170 2.00000 211 -6.0053 2.00000 212 -5.9764 2.00000 213 -5.9494 2.00000 214 -5.9378 2.00000 215 -5.8838 2.00000 216 -5.8323 2.00000 217 -5.7980 2.00000 218 -5.7329 2.00000 219 -5.7209 2.00000 220 -5.6781 2.00000 221 -5.6728 2.00000 222 -5.6622 2.00000 223 -5.6488 2.00000 224 -5.6024 2.00000 225 -5.5601 2.00000 226 -5.5312 2.00000 227 -5.4665 2.00000 228 -5.4094 2.00000 229 -5.3586 2.00000 230 -5.3408 2.00000 231 -5.3390 2.00000 232 -5.3309 2.00000 233 -5.2710 2.00000 234 -5.1797 2.00000 235 -5.1601 2.00000 236 -5.1178 2.00000 237 -5.1159 2.00000 238 -5.0621 2.00000 239 -5.0387 2.00000 240 -5.0336 2.00000 241 -5.0257 2.00000 242 -4.9975 2.00000 243 -4.8918 2.00000 244 -4.8914 2.00000 245 -4.8270 2.00000 246 -4.8040 2.00000 247 -4.7862 2.00000 248 -4.7456 2.00000 249 -4.7338 2.00000 250 -4.7258 2.00000 251 -4.7041 2.00000 252 -4.6727 2.00000 253 -4.6241 2.00000 254 -4.6036 2.00000 255 -4.5934 2.00000 256 -4.4597 2.00000 257 -4.4535 2.00000 258 -4.4371 2.00000 259 -4.4235 2.00000 260 -4.3441 2.00000 261 -4.2977 2.00000 262 -4.2817 2.00000 263 -4.2430 2.00000 264 -4.2153 2.00000 265 -4.2018 2.00000 266 -4.1642 2.00000 267 -4.1585 2.00000 268 -4.1274 2.00000 269 -4.1264 2.00000 270 -4.0993 2.00000 271 -4.0953 2.00000 272 -4.0194 2.00000 273 -3.9711 2.00000 274 -3.9448 2.00000 275 -3.8180 2.00000 276 -3.8063 2.00000 277 -3.6807 2.00000 278 -3.6571 2.00000 279 -3.6064 2.00000 280 -3.4788 2.00000 281 0.8537 0.00000 282 0.9481 0.00000 283 1.3995 0.00000 284 1.4476 0.00000 285 1.7423 0.00000 286 1.8282 0.00000 287 1.8812 0.00000 288 1.9113 0.00000 289 2.1686 0.00000 290 2.2342 0.00000 291 2.3182 0.00000 292 2.3766 0.00000 293 2.6047 0.00000 294 2.6558 0.00000 295 2.7130 0.00000 296 2.8211 0.00000 297 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----------------------------------------------------------------------------------- total drift: -0.039074 0.000000 0.282373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5392518421 eV energy without entropy= -677.5392518421 energy(sigma->0) = -677.53925184 d Force = 0.3983333E-03[-0.136E-02, 0.216E-02] d Energy = 0.7610427E-03-0.363E-03 d Force = 0.2824647E+02[ 0.283E+02, 0.282E+02] d Ewald = 0.2824646E+02 0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7413587E-03 (-0.2455424E-01) number of electron 559.9999981 magnetization augmentation part 34.7528583 magnetization free energy = -0.668439919607E+03 energy without entropy= -0.668439919607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4979331E-03 (-0.5516249E-03) number of electron 559.9999981 magnetization augmentation part 34.7522298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9408 0.9408 free energy = -0.668440417540E+03 energy without entropy= -0.668440417540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 376( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3035613E-04 (-0.1115806E-04) number of electron 559.9999981 magnetization augmentation part 34.7522298 magnetization free energy = -0.668440387184E+03 energy without entropy= -0.668440387184E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8471 2 -38.3967 3 -38.8088 4 -38.8088 5 -37.9321 6 -39.4024 7 -38.5951 8 -38.5951 9 -43.1922 10 -43.1922 11 -43.6207 12 -43.6207 13 -43.7962 14 -43.8783 15 -43.3407 16 -43.3407 17 -98.1055 18 -98.1055 19 -97.7958 20 -97.7958 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 94848.82844 94434.65819************ -0.00000 -0.00000 952.25327 Hartree103938.65028104096.17634-93041.06061 -0.00000 -0.00000 559.53292 E(xc) -2504.97036 -2507.98704 -2507.24034 -0.00000 -0.00000 3.30202 Local ************************191966.94895 0.00000 -0.00000 -1400.83466 n-local -663.37876 -680.80576 -677.25468 0.00000 0.00000 -3.90297 augment 149.66127 163.57350 161.44817 0.00000 0.00000 -6.35615 Kinetic 10104.36978 10327.36435 10268.94292 0.00000 0.00000 -105.01245 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56526 -9.36722 -8.09402 0.00000 -0.00000 0.24271 ------------------------------------------------------------------------------------- Total -3.27879 4.80458 -1.67464 0.00000 0.00000 -0.77532 in kB -1.48155 2.17099 -0.75670 0.00000 0.00000 -0.35034 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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-0.06323 -0.016495 -0.004246 0.001420 1.72931 14.57133 -0.06323 -0.016495 0.004246 0.001420 3.25774 1.88524 0.12438 0.011732 -0.000698 0.002229 3.25774 14.17036 0.12438 0.011732 0.000698 0.002229 8.00789 1.85871 4.03586 0.002110 0.006565 -0.004666 8.00789 14.19689 4.03586 0.002110 -0.006565 -0.004666 7.72289 3.05270 3.07171 -0.003785 -0.000499 0.003906 7.72289 13.00290 3.07171 -0.003785 0.000499 0.003906 5.47185 0.00000 5.14996 -0.007793 0.000000 0.010462 4.10587 0.00000 5.94042 0.009893 0.000000 -0.002926 ----------------------------------------------------------------------------------- total drift: -0.003300 0.000000 0.221773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5392997746 eV energy without entropy= -677.5392997746 energy(sigma->0) = -677.53929977 d Force = 0.1630749E-03[-0.202E-03, 0.528E-03] d Energy = 0.4793247E-04 0.115E-03 d Force =-0.1093284E+02[-0.109E+02,-0.109E+02] d Ewald =-0.1093284E+02 0.539E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1383814E-02 (-0.2801860E-01) number of electron 559.9999982 magnetization augmentation part 34.7531195 magnetization free energy = -0.668441801354E+03 energy without entropy= -0.668441801354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6211214E-03 (-0.6992801E-03) number of electron 559.9999982 magnetization augmentation part 34.7536429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 1.0032 free energy = -0.668442422476E+03 energy without entropy= -0.668442422476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 377( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5089847E-04 (-0.1482361E-04) number of electron 559.9999982 magnetization augmentation part 34.7536429 magnetization free energy = -0.668442371577E+03 energy without entropy= -0.668442371577E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8467 2 -38.3960 3 -38.8093 4 -38.8093 5 -37.9319 6 -39.4030 7 -38.5939 8 -38.5939 9 -43.1924 10 -43.1924 11 -43.6190 12 -43.6190 13 -43.7962 14 -43.8800 15 -43.3416 16 -43.3416 17 -98.1054 18 -98.1054 19 -97.7956 20 -97.7956 21 -99.0849 22 -99.0849 23 -98.7192 24 -98.7192 25 -97.1588 26 -96.9058 27 -96.6853 28 -96.6853 29 -98.1043 30 -97.4481 31 -96.4897 32 -96.4897 33 -77.8179 34 -77.8179 35 -77.7004 36 -77.7004 37 -77.7588 38 -77.7588 39 -77.5052 40 -77.5052 41 -77.2873 42 -77.2873 43 -77.2865 44 -77.2865 45 -77.9357 46 -77.9357 47 -77.3574 48 -77.3574 49 -78.9358 50 -79.8600 51 -78.7548 52 -78.7548 53 -77.0191 54 -77.0191 55 -78.6215 56 -78.6215 57 -78.7298 58 -78.7298 59 -78.9904 60 -78.5316 61 -78.5316 62 -78.4897 63 -78.4897 64 -78.6115 65 -78.6115 66 -78.8318 67 -78.8318 68 -78.6603 69 -78.6603 70 -78.1238 71 -78.1238 72 -78.7558 73 -78.7558 74 -78.1204 75 -78.1204 76 -79.9432 77 -76.8121 78 -79.2232 79 -79.2232 80 -77.7263 81 -77.7263 82 -79.4191 83 -79.4191 84 -79.4804 85 -79.4804 86 -78.5659 87 -42.8509 88 -41.8547 89 -42.5321 90 -43.9095 91 -41.6395 92 -41.6395 93 -42.1563 94 -42.1563 95 -40.8319 96 -40.8319 97 -40.9037 98 -40.9037 99 -41.8790 100 -41.8790 101 -41.6022 102 -41.6022 103 -42.1342 104 -42.1342 105 -41.5141 106 -41.5141 107 -42.0597 108 -42.6206 109 -42.4936 110 -44.0143 111 -40.9042 112 -40.7731 113 -41.9098 114 -41.9098 115 -42.6700 116 -42.6700 117 -41.6749 118 -41.6749 119 -41.4656 120 -41.4656 121 -42.4380 122 -42.4380 123 -42.9907 124 -42.9907 125 -42.8527 126 -42.8527 127 -42.3851 128 -42.3851 129 -42.4215 130 -42.3748 E-fermi : -3.1912 XC(G=0): -4.2250 alpha+bet : -3.3226 Fermi energy: -3.1911891121 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1285 2.00000 2 -31.5710 2.00000 3 -31.5367 2.00000 4 -31.5359 2.00000 5 -31.3504 2.00000 6 -31.3503 2.00000 7 -31.1218 2.00000 8 -30.6587 2.00000 9 -27.5578 2.00000 10 -27.5485 2.00000 11 -27.0741 2.00000 12 -27.0671 2.00000 13 -26.4953 2.00000 14 -26.4952 2.00000 15 -26.1524 2.00000 16 -26.1522 2.00000 17 -24.4662 2.00000 18 -24.4119 2.00000 19 -24.1422 2.00000 20 -24.1380 2.00000 21 -24.0588 2.00000 22 -24.0456 2.00000 23 -23.7202 2.00000 24 -23.7191 2.00000 25 -23.6364 2.00000 26 -23.5864 2.00000 27 -23.5230 2.00000 28 -23.5066 2.00000 29 -23.4316 2.00000 30 -23.3856 2.00000 31 -23.3226 2.00000 32 -23.3138 2.00000 33 -23.2745 2.00000 34 -23.2589 2.00000 35 -23.2573 2.00000 36 -23.1624 2.00000 37 -23.0520 2.00000 38 -23.0517 2.00000 39 -23.0375 2.00000 40 -22.9914 2.00000 41 -22.9912 2.00000 42 -22.8685 2.00000 43 -22.8588 2.00000 44 -22.8438 2.00000 45 -22.7776 2.00000 46 -22.5175 2.00000 47 -22.5161 2.00000 48 -22.4569 2.00000 49 -22.3955 2.00000 50 -22.3948 2.00000 51 -22.3890 2.00000 52 -22.0379 2.00000 53 -22.0374 2.00000 54 -22.0160 2.00000 55 -22.0124 2.00000 56 -21.9840 2.00000 57 -21.9832 2.00000 58 -21.9127 2.00000 59 -21.9031 2.00000 60 -21.6845 2.00000 61 -21.6779 2.00000 62 -21.4879 2.00000 63 -17.7528 2.00000 64 -17.1080 2.00000 65 -16.7951 2.00000 66 -16.5476 2.00000 67 -16.4374 2.00000 68 -16.3648 2.00000 69 -16.2781 2.00000 70 -16.1135 2.00000 71 -15.6662 2.00000 72 -15.6057 2.00000 73 -15.5841 2.00000 74 -15.1137 2.00000 75 -15.1100 2.00000 76 -15.0876 2.00000 77 -15.0803 2.00000 78 -15.0716 2.00000 79 -15.0714 2.00000 80 -15.0514 2.00000 81 -15.0277 2.00000 82 -15.0179 2.00000 83 -14.9482 2.00000 84 -14.9468 2.00000 85 -14.8744 2.00000 86 -14.8715 2.00000 87 -14.7830 2.00000 88 -14.7817 2.00000 89 -14.6398 2.00000 90 -14.6208 2.00000 91 -14.6040 2.00000 92 -14.2200 2.00000 93 -14.1736 2.00000 94 -14.1611 2.00000 95 -13.2804 2.00000 96 -13.0713 2.00000 97 -13.0104 2.00000 98 -12.8128 2.00000 99 -12.4392 2.00000 100 -12.4301 2.00000 101 -12.2118 2.00000 102 -12.1945 2.00000 103 -12.0732 2.00000 104 -12.0228 2.00000 105 -11.8631 2.00000 106 -11.7487 2.00000 107 -11.6908 2.00000 108 -11.6575 2.00000 109 -11.6259 2.00000 110 -11.5789 2.00000 111 -11.5515 2.00000 112 -11.4933 2.00000 113 -11.2543 2.00000 114 -11.1964 2.00000 115 -11.1316 2.00000 116 -11.0904 2.00000 117 -11.0567 2.00000 118 -11.0041 2.00000 119 -10.9972 2.00000 120 -10.9471 2.00000 121 -10.8272 2.00000 122 -10.7456 2.00000 123 -10.5739 2.00000 124 -10.5688 2.00000 125 -10.4660 2.00000 126 -10.4232 2.00000 127 -10.3112 2.00000 128 -10.2229 2.00000 129 -10.0618 2.00000 130 -10.0496 2.00000 131 -9.9672 2.00000 132 -9.9279 2.00000 133 -9.8840 2.00000 134 -9.8671 2.00000 135 -9.8070 2.00000 136 -9.7892 2.00000 137 -9.7692 2.00000 138 -9.7564 2.00000 139 -9.7192 2.00000 140 -9.7066 2.00000 141 -9.6813 2.00000 142 -9.5524 2.00000 143 -9.5087 2.00000 144 -9.4274 2.00000 145 -9.4175 2.00000 146 -9.3496 2.00000 147 -9.1862 2.00000 148 -9.1767 2.00000 149 -9.1087 2.00000 150 -9.0740 2.00000 151 -9.0469 2.00000 152 -9.0140 2.00000 153 -8.9671 2.00000 154 -8.8857 2.00000 155 -8.8513 2.00000 156 -8.8505 2.00000 157 -8.8288 2.00000 158 -8.7201 2.00000 159 -8.6709 2.00000 160 -8.4885 2.00000 161 -8.4572 2.00000 162 -8.4122 2.00000 163 -8.1081 2.00000 164 -8.0330 2.00000 165 -7.9916 2.00000 166 -7.7246 2.00000 167 -7.6098 2.00000 168 -7.6054 2.00000 169 -7.5192 2.00000 170 -7.4863 2.00000 171 -7.4467 2.00000 172 -7.3654 2.00000 173 -7.2916 2.00000 174 -7.2647 2.00000 175 -7.2000 2.00000 176 -7.1938 2.00000 177 -7.1240 2.00000 178 -7.1129 2.00000 179 -7.1112 2.00000 180 -7.0858 2.00000 181 -7.0453 2.00000 182 -7.0023 2.00000 183 -6.9842 2.00000 184 -6.8977 2.00000 185 -6.8223 2.00000 186 -6.7714 2.00000 187 -6.7562 2.00000 188 -6.7386 2.00000 189 -6.7340 2.00000 190 -6.6641 2.00000 191 -6.6415 2.00000 192 -6.5733 2.00000 193 -6.4935 2.00000 194 -6.4929 2.00000 195 -6.4858 2.00000 196 -6.4652 2.00000 197 -6.4460 2.00000 198 -6.3912 2.00000 199 -6.3863 2.00000 200 -6.3795 2.00000 201 -6.2973 2.00000 202 -6.2878 2.00000 203 -6.2810 2.00000 204 -6.2625 2.00000 205 -6.2159 2.00000 206 -6.1906 2.00000 207 -6.1167 2.00000 208 -6.0699 2.00000 209 -6.0540 2.00000 210 -6.0531 2.00000 211 -6.0073 2.00000 212 -5.9816 2.00000 213 -5.9523 2.00000 214 -5.9497 2.00000 215 -5.8357 2.00000 216 -5.7986 2.00000 217 -5.7871 2.00000 218 -5.7506 2.00000 219 -5.7317 2.00000 220 -5.6714 2.00000 221 -5.6684 2.00000 222 -5.6660 2.00000 223 -5.6037 2.00000 224 -5.5655 2.00000 225 -5.5404 2.00000 226 -5.5095 2.00000 227 -5.4888 2.00000 228 -5.4261 2.00000 229 -5.3719 2.00000 230 -5.3493 2.00000 231 -5.3439 2.00000 232 -5.3326 2.00000 233 -5.2676 2.00000 234 -5.1734 2.00000 235 -5.1641 2.00000 236 -5.1383 2.00000 237 -5.1092 2.00000 238 -5.0755 2.00000 239 -5.0444 2.00000 240 -5.0401 2.00000 241 -5.0286 2.00000 242 -4.9868 2.00000 243 -4.9002 2.00000 244 -4.8905 2.00000 245 -4.8308 2.00000 246 -4.8080 2.00000 247 -4.7869 2.00000 248 -4.7579 2.00000 249 -4.7385 2.00000 250 -4.7278 2.00000 251 -4.7169 2.00000 252 -4.6600 2.00000 253 -4.6271 2.00000 254 -4.6098 2.00000 255 -4.5798 2.00000 256 -4.4552 2.00000 257 -4.4505 2.00000 258 -4.4411 2.00000 259 -4.3752 2.00000 260 -4.3181 2.00000 261 -4.3035 2.00000 262 -4.2838 2.00000 263 -4.2510 2.00000 264 -4.2141 2.00000 265 -4.2103 2.00000 266 -4.1593 2.00000 267 -4.1530 2.00000 268 -4.1177 2.00000 269 -4.1162 2.00000 270 -4.0846 2.00000 271 -4.0819 2.00000 272 -4.0283 2.00000 273 -4.0109 2.00000 274 -3.9769 2.00000 275 -3.8062 2.00000 276 -3.7977 2.00000 277 -3.6807 2.00000 278 -3.6591 2.00000 279 -3.6088 2.00000 280 -3.4772 2.00000 281 0.4467 0.00000 282 0.9778 0.00000 283 1.1495 0.00000 284 1.5351 0.00000 285 1.5787 0.00000 286 1.7783 0.00000 287 1.9502 0.00000 288 2.0840 0.00000 289 2.2667 0.00000 290 2.3986 0.00000 291 2.4064 0.00000 292 2.5693 0.00000 293 2.6711 0.00000 294 2.7495 0.00000 295 2.8496 0.00000 296 2.9553 0.00000 297 3.0198 0.00000 298 3.0723 0.00000 299 3.1139 0.00000 300 3.1269 0.00000 301 3.1366 0.00000 302 3.1555 0.00000 303 3.1821 0.00000 304 3.2660 0.00000 305 3.3100 0.00000 306 3.3469 0.00000 307 3.4126 0.00000 308 3.4381 0.00000 309 3.4477 0.00000 310 3.5226 0.00000 311 3.5584 0.00000 312 3.5649 0.00000 313 3.6139 0.00000 314 3.6641 0.00000 315 3.6792 0.00000 316 3.7247 0.00000 317 3.7261 0.00000 318 3.7409 0.00000 319 3.7957 0.00000 320 3.8079 0.00000 321 3.8805 0.00000 322 3.8871 0.00000 323 3.9299 0.00000 324 3.9334 0.00000 325 3.9764 0.00000 326 4.0475 0.00000 327 4.0637 0.00000 328 4.0695 0.00000 329 4.0862 0.00000 330 4.1065 0.00000 331 4.1258 0.00000 332 4.1429 0.00000 333 4.1885 0.00000 334 4.2158 0.00000 335 4.2830 0.00000 336 4.2927 0.00000 337 4.3113 0.00000 338 4.3134 0.00000 339 4.3317 0.00000 340 4.3448 0.00000 341 4.3620 0.00000 342 4.4060 0.00000 343 4.4357 0.00000 344 4.4596 0.00000 345 4.4707 0.00000 346 4.4899 0.00000 347 4.5361 0.00000 348 4.5901 0.00000 349 4.5961 0.00000 350 4.6358 0.00000 351 4.6555 0.00000 352 4.6631 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1285 2.00000 2 -31.5710 2.00000 3 -31.5367 2.00000 4 -31.5359 2.00000 5 -31.3504 2.00000 6 -31.3503 2.00000 7 -31.1218 2.00000 8 -30.6587 2.00000 9 -27.5577 2.00000 10 -27.5485 2.00000 11 -27.0741 2.00000 12 -27.0672 2.00000 13 -26.4952 2.00000 14 -26.4951 2.00000 15 -26.1525 2.00000 16 -26.1524 2.00000 17 -24.4662 2.00000 18 -24.4119 2.00000 19 -24.1496 2.00000 20 -24.1454 2.00000 21 -24.0525 2.00000 22 -24.0397 2.00000 23 -23.7163 2.00000 24 -23.7146 2.00000 25 -23.6365 2.00000 26 -23.5866 2.00000 27 -23.5237 2.00000 28 -23.5077 2.00000 29 -23.4321 2.00000 30 -23.3863 2.00000 31 -23.3236 2.00000 32 -23.3143 2.00000 33 -23.2744 2.00000 34 -23.2575 2.00000 35 -23.2559 2.00000 36 -23.1624 2.00000 37 -23.0501 2.00000 38 -23.0492 2.00000 39 -23.0375 2.00000 40 -22.9961 2.00000 41 -22.9953 2.00000 42 -22.8682 2.00000 43 -22.8590 2.00000 44 -22.8436 2.00000 45 -22.7773 2.00000 46 -22.5187 2.00000 47 -22.5172 2.00000 48 -22.4569 2.00000 49 -22.3953 2.00000 50 -22.3946 2.00000 51 -22.3890 2.00000 52 -22.0373 2.00000 53 -22.0366 2.00000 54 -22.0161 2.00000 55 -22.0128 2.00000 56 -21.9827 2.00000 57 -21.9815 2.00000 58 -21.9125 2.00000 59 -21.9030 2.00000 60 -21.6857 2.00000 61 -21.6795 2.00000 62 -21.4881 2.00000 63 -17.7530 2.00000 64 -17.1080 2.00000 65 -16.8016 2.00000 66 -16.5386 2.00000 67 -16.4371 2.00000 68 -16.3648 2.00000 69 -16.2784 2.00000 70 -16.1135 2.00000 71 -15.6662 2.00000 72 -15.6055 2.00000 73 -15.5841 2.00000 74 -15.1138 2.00000 75 -15.1089 2.00000 76 -15.0861 2.00000 77 -15.0794 2.00000 78 -15.0763 2.00000 79 -15.0707 2.00000 80 -15.0512 2.00000 81 -15.0327 2.00000 82 -15.0176 2.00000 83 -14.9508 2.00000 84 -14.9418 2.00000 85 -14.8755 2.00000 86 -14.8711 2.00000 87 -14.7844 2.00000 88 -14.7783 2.00000 89 -14.6407 2.00000 90 -14.6207 2.00000 91 -14.6044 2.00000 92 -14.2195 2.00000 93 -14.1737 2.00000 94 -14.1619 2.00000 95 -13.2629 2.00000 96 -13.0433 2.00000 97 -13.0301 2.00000 98 -12.8453 2.00000 99 -12.4393 2.00000 100 -12.4311 2.00000 101 -12.2128 2.00000 102 -12.1920 2.00000 103 -12.0727 2.00000 104 -12.0249 2.00000 105 -11.8713 2.00000 106 -11.7464 2.00000 107 -11.6737 2.00000 108 -11.6462 2.00000 109 -11.6248 2.00000 110 -11.5843 2.00000 111 -11.5529 2.00000 112 -11.4922 2.00000 113 -11.2599 2.00000 114 -11.1953 2.00000 115 -11.1404 2.00000 116 -11.1019 2.00000 117 -11.0433 2.00000 118 -11.0167 2.00000 119 -10.9869 2.00000 120 -10.9525 2.00000 121 -10.7949 2.00000 122 -10.7431 2.00000 123 -10.6263 2.00000 124 -10.5932 2.00000 125 -10.4529 2.00000 126 -10.3674 2.00000 127 -10.2913 2.00000 128 -10.2508 2.00000 129 -10.0646 2.00000 130 -10.0587 2.00000 131 -9.9311 2.00000 132 -9.9186 2.00000 133 -9.8976 2.00000 134 -9.8848 2.00000 135 -9.8201 2.00000 136 -9.8088 2.00000 137 -9.7613 2.00000 138 -9.7508 2.00000 139 -9.7213 2.00000 140 -9.6568 2.00000 141 -9.6028 2.00000 142 -9.5968 2.00000 143 -9.5808 2.00000 144 -9.5575 2.00000 145 -9.5227 2.00000 146 -9.3142 2.00000 147 -9.2024 2.00000 148 -9.1886 2.00000 149 -9.1021 2.00000 150 -9.0332 2.00000 151 -8.9998 2.00000 152 -8.9230 2.00000 153 -8.9188 2.00000 154 -8.8944 2.00000 155 -8.8706 2.00000 156 -8.8279 2.00000 157 -8.8193 2.00000 158 -8.7063 2.00000 159 -8.6518 2.00000 160 -8.4755 2.00000 161 -8.4514 2.00000 162 -8.4153 2.00000 163 -8.1061 2.00000 164 -8.0294 2.00000 165 -7.9922 2.00000 166 -7.7176 2.00000 167 -7.6037 2.00000 168 -7.5916 2.00000 169 -7.5086 2.00000 170 -7.5058 2.00000 171 -7.4941 2.00000 172 -7.3539 2.00000 173 -7.2733 2.00000 174 -7.2700 2.00000 175 -7.1834 2.00000 176 -7.1821 2.00000 177 -7.1571 2.00000 178 -7.1266 2.00000 179 -7.1092 2.00000 180 -7.0837 2.00000 181 -7.0070 2.00000 182 -6.9312 2.00000 183 -6.9031 2.00000 184 -6.8695 2.00000 185 -6.8283 2.00000 186 -6.7648 2.00000 187 -6.7582 2.00000 188 -6.7474 2.00000 189 -6.7113 2.00000 190 -6.7101 2.00000 191 -6.7041 2.00000 192 -6.6092 2.00000 193 -6.5154 2.00000 194 -6.5086 2.00000 195 -6.5032 2.00000 196 -6.4885 2.00000 197 -6.4774 2.00000 198 -6.4059 2.00000 199 -6.4045 2.00000 200 -6.3943 2.00000 201 -6.3027 2.00000 202 -6.2988 2.00000 203 -6.2868 2.00000 204 -6.2479 2.00000 205 -6.2199 2.00000 206 -6.1791 2.00000 207 -6.1008 2.00000 208 -6.0494 2.00000 209 -6.0429 2.00000 210 -6.0179 2.00000 211 -6.0047 2.00000 212 -5.9762 2.00000 213 -5.9499 2.00000 214 -5.9386 2.00000 215 -5.8847 2.00000 216 -5.8322 2.00000 217 -5.7981 2.00000 218 -5.7335 2.00000 219 -5.7215 2.00000 220 -5.6787 2.00000 221 -5.6742 2.00000 222 -5.6634 2.00000 223 -5.6496 2.00000 224 -5.6033 2.00000 225 -5.5621 2.00000 226 -5.5325 2.00000 227 -5.4681 2.00000 228 -5.4111 2.00000 229 -5.3604 2.00000 230 -5.3428 2.00000 231 -5.3380 2.00000 232 -5.3324 2.00000 233 -5.2702 2.00000 234 -5.1771 2.00000 235 -5.1599 2.00000 236 -5.1170 2.00000 237 -5.1169 2.00000 238 -5.0620 2.00000 239 -5.0374 2.00000 240 -5.0342 2.00000 241 -5.0260 2.00000 242 -4.9987 2.00000 243 -4.8908 2.00000 244 -4.8905 2.00000 245 -4.8276 2.00000 246 -4.8035 2.00000 247 -4.7878 2.00000 248 -4.7456 2.00000 249 -4.7333 2.00000 250 -4.7253 2.00000 251 -4.7062 2.00000 252 -4.6735 2.00000 253 -4.6227 2.00000 254 -4.6023 2.00000 255 -4.5937 2.00000 256 -4.4582 2.00000 257 -4.4546 2.00000 258 -4.4385 2.00000 259 -4.4235 2.00000 260 -4.3434 2.00000 261 -4.2976 2.00000 262 -4.2810 2.00000 263 -4.2423 2.00000 264 -4.2144 2.00000 265 -4.2011 2.00000 266 -4.1634 2.00000 267 -4.1583 2.00000 268 -4.1270 2.00000 269 -4.1253 2.00000 270 -4.0982 2.00000 271 -4.0965 2.00000 272 -4.0207 2.00000 273 -3.9720 2.00000 274 -3.9457 2.00000 275 -3.8189 2.00000 276 -3.8073 2.00000 277 -3.6801 2.00000 278 -3.6567 2.00000 279 -3.6061 2.00000 280 -3.4804 2.00000 281 0.8542 0.00000 282 0.9477 0.00000 283 1.3986 0.00000 284 1.4464 0.00000 285 1.7434 0.00000 286 1.8282 0.00000 287 1.8793 0.00000 288 1.9114 0.00000 289 2.1682 0.00000 290 2.2339 0.00000 291 2.3184 0.00000 292 2.3766 0.00000 293 2.6051 0.00000 294 2.6559 0.00000 295 2.7132 0.00000 296 2.8267 0.00000 297 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0.012085 0.000000 0.011143 1.73877 2.25070 3.99491 0.001578 0.009687 -0.033097 1.73877 13.80490 3.99491 0.001578 -0.009687 -0.033097 0.40383 2.39131 3.12122 -0.002597 0.000593 -0.009331 0.40383 13.66429 3.12122 -0.002597 -0.000593 -0.009331 4.36917 5.59649 0.66118 0.004074 -0.014026 0.002124 4.36917 10.45911 0.66118 0.004074 0.014026 0.002124 5.17804 6.67536 1.33456 0.005693 0.000868 -0.003464 5.17804 9.38024 1.33456 0.005693 -0.000868 -0.003464 1.72902 1.48413 -0.06353 -0.010663 -0.000261 0.001964 1.72902 14.57147 -0.06353 -0.010663 0.000261 0.001964 3.25775 1.88527 0.12376 0.014230 -0.002373 0.003780 3.25775 14.17033 0.12376 0.014230 0.002373 0.003780 8.00789 1.85889 4.03568 0.000813 0.001398 -0.002943 8.00789 14.19671 4.03568 0.000813 -0.001398 -0.002943 7.72314 3.05278 3.07156 -0.003420 0.000197 0.004376 7.72314 13.00282 3.07156 -0.003420 -0.000197 0.004376 5.47205 0.00000 5.15024 -0.004744 0.000000 0.003305 4.10638 0.00000 5.94074 0.004104 0.000000 -0.002991 ----------------------------------------------------------------------------------- total drift: 0.003549 0.000000 0.203570 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5406803976 eV energy without entropy= -677.5406803976 energy(sigma->0) = -677.54068040 d Force = 0.1347797E-02[ 0.100E-02, 0.170E-02] d Energy = 0.1380623E-02-0.328E-04 d Force = 0.9320027E+01[ 0.932E+01, 0.932E+01] d Ewald = 0.9320026E+01 0.766E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001381 1 .order -0.001348 -0.001695 -0.001000 (g-gl).g = 0.500E-02 g.g = 0.606E-02 gl.gl = 0.705E-02 g(Force) = 0.606E-02 g(Stress)= 0.000E+00 ortho = 0.107E-02 gamma = 0.70890 trial = 0.24868 opt step = 0.60646 (harmonic = 0.60646) maximal distance =0.00500716 next E = -677.541367 (d E = -0.00207) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5809184E-03 (-0.5660708E-01) number of electron 559.9999983 magnetization augmentation part 34.7528503 magnetization free energy = -0.668443003394E+03 energy without entropy= -0.668443003394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1117827E-02 (-0.1321310E-02) number of electron 559.9999983 magnetization augmentation part 34.7537617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 1.0524 free energy = -0.668444121222E+03 energy without entropy= -0.668444121222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 378( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8969630E-04 (-0.3267001E-04) number of electron 559.9999983 magnetization augmentation part 34.7537617 magnetization free energy = -0.668444031525E+03 energy without entropy= -0.668444031525E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252121 Edisp (eV): -9.09744 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 94821.79768 94407.89016************ 0.00000 0.00000 954.50768 Hartree103912.18244104070.34492-93011.64331 -0.00000 -0.00000 561.83322 E(xc) -2504.98371 -2507.98392 -2507.24078 -0.00000 -0.00000 3.30198 Local ************************191906.72619 0.00000 -0.00000 -1405.46750 n-local -663.36935 -680.91184 -677.24524 -0.00000 -0.00000 -3.92949 augment 149.67423 163.57625 161.43861 0.00000 -0.00000 -6.36452 Kinetic 10104.50762 10327.40758 10268.73796 -0.00000 0.00000 -104.99766 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56384 -9.36037 -8.09481 0.00000 -0.00000 0.24283 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5414710610 eV energy without entropy= -677.5414710610 energy(sigma->0) = -677.54147106 d Force = 0.7372100E-03[ 0.355E-04, 0.144E-02] d Energy = 0.7906634E-03-0.535E-04 d Force = 0.1340760E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1340760E+02 0.211E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1191126E-02 (-0.2572746E-01) number of electron 559.9999984 magnetization augmentation part 34.7534862 magnetization free energy = -0.668445312348E+03 energy without entropy= -0.668445312348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4628628E-03 (-0.5704713E-03) number of electron 559.9999984 magnetization augmentation part 34.7535215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9415 0.9415 free energy = -0.668445775211E+03 energy without entropy= -0.668445775211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 379( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2170959E-04 (-0.1525432E-04) number of electron 559.9999984 magnetization augmentation part 34.7535215 magnetization free energy = -0.668445753501E+03 energy without entropy= -0.668445753501E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8453 2 -38.3947 3 -38.8110 4 -38.8110 5 -37.9315 6 -39.4071 7 -38.5888 8 -38.5888 9 -43.1930 10 -43.1930 11 -43.6135 12 -43.6135 13 -43.7962 14 -43.8883 15 -43.3412 16 -43.3412 17 -98.1054 18 -98.1054 19 -97.8012 20 -97.8012 21 -99.0793 22 -99.0793 23 -98.7232 24 -98.7232 25 -97.1533 26 -96.9034 27 -96.6824 28 -96.6824 29 -98.1108 30 -97.4538 31 -96.4860 32 -96.4860 33 -77.8239 34 -77.8239 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0.359E-03 0.110E-12 -.687E-03 ----------------------------------------------------------------------------------------------- -.161E+02 0.703E-10 0.655E+02 0.355E-12 0.135E-12 -.469E-11 0.162E+02 0.000E+00 -.656E+02 -.273E-01 -.240E-11 0.197E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12516 8.02780 3.72106 0.003004 0.000000 0.005929 4.55564 8.02780 6.44949 -0.004649 0.000000 -0.003448 5.43440 13.33465 6.34941 0.003057 0.000122 -0.007410 5.43440 2.72095 6.34941 0.003057 -0.000122 -0.007410 1.47458 0.00000 8.18974 0.002471 0.000000 -0.001660 3.01579 0.00000 3.29074 0.000755 0.000000 -0.002038 3.13599 4.75869 4.49339 -0.004283 -0.000759 -0.011934 3.13599 11.29691 4.49339 -0.004283 0.000759 -0.011934 8.88305 11.91495 5.26999 -0.002257 -0.006608 -0.004992 8.88305 4.14065 5.26999 -0.002257 0.006608 -0.004992 2.02020 3.48129 1.48485 0.011146 0.002331 0.002139 2.02020 12.57431 1.48485 0.011146 -0.002331 0.002139 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8.02780 3.67550 0.009570 0.000000 0.007804 3.68055 8.02780 2.66570 -0.007820 0.000000 0.011156 8.30078 0.00000 0.05007 -0.015381 0.000000 0.001345 7.11581 0.00000 -1.04205 0.006931 0.000000 0.002935 5.82209 0.00000 9.60700 -0.005187 0.000000 0.005400 4.36755 0.00000 10.15201 0.027845 0.000000 0.014515 1.73868 2.25128 3.99381 0.010757 0.005498 0.007192 1.73868 13.80432 3.99381 0.010757 -0.005498 0.007192 0.40401 2.39215 3.12075 -0.016610 -0.000738 -0.000638 0.40401 13.66345 3.12075 -0.016610 0.000738 -0.000638 4.37102 5.59631 0.66193 0.004196 -0.004789 -0.000208 4.37102 10.45929 0.66193 0.004196 0.004789 -0.000208 5.17933 6.67527 1.33405 0.025974 0.010301 0.024248 5.17933 9.38033 1.33405 0.025974 -0.010301 0.024248 1.72832 1.48387 -0.06420 -0.001340 0.003490 0.003785 1.72832 14.57173 -0.06420 -0.001340 -0.003490 0.003785 3.25793 1.88528 0.12233 0.004536 -0.000870 0.004420 3.25793 14.17032 0.12233 0.004536 0.000870 0.004420 8.00787 1.85928 4.03523 -0.001596 -0.007168 0.000851 8.00787 14.19632 4.03523 -0.001596 0.007168 0.000851 7.72368 3.05297 3.07126 -0.005636 0.002995 0.003056 7.72368 13.00263 3.07126 -0.005636 -0.002995 0.003056 5.47251 0.00000 5.15085 0.001986 0.000000 -0.008748 4.10757 0.00000 5.94149 -0.002034 0.000000 -0.000469 ----------------------------------------------------------------------------------- total drift: 0.018897 0.000000 0.022231 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5427387917 eV energy without entropy= -677.5427387917 energy(sigma->0) = -677.54273879 d Force = 0.1239887E-02[ 0.113E-02, 0.135E-02] d Energy = 0.1267731E-02-0.278E-04 d Force = 0.9101286E+01[ 0.910E+01, 0.910E+01] d Ewald = 0.9101286E+01 0.991E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001268 1 .order -0.001240 -0.001348 -0.001131 (g-gl).g = 0.722E-02 g.g = 0.669E-02 gl.gl = 0.606E-02 g(Force) = 0.669E-02 g(Stress)= 0.000E+00 ortho = 0.992E-04 gamma = 1.19178 trial = 0.19793 opt step = 0.79172 (harmonic = 1.22878) maximal distance =0.00840894 next E = -677.545657 (d E = -0.00419) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9510918E-03 (-0.2347100E+00) number of electron 559.9999987 magnetization augmentation part 34.7555341 magnetization free energy = -0.668444824119E+03 energy without entropy= -0.668444824119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4628245E-02 (-0.5463428E-02) number of electron 559.9999987 magnetization augmentation part 34.7557896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9017 0.9017 free energy = -0.668449452364E+03 energy without entropy= -0.668449452364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2910072E-03 (-0.1286558E-03) number of electron 559.9999987 magnetization augmentation part 34.7552861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 1.0011 1.5965 free energy = -0.668449161357E+03 energy without entropy= -0.668449161357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4673067E-04 (-0.1022781E-03) number of electron 559.9999987 magnetization augmentation part 34.7546708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 1.9961 0.9382 0.9382 free energy = -0.668449114626E+03 energy without entropy= -0.668449114626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 380( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6129987E-05 (-0.1857571E-04) number of electron 559.9999987 magnetization augmentation part 34.7546708 magnetization free energy = -0.668449108496E+03 energy without entropy= -0.668449108496E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8456 2 -38.3930 3 -38.8097 4 -38.8097 5 -37.9302 6 -39.4062 7 -38.5871 8 -38.5871 9 -43.1924 10 -43.1924 11 -43.6202 12 -43.6202 13 -43.7941 14 -43.8879 15 -43.3405 16 -43.3405 17 -98.1037 18 -98.1037 19 -97.8028 20 -97.8028 21 -99.0790 22 -99.0790 23 -98.7246 24 -98.7246 25 -97.1522 26 -96.9059 27 -96.6751 28 -96.6751 29 -98.1116 30 -97.4592 31 -96.4856 32 -96.4856 33 -77.8317 34 -77.8317 35 -77.7106 36 -77.7106 37 -77.7526 38 -77.7526 39 -77.5020 40 -77.5020 41 -77.2864 42 -77.2864 43 -77.2948 44 -77.2948 45 -77.9323 46 -77.9323 47 -77.3570 48 -77.3570 49 -78.9406 50 -79.8492 51 -78.7553 52 -78.7553 53 -77.0199 54 -77.0199 55 -78.6269 56 -78.6269 57 -78.7303 58 -78.7303 59 -78.9839 60 -78.5269 61 -78.5269 62 -78.4945 63 -78.4945 64 -78.6007 65 -78.6007 66 -78.8273 67 -78.8273 68 -78.6665 69 -78.6665 70 -78.1384 71 -78.1384 72 -78.7470 73 -78.7470 74 -78.1216 75 -78.1216 76 -79.9420 77 -76.8115 78 -79.2352 79 -79.2352 80 -77.7144 81 -77.7144 82 -79.4163 83 -79.4163 84 -79.4906 85 -79.4906 86 -78.5693 87 -42.8595 88 -41.8515 89 -42.5184 90 -43.9106 91 -41.6387 92 -41.6387 93 -42.1499 94 -42.1499 95 -40.8336 96 -40.8336 97 -40.9017 98 -40.9017 99 -41.8881 100 -41.8881 101 -41.6158 102 -41.6158 103 -42.1290 104 -42.1290 105 -41.5202 106 -41.5202 107 -42.0620 108 -42.6136 109 -42.4704 110 -44.0036 111 -40.9055 112 -40.7831 113 -41.9580 114 -41.9580 115 -42.6823 116 -42.6823 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-0.009810 -0.002060 8.00784 1.85965 4.03469 -0.004097 -0.014344 0.002284 8.00784 14.19595 4.03469 -0.004097 0.014344 0.002284 7.72428 3.05323 3.07098 -0.014716 0.006944 -0.006314 7.72428 13.00237 3.07098 -0.014716 -0.006944 -0.006314 5.47306 0.00000 5.15146 0.009186 0.000000 -0.018622 4.10891 0.00000 5.94232 0.004221 0.000000 0.003854 ----------------------------------------------------------------------------------- total drift: 0.026976 0.000000 -0.040944 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5447298317 eV energy without entropy= -677.5447298317 energy(sigma->0) = -677.54472983 d Force = 0.1858697E-02[ 0.324E-03, 0.339E-02] d Energy = 0.1991040E-02-0.132E-03 d Force = 0.2731562E+02[ 0.273E+02, 0.273E+02] d Ewald = 0.2731562E+02 0.933E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8516553E-03 (-0.5610344E-01) number of electron 559.9999989 magnetization augmentation part 34.7558885 magnetization free energy = -0.668449966281E+03 energy without entropy= -0.668449966281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1197902E-02 (-0.1404364E-02) number of electron 559.9999989 magnetization augmentation part 34.7556928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 0.9873 free energy = -0.668451164184E+03 energy without entropy= -0.668451164184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 381( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8828106E-04 (-0.3611422E-04) number of electron 559.9999989 magnetization augmentation part 34.7556928 magnetization free energy = -0.668451075902E+03 energy without entropy= -0.668451075902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252130 Edisp (eV): -9.09531 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 94763.78025 94344.40484************ -0.00000 -0.00000 965.64097 Hartree103853.27277104009.19681-92942.43085 -0.00000 -0.00000 568.65857 E(xc) -2505.03977 -2508.02078 -2507.28354 -0.00000 -0.00000 3.30851 Local ************************191766.04994 0.00000 0.00000 -1422.94311 n-local -663.35348 -681.02306 -677.36843 0.00000 -0.00000 -3.80939 augment 149.71291 163.59592 161.43900 -0.00000 -0.00000 -6.39829 Kinetic 10104.92087 10327.62564 10268.84856 -0.00001 0.00001 -105.56997 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55592 -9.35814 -8.09939 0.00000 -0.00000 0.24726 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13.66201 3.11994 -0.005940 0.002104 0.007180 4.37445 5.59598 0.66317 0.003352 0.005362 -0.007686 4.37445 10.45962 0.66317 0.003352 -0.005362 -0.007686 5.18259 6.67552 1.33407 0.006831 0.010346 -0.006018 5.18259 9.38008 1.33407 0.006831 -0.010346 -0.006018 1.72703 1.48348 -0.06525 0.007033 0.001415 0.005467 1.72703 14.57212 -0.06525 0.007033 -0.001415 0.005467 3.25821 1.88531 0.11995 -0.025208 0.002330 -0.000244 3.25821 14.17029 0.11995 -0.025208 -0.002330 -0.000244 8.00776 1.85963 4.03447 -0.001070 -0.008832 0.000352 8.00776 14.19597 4.03447 -0.001070 0.008832 0.000352 7.72436 3.05344 3.07077 -0.012864 0.004936 -0.004803 7.72436 13.00216 3.07077 -0.012864 -0.004936 -0.004803 5.47345 0.00000 5.15149 0.002292 0.000000 0.005185 4.10960 0.00000 5.94277 -0.001474 0.000000 0.005295 ----------------------------------------------------------------------------------- total drift: -0.061019 0.000000 -0.040768 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5463909013 eV energy without entropy= -677.5463909013 energy(sigma->0) = -677.54639090 d Force = 0.1610046E-02[ 0.980E-03, 0.224E-02] d Energy = 0.1661070E-02-0.510E-04 d Force = 0.1339103E+02[ 0.134E+02, 0.134E+02] d Ewald = 0.1339103E+02 0.438E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001661 1 .order -0.001610 -0.002240 -0.000980 (g-gl).g = 0.659E-02 g.g = 0.738E-02 gl.gl = 0.669E-02 g(Force) = 0.738E-02 g(Stress)= 0.000E+00 ortho = 0.545E-03 gamma = 0.98489 trial = 0.28303 opt step = 0.50299 (harmonic = 0.50299) maximal distance =0.00576812 next E = -677.546721 (d E = -0.00199) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1258559E-04 (-0.3335782E-01) number of electron 559.9999990 magnetization augmentation part 34.7564720 magnetization free energy = -0.668451151598E+03 energy without entropy= -0.668451151598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6192554E-03 (-0.7920052E-03) number of electron 559.9999990 magnetization augmentation part 34.7561713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 1.0372 free energy = -0.668451770853E+03 energy without entropy= -0.668451770853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 382( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4234262E-04 (-0.2479936E-04) number of electron 559.9999990 magnetization augmentation part 34.7561713 magnetization free energy = -0.668451728511E+03 energy without entropy= -0.668451728511E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8487 2 -38.3942 3 -38.8116 4 -38.8116 5 -37.9340 6 -39.4053 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-0.006977 5.18358 6.67570 1.33423 -0.007346 0.006240 -0.027529 5.18358 9.37990 1.33423 -0.007346 -0.006240 -0.027529 1.72670 1.48336 -0.06548 0.012422 0.005451 0.006156 1.72670 14.57224 -0.06548 0.012422 -0.005451 0.006156 3.25801 1.88539 0.11935 -0.015666 -0.004057 0.000918 3.25801 14.17021 0.11935 -0.015666 0.004057 0.000918 8.00771 1.85961 4.03429 0.001218 -0.004538 -0.001515 8.00771 14.19599 4.03429 0.001218 0.004538 -0.001515 7.72443 3.05361 3.07060 -0.011870 0.003452 -0.004438 7.72443 13.00199 3.07060 -0.011870 -0.003452 -0.004438 5.47374 0.00000 5.15151 -0.002927 0.000000 0.023248 4.11013 0.00000 5.94312 -0.005865 0.000000 0.006345 ----------------------------------------------------------------------------------- total drift: -0.124858 0.000000 -0.043815 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5468044221 eV energy without entropy= -677.5468044221 energy(sigma->0) = -677.54680442 d Force = 0.3886667E-03[ 0.159E-04, 0.761E-03] d Energy = 0.4135208E-03-0.249E-04 d Force = 0.1040669E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1040669E+02 0.403E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1022701E-02 (-0.6158466E-01) number of electron 559.9999994 magnetization augmentation part 34.7560015 magnetization free energy = -0.668452793554E+03 energy without entropy= -0.668452793554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1245646E-02 (-0.1444644E-02) number of electron 559.9999994 magnetization augmentation part 34.7560951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 0.9619 free energy = -0.668454039200E+03 energy without entropy= -0.668454039200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 383( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6518192E-04 (-0.3488300E-04) number of electron 559.9999994 magnetization augmentation part 34.7560951 magnetization free energy = -0.668453974018E+03 energy without entropy= -0.668453974018E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8490 2 -38.3942 3 -38.8131 4 -38.8131 5 -37.9366 6 -39.4054 7 -38.5911 8 -38.5911 9 -43.1970 10 -43.1970 11 -43.6200 12 -43.6200 13 -43.7912 14 -43.8844 15 -43.3411 16 -43.3411 17 -98.1079 18 -98.1079 19 -97.8015 20 -97.8015 21 -99.0799 22 -99.0799 23 -98.7211 24 -98.7211 25 -97.1523 26 -96.8978 27 -96.6858 28 -96.6858 29 -98.1108 30 -97.4515 31 -96.4912 32 -96.4912 33 -77.8398 34 -77.8398 35 -77.7073 36 -77.7073 37 -77.7566 38 -77.7566 39 -77.5078 40 -77.5078 41 -77.2811 42 -77.2811 43 -77.2906 44 -77.2906 45 -77.9420 46 -77.9420 47 -77.3594 48 -77.3594 49 -78.9443 50 -79.8438 51 -78.7589 52 -78.7589 53 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0.00000 295 2.8390 0.00000 296 2.9606 0.00000 297 3.0168 0.00000 298 3.0702 0.00000 299 3.1182 0.00000 300 3.1335 0.00000 301 3.1369 0.00000 302 3.1586 0.00000 303 3.1800 0.00000 304 3.2606 0.00000 305 3.3132 0.00000 306 3.3468 0.00000 307 3.4006 0.00000 308 3.4407 0.00000 309 3.4448 0.00000 310 3.5229 0.00000 311 3.5519 0.00000 312 3.5572 0.00000 313 3.6137 0.00000 314 3.6526 0.00000 315 3.6805 0.00000 316 3.7202 0.00000 317 3.7205 0.00000 318 3.7414 0.00000 319 3.7948 0.00000 320 3.8060 0.00000 321 3.8797 0.00000 322 3.8866 0.00000 323 3.9300 0.00000 324 3.9386 0.00000 325 3.9756 0.00000 326 4.0473 0.00000 327 4.0596 0.00000 328 4.0730 0.00000 329 4.0858 0.00000 330 4.1100 0.00000 331 4.1288 0.00000 332 4.1411 0.00000 333 4.1902 0.00000 334 4.2145 0.00000 335 4.2857 0.00000 336 4.2890 0.00000 337 4.3155 0.00000 338 4.3163 0.00000 339 4.3304 0.00000 340 4.3433 0.00000 341 4.3613 0.00000 342 4.3925 0.00000 343 4.4383 0.00000 344 4.4630 0.00000 345 4.4742 0.00000 346 4.4898 0.00000 347 4.5307 0.00000 348 4.5889 0.00000 349 4.5966 0.00000 350 4.6342 0.00000 351 4.6528 0.00000 352 4.6616 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1306 2.00000 2 -31.5730 2.00000 3 -31.5404 2.00000 4 -31.5396 2.00000 5 -31.3477 2.00000 6 -31.3476 2.00000 7 -31.1199 2.00000 8 -30.6632 2.00000 9 -27.5452 2.00000 10 -27.5358 2.00000 11 -27.0856 2.00000 12 -27.0788 2.00000 13 -26.4995 2.00000 14 -26.4993 2.00000 15 -26.1712 2.00000 16 -26.1712 2.00000 17 -24.4649 2.00000 18 -24.3935 2.00000 19 -24.1577 2.00000 20 -24.1536 2.00000 21 -24.0407 2.00000 22 -24.0276 2.00000 23 -23.7162 2.00000 24 -23.7146 2.00000 25 -23.6493 2.00000 26 -23.5814 2.00000 27 -23.5159 2.00000 28 -23.4992 2.00000 29 -23.4270 2.00000 30 -23.3824 2.00000 31 -23.3257 2.00000 32 -23.3148 2.00000 33 -23.2807 2.00000 34 -23.2608 2.00000 35 -23.2593 2.00000 36 -23.1777 2.00000 37 -23.0570 2.00000 38 -23.0553 2.00000 39 -23.0512 2.00000 40 -22.9944 2.00000 41 -22.9920 2.00000 42 -22.8756 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0.000E+00 -.649E+02 -.722E-01 0.319E-11 0.585E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12584 8.02780 3.72215 0.005648 0.000000 0.007968 4.55442 8.02780 6.45535 -0.001426 0.000000 -0.000550 5.43795 13.33409 6.34609 0.002923 0.001198 -0.006353 5.43795 2.72151 6.34609 0.002923 -0.001198 -0.006353 1.47144 0.00000 8.18647 0.004203 0.000000 -0.000754 3.01825 0.00000 3.29096 -0.004194 0.000000 -0.005854 3.13615 4.75931 4.49033 0.001725 -0.002845 0.003045 3.13615 11.29629 4.49033 0.001725 0.002845 0.003045 8.88356 11.91450 5.26910 -0.006827 -0.006625 -0.008898 8.88356 4.14110 5.26910 -0.006827 0.006625 -0.008898 2.02229 3.48004 1.48326 -0.005363 0.010053 -0.005391 2.02229 12.57556 1.48326 -0.005363 -0.010053 -0.005391 1.33602 8.02780 1.32596 0.011012 0.000000 -0.001003 6.04885 0.00000 1.42202 -0.013822 0.000000 -0.015512 6.54721 11.81663 9.27754 0.019851 0.015345 0.010858 6.54721 4.23897 9.27754 0.019851 -0.015345 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0.000000 0.021764 4.11072 0.00000 5.94365 -0.000649 0.000000 0.008254 ----------------------------------------------------------------------------------- total drift: -0.140883 0.000000 -0.092248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5483651804 eV energy without entropy= -677.5483651804 energy(sigma->0) = -677.54836518 d Force = 0.1448719E-02[ 0.941E-03, 0.196E-02] d Energy = 0.1560758E-02-0.112E-03 d Force = 0.1392217E+02[ 0.139E+02, 0.139E+02] d Ewald = 0.1392217E+02 0.416E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001561 1 .order -0.001449 -0.001956 -0.000941 (g-gl).g = 0.625E-02 g.g = 0.592E-02 gl.gl = 0.738E-02 g(Force) = 0.592E-02 g(Stress)= 0.000E+00 ortho = 0.724E-04 gamma = 0.84765 trial = 0.32702 opt step = 0.63051 (harmonic = 0.63051) maximal distance =0.00663346 next E = -677.548690 (d E = -0.00189) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1688303E-03 (-0.5265758E-01) number of electron 559.9999998 magnetization augmentation part 34.7554835 magnetization free energy = -0.668454208031E+03 energy without entropy= -0.668454208031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1011098E-02 (-0.1205194E-02) number of electron 559.9999998 magnetization augmentation part 34.7555897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.668455219128E+03 energy without entropy= -0.668455219128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 384( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5247947E-04 (-0.3233710E-04) number of electron 559.9999998 magnetization augmentation part 34.7555897 magnetization free energy = -0.668455166649E+03 energy without entropy= -0.668455166649E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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----------------------------------------------------------------------------------- total drift: -0.166908 0.000000 -0.072546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5489216224 eV energy without entropy= -677.5489216224 energy(sigma->0) = -677.54892162 d Force = 0.4628732E-03[ 0.520E-04, 0.874E-03] d Energy = 0.5564420E-03-0.936E-04 d Force = 0.1292056E+02[ 0.129E+02, 0.129E+02] d Ewald = 0.1292056E+02 0.181E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1082970E-02 (-0.4683392E-01) number of electron 560.0000004 magnetization augmentation part 34.7546552 magnetization free energy = -0.668456302098E+03 energy without entropy= -0.668456302098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9073474E-03 (-0.1041030E-02) number of electron 560.0000004 magnetization augmentation part 34.7552151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9848 0.9848 free energy = -0.668457209446E+03 energy without entropy= -0.668457209446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 385( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3534667E-04 (-0.2321692E-04) number of electron 560.0000004 magnetization augmentation part 34.7552151 magnetization free energy = -0.668457174099E+03 energy without entropy= -0.668457174099E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8459 2 -38.3920 3 -38.8153 4 -38.8153 5 -37.9397 6 -39.4076 7 -38.5880 8 -38.5880 9 -43.1985 10 -43.1985 11 -43.6138 12 -43.6138 13 -43.7893 14 -43.8908 15 -43.3431 16 -43.3431 17 -98.1128 18 -98.1128 19 -97.7986 20 -97.7986 21 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0.010664 0.008066 0.004021 1.72628 14.57232 -0.06594 0.010664 -0.008066 0.004021 3.25672 1.88539 0.11733 -0.000842 -0.004270 0.000212 3.25672 14.17021 0.11733 -0.000842 0.004270 0.000212 8.00763 1.85940 4.03359 0.006254 0.003610 -0.005442 8.00763 14.19620 4.03359 0.006254 -0.003610 -0.005442 7.72426 3.05428 3.07003 0.011430 -0.006298 0.015782 7.72426 13.00132 3.07003 0.011430 0.006298 0.015782 5.47466 0.00000 5.15280 0.006321 0.000000 0.005992 4.11178 0.00000 5.94468 0.001026 0.000000 0.008159 ----------------------------------------------------------------------------------- total drift: -0.233617 0.000000 -0.048097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5504308766 eV energy without entropy= -677.5504308766 energy(sigma->0) = -677.55043088 d Force = 0.1442327E-02[ 0.124E-02, 0.164E-02] d Energy = 0.1509254E-02-0.669E-04 d Force = 0.1249587E+02[ 0.125E+02, 0.125E+02] d Ewald = 0.1249587E+02 0.120E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001509 1 .order -0.001442 -0.001642 -0.001242 (g-gl).g = 0.783E-02 g.g = 0.787E-02 gl.gl = 0.592E-02 g(Force) = 0.787E-02 g(Stress)= 0.000E+00 ortho = 0.171E-03 gamma = 1.32305 trial = 0.20283 opt step = 0.81132 (harmonic = 0.83304) maximal distance =0.01199293 next E = -677.552294 (d E = -0.00337) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4526146E-02 (-0.4246981E+00) number of electron 560.0000023 magnetization augmentation part 34.7528479 magnetization free energy = -0.668452683300E+03 energy without entropy= -0.668452683300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8784577E-02 (-0.9804790E-02) number of electron 560.0000023 magnetization augmentation part 34.7549822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 0.9510 free energy = -0.668461467877E+03 energy without entropy= -0.668461467877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4564516E-03 (-0.1881689E-03) number of electron 560.0000023 magnetization augmentation part 34.7531560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 1.0440 1.7544 free energy = -0.668461011425E+03 energy without entropy= -0.668461011425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6224868E-04 (-0.1588888E-03) number of electron 560.0000023 magnetization augmentation part 34.7519943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.0263 0.9571 0.9571 free energy = -0.668460949177E+03 energy without entropy= -0.668460949177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 386( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4236543E-05 (-0.2868916E-04) number of electron 560.0000023 magnetization augmentation part 34.7519943 magnetization free energy = -0.668460944940E+03 energy without entropy= -0.668460944940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8421 2 -38.3899 3 -38.8124 4 -38.8124 5 -37.9393 6 -39.4136 7 -38.5834 8 -38.5834 9 -43.1971 10 -43.1971 11 -43.6142 12 -43.6142 13 -43.7914 14 -43.9013 15 -43.3444 16 -43.3444 17 -98.1145 18 -98.1145 19 -97.7979 20 -97.7979 21 -99.0733 22 -99.0733 23 -98.7252 24 -98.7252 25 -97.1447 26 -96.8953 27 -96.6911 28 -96.6911 29 -98.1155 30 -97.4494 31 -96.4818 32 -96.4818 33 -77.8263 34 -77.8263 35 -77.7164 36 -77.7164 37 -77.7678 38 -77.7678 39 -77.5109 40 -77.5109 41 -77.2876 42 -77.2876 43 -77.2927 44 -77.2927 45 -77.9432 46 -77.9432 47 -77.3498 48 -77.3498 49 -78.9459 50 -79.8474 51 -78.7558 52 -78.7558 53 -77.0223 54 -77.0223 55 -78.6159 56 -78.6159 57 -78.7304 58 -78.7304 59 -78.9916 60 -78.5140 61 -78.5140 62 -78.4927 63 -78.4927 64 -78.6012 65 -78.6012 66 -78.8142 67 -78.8142 68 -78.6872 69 -78.6872 70 -78.1375 71 -78.1375 72 -78.7347 73 -78.7347 74 -78.1229 75 -78.1229 76 -79.9488 77 -76.8168 78 -79.2173 79 -79.2173 80 -77.6994 81 -77.6994 82 -79.4097 83 -79.4097 84 -79.5000 85 -79.5000 86 -78.5787 87 -42.8588 88 -41.8390 89 -42.5054 90 -43.9238 91 -41.6413 92 -41.6413 93 -42.1501 94 -42.1501 95 -40.8342 96 -40.8342 97 -40.9020 98 -40.9020 99 -41.8810 100 -41.8810 101 -41.5965 102 -41.5965 103 -42.1285 104 -42.1285 105 -41.5083 106 -41.5083 107 -42.0757 108 -42.6140 109 -42.5016 110 -44.0117 111 -40.9038 112 -40.7815 113 -41.8924 114 -41.8924 115 -42.6552 116 -42.6552 117 -41.6302 118 -41.6302 119 -41.4607 120 -41.4607 121 -42.4299 122 -42.4299 123 -42.9747 124 -42.9747 125 -42.8715 126 -42.8715 127 -42.4052 128 -42.4052 129 -42.4473 130 -42.3902 E-fermi : -3.1923 XC(G=0): -4.2230 alpha+bet : -3.3226 Fermi energy: -3.1922946391 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1386 2.00000 2 -31.5658 2.00000 3 -31.5397 2.00000 4 -31.5390 2.00000 5 -31.3403 2.00000 6 -31.3402 2.00000 7 -31.1156 2.00000 8 -30.6658 2.00000 9 -27.5375 2.00000 10 -27.5282 2.00000 11 -27.0857 2.00000 12 -27.0786 2.00000 13 -26.5048 2.00000 14 -26.5046 2.00000 15 -26.1668 2.00000 16 -26.1667 2.00000 17 -24.4701 2.00000 18 -24.4099 2.00000 19 -24.1555 2.00000 20 -24.1514 2.00000 21 -24.0463 2.00000 22 -24.0330 2.00000 23 -23.7072 2.00000 24 -23.7058 2.00000 25 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-0.06624 -0.008672 -0.002569 -0.000101 1.72624 14.57216 -0.06624 -0.008672 0.002569 -0.000101 3.25570 1.88516 0.11559 -0.026900 0.015202 -0.009233 3.25570 14.17044 0.11559 -0.026900 -0.015202 -0.009233 8.00768 1.85931 4.03286 0.003672 0.000845 -0.006240 8.00768 14.19629 4.03286 0.003672 -0.000845 -0.006240 7.72438 3.05474 3.06993 0.003137 -0.005253 0.003931 7.72438 13.00086 3.06993 0.003137 0.005253 0.003931 5.47550 0.00000 5.15436 0.021032 0.000000 -0.034115 4.11334 0.00000 5.94629 -0.011697 0.000000 0.005107 ----------------------------------------------------------------------------------- total drift: -0.183262 0.000000 -0.129751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5527029547 eV energy without entropy= -677.5527029547 energy(sigma->0) = -677.55270295 d Force = 0.2011881E-02[ 0.297E-03, 0.373E-02] d Energy = 0.2272078E-02-0.260E-03 d Force = 0.3750575E+02[ 0.375E+02, 0.375E+02] d Ewald = 0.3750574E+02 0.107E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9510469E-03 (-0.4597592E-01) number of electron 560.0000030 magnetization augmentation part 34.7522141 magnetization free energy = -0.668461900223E+03 energy without entropy= -0.668461900223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9859587E-03 (-0.1084539E-02) number of electron 560.0000030 magnetization augmentation part 34.7530596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9871 0.9871 free energy = -0.668462886182E+03 energy without entropy= -0.668462886182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 387( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5217490E-04 (-0.2082694E-04) number of electron 560.0000030 magnetization augmentation part 34.7530596 magnetization free energy = -0.668462834007E+03 energy without entropy= -0.668462834007E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8425 2 -38.3900 3 -38.8114 4 -38.8114 5 -37.9386 6 -39.4143 7 -38.5834 8 -38.5834 9 -43.1981 10 -43.1981 11 -43.6165 12 -43.6165 13 -43.7922 14 -43.8997 15 -43.3445 16 -43.3445 17 -98.1140 18 -98.1140 19 -97.7971 20 -97.7971 21 -99.0733 22 -99.0733 23 -98.7254 24 -98.7254 25 -97.1442 26 -96.8925 27 -96.6884 28 -96.6884 29 -98.1142 30 -97.4514 31 -96.4833 32 -96.4833 33 -77.8255 34 -77.8255 35 -77.7176 36 -77.7176 37 -77.7656 38 -77.7656 39 -77.5103 40 -77.5103 41 -77.2865 42 -77.2865 43 -77.2899 44 -77.2899 45 -77.9425 46 -77.9425 47 -77.3537 48 -77.3537 49 -78.9473 50 -79.8461 51 -78.7555 52 -78.7555 53 -77.0215 54 -77.0215 55 -78.6164 56 -78.6164 57 -78.7307 58 -78.7307 59 -78.9926 60 -78.5235 61 -78.5235 62 -78.4874 63 -78.4874 64 -78.6030 65 -78.6030 66 -78.8139 67 -78.8139 68 -78.6845 69 -78.6845 70 -78.1340 71 -78.1340 72 -78.7384 73 -78.7384 74 -78.1222 75 -78.1222 76 -79.9477 77 -76.8168 78 -79.2199 79 -79.2199 80 -77.6987 81 -77.6987 82 -79.4121 83 -79.4121 84 -79.5004 85 -79.5004 86 -78.5780 87 -42.8555 88 -41.8380 89 -42.5097 90 -43.9177 91 -41.6397 92 -41.6397 93 -42.1509 94 -42.1509 95 -40.8342 96 -40.8342 97 -40.9008 98 -40.9008 99 -41.8771 100 -41.8771 101 -41.5947 102 -41.5947 103 -42.1280 104 -42.1280 105 -41.5097 106 -41.5097 107 -42.0785 108 -42.6151 109 -42.4934 110 -44.0117 111 -40.9053 112 -40.7798 113 -41.9034 114 -41.9034 115 -42.6584 116 -42.6584 117 -41.6324 118 -41.6324 119 -41.4532 120 -41.4532 121 -42.4314 122 -42.4314 123 -42.9755 124 -42.9755 125 -42.8729 126 -42.8729 127 -42.4082 128 -42.4082 129 -42.4436 130 -42.3914 E-fermi : -3.1927 XC(G=0): -4.2242 alpha+bet : -3.3226 Fermi energy: -3.1926600772 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0514 2.00000 53 -22.0511 2.00000 54 -22.0179 2.00000 55 -22.0152 2.00000 56 -22.0017 2.00000 57 -22.0005 2.00000 58 -21.9152 2.00000 59 -21.9064 2.00000 60 -21.6855 2.00000 61 -21.6786 2.00000 62 -21.4915 2.00000 63 -17.7618 2.00000 64 -17.1107 2.00000 65 -16.7765 2.00000 66 -16.5274 2.00000 67 -16.4386 2.00000 68 -16.3667 2.00000 69 -16.2737 2.00000 70 -16.1072 2.00000 71 -15.6769 2.00000 72 -15.6146 2.00000 73 -15.5950 2.00000 74 -15.1112 2.00000 75 -15.1083 2.00000 76 -15.0829 2.00000 77 -15.0805 2.00000 78 -15.0735 2.00000 79 -15.0688 2.00000 80 -15.0532 2.00000 81 -15.0231 2.00000 82 -15.0178 2.00000 83 -14.9397 2.00000 84 -14.9388 2.00000 85 -14.8681 2.00000 86 -14.8653 2.00000 87 -14.7742 2.00000 88 -14.7727 2.00000 89 -14.6328 2.00000 90 -14.6147 2.00000 91 -14.5991 2.00000 92 -14.2258 2.00000 93 -14.1800 2.00000 94 -14.1662 2.00000 95 -13.2702 2.00000 96 -13.0622 2.00000 97 -13.0129 2.00000 98 -12.8125 2.00000 99 -12.4191 2.00000 100 -12.4166 2.00000 101 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2.00000 200 -6.3891 2.00000 201 -6.2932 2.00000 202 -6.2871 2.00000 203 -6.2775 2.00000 204 -6.2681 2.00000 205 -6.2235 2.00000 206 -6.1831 2.00000 207 -6.1183 2.00000 208 -6.0717 2.00000 209 -6.0610 2.00000 210 -6.0594 2.00000 211 -6.0104 2.00000 212 -5.9876 2.00000 213 -5.9541 2.00000 214 -5.9467 2.00000 215 -5.8372 2.00000 216 -5.8031 2.00000 217 -5.7914 2.00000 218 -5.7508 2.00000 219 -5.7380 2.00000 220 -5.6777 2.00000 221 -5.6765 2.00000 222 -5.6723 2.00000 223 -5.6068 2.00000 224 -5.5725 2.00000 225 -5.5441 2.00000 226 -5.5166 2.00000 227 -5.4893 2.00000 228 -5.4283 2.00000 229 -5.3739 2.00000 230 -5.3500 2.00000 231 -5.3435 2.00000 232 -5.3312 2.00000 233 -5.2553 2.00000 234 -5.1656 2.00000 235 -5.1608 2.00000 236 -5.1279 2.00000 237 -5.1090 2.00000 238 -5.0733 2.00000 239 -5.0387 2.00000 240 -5.0345 2.00000 241 -5.0233 2.00000 242 -4.9895 2.00000 243 -4.8901 2.00000 244 -4.8801 2.00000 245 -4.8334 2.00000 246 -4.8100 2.00000 247 -4.7773 2.00000 248 -4.7511 2.00000 249 -4.7387 2.00000 250 -4.7245 2.00000 251 -4.7173 2.00000 252 -4.6626 2.00000 253 -4.6240 2.00000 254 -4.6014 2.00000 255 -4.5840 2.00000 256 -4.4668 2.00000 257 -4.4571 2.00000 258 -4.4360 2.00000 259 -4.3651 2.00000 260 -4.3135 2.00000 261 -4.3038 2.00000 262 -4.2763 2.00000 263 -4.2554 2.00000 264 -4.2090 2.00000 265 -4.2008 2.00000 266 -4.1619 2.00000 267 -4.1585 2.00000 268 -4.1231 2.00000 269 -4.1216 2.00000 270 -4.0879 2.00000 271 -4.0863 2.00000 272 -4.0306 2.00000 273 -4.0138 2.00000 274 -3.9812 2.00000 275 -3.8081 2.00000 276 -3.8009 2.00000 277 -3.6720 2.00000 278 -3.6557 2.00000 279 -3.6073 2.00000 280 -3.4835 2.00000 281 0.4489 0.00000 282 0.9903 0.00000 283 1.1496 0.00000 284 1.5407 0.00000 285 1.5719 0.00000 286 1.7692 0.00000 287 1.9534 0.00000 288 2.0802 0.00000 289 2.2533 0.00000 290 2.4040 0.00000 291 2.4050 0.00000 292 2.5753 0.00000 293 2.6928 0.00000 294 2.7530 0.00000 295 2.8473 0.00000 296 2.9588 0.00000 297 3.0173 0.00000 298 3.0739 0.00000 299 3.1247 0.00000 300 3.1391 0.00000 301 3.1462 0.00000 302 3.1616 0.00000 303 3.1819 0.00000 304 3.2659 0.00000 305 3.3172 0.00000 306 3.3452 0.00000 307 3.4035 0.00000 308 3.4398 0.00000 309 3.4472 0.00000 310 3.5277 0.00000 311 3.5496 0.00000 312 3.5606 0.00000 313 3.6160 0.00000 314 3.6490 0.00000 315 3.6799 0.00000 316 3.7229 0.00000 317 3.7236 0.00000 318 3.7513 0.00000 319 3.7956 0.00000 320 3.8079 0.00000 321 3.8811 0.00000 322 3.8870 0.00000 323 3.9304 0.00000 324 3.9403 0.00000 325 3.9765 0.00000 326 4.0466 0.00000 327 4.0656 0.00000 328 4.0811 0.00000 329 4.0832 0.00000 330 4.1083 0.00000 331 4.1344 0.00000 332 4.1439 0.00000 333 4.1876 0.00000 334 4.2102 0.00000 335 4.2884 0.00000 336 4.2921 0.00000 337 4.3157 0.00000 338 4.3163 0.00000 339 4.3306 0.00000 340 4.3461 0.00000 341 4.3630 0.00000 342 4.3909 0.00000 343 4.4434 0.00000 344 4.4697 0.00000 345 4.4732 0.00000 346 4.4886 0.00000 347 4.5317 0.00000 348 4.5957 0.00000 349 4.6021 0.00000 350 4.6356 0.00000 351 4.6545 0.00000 352 4.6636 0.00000 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-22.4300 2.00000 49 -22.4020 2.00000 50 -22.4013 2.00000 51 -22.3618 2.00000 52 -22.0510 2.00000 53 -22.0504 2.00000 54 -22.0188 2.00000 55 -22.0165 2.00000 56 -21.9993 2.00000 57 -21.9976 2.00000 58 -21.9150 2.00000 59 -21.9063 2.00000 60 -21.6867 2.00000 61 -21.6801 2.00000 62 -21.4918 2.00000 63 -17.7619 2.00000 64 -17.1106 2.00000 65 -16.7828 2.00000 66 -16.5186 2.00000 67 -16.4383 2.00000 68 -16.3667 2.00000 69 -16.2741 2.00000 70 -16.1071 2.00000 71 -15.6769 2.00000 72 -15.6144 2.00000 73 -15.5950 2.00000 74 -15.1114 2.00000 75 -15.1071 2.00000 76 -15.0829 2.00000 77 -15.0784 2.00000 78 -15.0742 2.00000 79 -15.0719 2.00000 80 -15.0530 2.00000 81 -15.0273 2.00000 82 -15.0182 2.00000 83 -14.9424 2.00000 84 -14.9337 2.00000 85 -14.8692 2.00000 86 -14.8650 2.00000 87 -14.7755 2.00000 88 -14.7694 2.00000 89 -14.6337 2.00000 90 -14.6147 2.00000 91 -14.5995 2.00000 92 -14.2254 2.00000 93 -14.1800 2.00000 94 -14.1670 2.00000 95 -13.2513 2.00000 96 -13.0341 2.00000 97 -13.0322 2.00000 98 -12.8474 2.00000 99 -12.4205 2.00000 100 -12.4166 2.00000 101 -12.2203 2.00000 102 -12.2000 2.00000 103 -12.0757 2.00000 104 -12.0310 2.00000 105 -11.8593 2.00000 106 -11.7371 2.00000 107 -11.6888 2.00000 108 -11.6568 2.00000 109 -11.6176 2.00000 110 -11.5870 2.00000 111 -11.5557 2.00000 112 -11.4754 2.00000 113 -11.2575 2.00000 114 -11.2057 2.00000 115 -11.1327 2.00000 116 -11.0967 2.00000 117 -11.0400 2.00000 118 -11.0093 2.00000 119 -10.9812 2.00000 120 -10.9479 2.00000 121 -10.7896 2.00000 122 -10.7392 2.00000 123 -10.6220 2.00000 124 -10.5877 2.00000 125 -10.4429 2.00000 126 -10.3555 2.00000 127 -10.2771 2.00000 128 -10.2456 2.00000 129 -10.0603 2.00000 130 -10.0577 2.00000 131 -9.9361 2.00000 132 -9.9269 2.00000 133 -9.8979 2.00000 134 -9.8926 2.00000 135 -9.8260 2.00000 136 -9.8122 2.00000 137 -9.7678 2.00000 138 -9.7448 2.00000 139 -9.7277 2.00000 140 -9.6612 2.00000 141 -9.6046 2.00000 142 -9.6038 2.00000 143 -9.5847 2.00000 144 -9.5599 2.00000 145 -9.5304 2.00000 146 -9.3218 2.00000 147 -9.2059 2.00000 148 -9.1901 2.00000 149 -9.1046 2.00000 150 -9.0383 2.00000 151 -9.0029 2.00000 152 -8.9212 2.00000 153 -8.9149 2.00000 154 -8.8958 2.00000 155 -8.8781 2.00000 156 -8.8191 2.00000 157 -8.8183 2.00000 158 -8.7056 2.00000 159 -8.6540 2.00000 160 -8.4823 2.00000 161 -8.4488 2.00000 162 -8.4142 2.00000 163 -8.1199 2.00000 164 -8.0177 2.00000 165 -7.9873 2.00000 166 -7.7258 2.00000 167 -7.5981 2.00000 168 -7.5913 2.00000 169 -7.5226 2.00000 170 -7.5072 2.00000 171 -7.4951 2.00000 172 -7.3411 2.00000 173 -7.2691 2.00000 174 -7.2603 2.00000 175 -7.1791 2.00000 176 -7.1728 2.00000 177 -7.1577 2.00000 178 -7.1331 2.00000 179 -7.0957 2.00000 180 -7.0909 2.00000 181 -7.0062 2.00000 182 -6.9226 2.00000 183 -6.9035 2.00000 184 -6.8652 2.00000 185 -6.8273 2.00000 186 -6.7627 2.00000 187 -6.7609 2.00000 188 -6.7466 2.00000 189 -6.7192 2.00000 190 -6.7131 2.00000 191 -6.7070 2.00000 192 -6.6117 2.00000 193 -6.5217 2.00000 194 -6.5124 2.00000 195 -6.5117 2.00000 196 -6.4928 2.00000 197 -6.4788 2.00000 198 -6.4104 2.00000 199 -6.4086 2.00000 200 -6.3995 2.00000 201 -6.3094 2.00000 202 -6.2937 2.00000 203 -6.2798 2.00000 204 -6.2542 2.00000 205 -6.2277 2.00000 206 -6.1719 2.00000 207 -6.0999 2.00000 208 -6.0544 2.00000 209 -6.0492 2.00000 210 -6.0226 2.00000 211 -6.0084 2.00000 212 -5.9747 2.00000 213 -5.9517 2.00000 214 -5.9415 2.00000 215 -5.8898 2.00000 216 -5.8348 2.00000 217 -5.8010 2.00000 218 -5.7411 2.00000 219 -5.7273 2.00000 220 -5.6852 2.00000 221 -5.6785 2.00000 222 -5.6667 2.00000 223 -5.6580 2.00000 224 -5.6021 2.00000 225 -5.5657 2.00000 226 -5.5414 2.00000 227 -5.4693 2.00000 228 -5.4157 2.00000 229 -5.3619 2.00000 230 -5.3476 2.00000 231 -5.3358 2.00000 232 -5.3270 2.00000 233 -5.2589 2.00000 234 -5.1643 2.00000 235 -5.1613 2.00000 236 -5.1176 2.00000 237 -5.1079 2.00000 238 -5.0593 2.00000 239 -5.0323 2.00000 240 -5.0264 2.00000 241 -5.0207 2.00000 242 -5.0012 2.00000 243 -4.8805 2.00000 244 -4.8791 2.00000 245 -4.8284 2.00000 246 -4.8049 2.00000 247 -4.7866 2.00000 248 -4.7454 2.00000 249 -4.7228 2.00000 250 -4.7176 2.00000 251 -4.7119 2.00000 252 -4.6762 2.00000 253 -4.6205 2.00000 254 -4.5974 2.00000 255 -4.5917 2.00000 256 -4.4682 2.00000 257 -4.4544 2.00000 258 -4.4390 2.00000 259 -4.4138 2.00000 260 -4.3371 2.00000 261 -4.3035 2.00000 262 -4.2713 2.00000 263 -4.2457 2.00000 264 -4.2070 2.00000 265 -4.1949 2.00000 266 -4.1662 2.00000 267 -4.1621 2.00000 268 -4.1352 2.00000 269 -4.1305 2.00000 270 -4.1054 2.00000 271 -4.0979 2.00000 272 -4.0234 2.00000 273 -3.9742 2.00000 274 -3.9493 2.00000 275 -3.8209 2.00000 276 -3.8105 2.00000 277 -3.6715 2.00000 278 -3.6533 2.00000 279 -3.6045 2.00000 280 -3.4867 2.00000 281 0.8624 0.00000 282 0.9554 0.00000 283 1.3904 0.00000 284 1.4511 0.00000 285 1.7539 0.00000 286 1.8194 0.00000 287 1.8650 0.00000 288 1.9085 0.00000 289 2.1801 0.00000 290 2.2239 0.00000 291 2.3191 0.00000 292 2.3879 0.00000 293 2.6082 0.00000 294 2.6611 0.00000 295 2.7088 0.00000 296 2.8311 0.00000 297 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-0.000512 0.000000 -0.002831 1.74159 2.25547 3.99332 -0.017349 0.006461 -0.052429 1.74159 13.80013 3.99332 -0.017349 -0.006461 -0.052429 0.40311 2.39629 3.11914 0.036916 -0.003208 -0.000640 0.40311 13.65931 3.11914 0.036916 0.003208 -0.000640 4.38258 5.59587 0.66434 0.020120 0.026616 -0.000587 4.38258 10.45973 0.66434 0.020120 -0.026616 -0.000587 5.19141 6.67807 1.33333 0.033089 0.003789 0.032626 5.19141 9.37753 1.33333 0.033089 -0.003789 0.032626 1.72617 1.48348 -0.06634 -0.010487 -0.000811 -0.002050 1.72617 14.57212 -0.06634 -0.010487 0.000811 -0.002050 3.25520 1.88518 0.11497 -0.023023 0.015819 -0.010736 3.25520 14.17042 0.11497 -0.023023 -0.015819 -0.010736 8.00772 1.85928 4.03258 0.002233 -0.002390 -0.007156 8.00772 14.19632 4.03258 0.002233 0.002390 -0.007156 7.72444 3.05485 3.06992 -0.002208 -0.004206 -0.004420 7.72444 13.00075 3.06992 -0.002208 0.004206 -0.004420 5.47590 0.00000 5.15466 0.016704 0.000000 -0.025670 4.11378 0.00000 5.94684 -0.020500 0.000000 0.002348 ----------------------------------------------------------------------------------- total drift: -0.231675 0.000000 -0.014822 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5543156623 eV energy without entropy= -677.5543156623 energy(sigma->0) = -677.55431566 d Force = 0.1565990E-02[ 0.123E-02, 0.190E-02] d Energy = 0.1612708E-02-0.467E-04 d Force = 0.1199051E+02[ 0.120E+02, 0.120E+02] d Ewald = 0.1199051E+02 0.329E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001613 1 .order -0.001566 -0.001899 -0.001233 (g-gl).g = 0.121E-01 g.g = 0.141E-01 gl.gl = 0.787E-02 g(Force) = 0.141E-01 g(Stress)= 0.000E+00 ortho = 0.487E-03 gamma = 1.54225 trial = 0.12795 opt step = 0.36502 (harmonic = 0.36502) maximal distance =0.00851891 next E = -677.555411 (d E = -0.00271) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9217299E-03 (-0.1571108E+00) number of electron 560.0000040 magnetization augmentation part 34.7519752 magnetization free energy = -0.668461964452E+03 energy without entropy= -0.668461964452E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3179073E-02 (-0.3580652E-02) number of electron 560.0000040 magnetization augmentation part 34.7534442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 1.0028 free energy = -0.668465143526E+03 energy without entropy= -0.668465143526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1799585E-03 (-0.7595434E-04) number of electron 560.0000040 magnetization augmentation part 34.7522199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 1.0225 1.8568 free energy = -0.668464963567E+03 energy without entropy= -0.668464963567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 388( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2186391E-04 (-0.5880925E-04) number of electron 560.0000040 magnetization augmentation part 34.7522199 magnetization free energy = -0.668464941703E+03 energy without entropy= -0.668464941703E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.3934 3 -38.8085 4 -38.8085 5 -37.9357 6 -39.4136 7 -38.5864 8 -38.5864 9 -43.2024 10 -43.2024 11 -43.6243 12 -43.6243 13 -43.7966 14 -43.8894 15 -43.3427 16 -43.3427 17 -98.1113 18 -98.1113 19 -97.8021 20 -97.8021 21 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-0.015510 0.001441 -0.004576 1.72605 14.57206 -0.06652 -0.015510 -0.001441 -0.004576 3.25428 1.88522 0.11382 -0.014951 0.015697 -0.011926 3.25428 14.17038 0.11382 -0.014951 -0.015697 -0.011926 8.00780 1.85923 4.03208 -0.001496 -0.008873 -0.007519 8.00780 14.19637 4.03208 -0.001496 0.008873 -0.007519 7.72455 3.05507 3.06990 -0.013742 -0.002270 -0.019746 7.72455 13.00053 3.06990 -0.013742 0.002270 -0.019746 5.47664 0.00000 5.15520 0.007721 0.000000 -0.009110 4.11458 0.00000 5.94786 -0.038600 0.000000 -0.001209 ----------------------------------------------------------------------------------- total drift: -0.196715 0.000000 0.010597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5559107512 eV energy without entropy= -677.5559107512 energy(sigma->0) = -677.55591075 d Force = 0.1233676E-02[ 0.182E-03, 0.228E-02] d Energy = 0.1595089E-02-0.361E-03 d Force = 0.2222498E+02[ 0.222E+02, 0.222E+02] d Ewald = 0.2222497E+02 0.392E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1105045E-02 (-0.6447900E-02) number of electron 560.0000041 magnetization augmentation part 34.7526756 magnetization free energy = -0.668466068612E+03 energy without entropy= -0.668466068612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1569072E-03 (-0.2014895E-03) number of electron 560.0000041 magnetization augmentation part 34.7528047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 1.0909 free energy = -0.668466225519E+03 energy without entropy= -0.668466225519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 389( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1852619E-04 (-0.8292803E-05) number of electron 560.0000041 magnetization augmentation part 34.7528047 magnetization free energy = -0.668466206993E+03 energy without entropy= -0.668466206993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8502 2 -38.3943 3 -38.8080 4 -38.8080 5 -37.9342 6 -39.4123 7 -38.5875 8 -38.5875 9 -43.2031 10 -43.2031 11 -43.6262 12 -43.6262 13 -43.7966 14 -43.8852 15 -43.3420 16 -43.3420 17 -98.1102 18 -98.1102 19 -97.8014 20 -97.8014 21 -99.0753 22 -99.0753 23 -98.7259 24 -98.7259 25 -97.1486 26 -96.8902 27 -96.6814 28 -96.6814 29 -98.1090 30 -97.4544 31 -96.4906 32 -96.4906 33 -77.8237 34 -77.8237 35 -77.7165 36 -77.7165 37 -77.7568 38 -77.7568 39 -77.5060 40 -77.5060 41 -77.2937 42 -77.2937 43 -77.2903 44 -77.2903 45 -77.9439 46 -77.9439 47 -77.3594 48 -77.3594 49 -78.9516 50 -79.8470 51 -78.7583 52 -78.7583 53 -77.0173 54 -77.0173 55 -78.6123 56 -78.6123 57 -78.7343 58 -78.7343 59 -78.9976 60 -78.5408 61 -78.5408 62 -78.4801 63 -78.4801 64 -78.6075 65 -78.6075 66 -78.8189 67 -78.8189 68 -78.6674 69 -78.6674 70 -78.1325 71 -78.1325 72 -78.7485 73 -78.7485 74 -78.1237 75 -78.1237 76 -79.9409 77 -76.8138 78 -79.2277 79 -79.2277 80 -77.6998 81 -77.6998 82 -79.4145 83 -79.4145 84 -79.5022 85 -79.5022 86 -78.5724 87 -42.8653 88 -41.8537 89 -42.5097 90 -43.9061 91 -41.6384 92 -41.6384 93 -42.1586 94 -42.1586 95 -40.8351 96 -40.8351 97 -40.8997 98 -40.8997 99 -41.8812 100 -41.8812 101 -41.5828 102 -41.5828 103 -42.1355 104 -42.1355 105 -41.5116 106 -41.5116 107 -42.0838 108 -42.6142 109 -42.4822 110 -44.0071 111 -40.9071 112 -40.7764 113 -41.9276 114 -41.9276 115 -42.6702 116 -42.6702 117 -41.6409 118 -41.6409 119 -41.4413 120 -41.4413 121 -42.4325 122 -42.4325 123 -42.9799 124 -42.9799 125 -42.8737 126 -42.8737 127 -42.4098 128 -42.4098 129 -42.4324 130 -42.3855 E-fermi : -3.1935 XC(G=0): -4.2302 alpha+bet : -3.3226 Fermi energy: -3.1934667026 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.0467 2.00000 53 -22.0462 2.00000 54 -22.0162 2.00000 55 -22.0138 2.00000 56 -21.9969 2.00000 57 -21.9960 2.00000 58 -21.9185 2.00000 59 -21.9094 2.00000 60 -21.6844 2.00000 61 -21.6773 2.00000 62 -21.4906 2.00000 63 -17.7562 2.00000 64 -17.1132 2.00000 65 -16.7801 2.00000 66 -16.5245 2.00000 67 -16.4324 2.00000 68 -16.3604 2.00000 69 -16.2808 2.00000 70 -16.1144 2.00000 71 -15.6749 2.00000 72 -15.6124 2.00000 73 -15.5922 2.00000 74 -15.1109 2.00000 75 -15.1066 2.00000 76 -15.0900 2.00000 77 -15.0805 2.00000 78 -15.0717 2.00000 79 -15.0709 2.00000 80 -15.0498 2.00000 81 -15.0286 2.00000 82 -15.0160 2.00000 83 -14.9440 2.00000 84 -14.9428 2.00000 85 -14.8705 2.00000 86 -14.8677 2.00000 87 -14.7785 2.00000 88 -14.7768 2.00000 89 -14.6366 2.00000 90 -14.6191 2.00000 91 -14.6036 2.00000 92 -14.2214 2.00000 93 -14.1756 2.00000 94 -14.1617 2.00000 95 -13.2727 2.00000 96 -13.0646 2.00000 97 -13.0123 2.00000 98 -12.8133 2.00000 99 -12.4128 2.00000 100 -12.4059 2.00000 101 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2.00000 200 -6.3882 2.00000 201 -6.2979 2.00000 202 -6.2864 2.00000 203 -6.2812 2.00000 204 -6.2667 2.00000 205 -6.2218 2.00000 206 -6.1870 2.00000 207 -6.1196 2.00000 208 -6.0727 2.00000 209 -6.0588 2.00000 210 -6.0577 2.00000 211 -6.0100 2.00000 212 -5.9864 2.00000 213 -5.9535 2.00000 214 -5.9501 2.00000 215 -5.8379 2.00000 216 -5.8033 2.00000 217 -5.7894 2.00000 218 -5.7505 2.00000 219 -5.7376 2.00000 220 -5.6741 2.00000 221 -5.6738 2.00000 222 -5.6709 2.00000 223 -5.6066 2.00000 224 -5.5714 2.00000 225 -5.5434 2.00000 226 -5.5140 2.00000 227 -5.4873 2.00000 228 -5.4267 2.00000 229 -5.3710 2.00000 230 -5.3479 2.00000 231 -5.3452 2.00000 232 -5.3326 2.00000 233 -5.2583 2.00000 234 -5.1680 2.00000 235 -5.1664 2.00000 236 -5.1298 2.00000 237 -5.1107 2.00000 238 -5.0746 2.00000 239 -5.0402 2.00000 240 -5.0359 2.00000 241 -5.0246 2.00000 242 -4.9918 2.00000 243 -4.8931 2.00000 244 -4.8842 2.00000 245 -4.8300 2.00000 246 -4.8087 2.00000 247 -4.7764 2.00000 248 -4.7558 2.00000 249 -4.7376 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0.00000 301 3.1433 0.00000 302 3.1613 0.00000 303 3.1789 0.00000 304 3.2653 0.00000 305 3.3152 0.00000 306 3.3434 0.00000 307 3.3962 0.00000 308 3.4396 0.00000 309 3.4467 0.00000 310 3.5252 0.00000 311 3.5440 0.00000 312 3.5524 0.00000 313 3.6157 0.00000 314 3.6478 0.00000 315 3.6768 0.00000 316 3.7215 0.00000 317 3.7230 0.00000 318 3.7493 0.00000 319 3.7943 0.00000 320 3.8041 0.00000 321 3.8796 0.00000 322 3.8852 0.00000 323 3.9280 0.00000 324 3.9393 0.00000 325 3.9738 0.00000 326 4.0454 0.00000 327 4.0632 0.00000 328 4.0803 0.00000 329 4.0823 0.00000 330 4.1071 0.00000 331 4.1311 0.00000 332 4.1427 0.00000 333 4.1856 0.00000 334 4.2082 0.00000 335 4.2874 0.00000 336 4.2898 0.00000 337 4.3129 0.00000 338 4.3159 0.00000 339 4.3306 0.00000 340 4.3413 0.00000 341 4.3610 0.00000 342 4.3885 0.00000 343 4.4415 0.00000 344 4.4701 0.00000 345 4.4730 0.00000 346 4.4853 0.00000 347 4.5319 0.00000 348 4.5899 0.00000 349 4.5951 0.00000 350 4.6330 0.00000 351 4.6532 0.00000 352 4.6634 0.00000 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-22.4283 2.00000 49 -22.4039 2.00000 50 -22.4032 2.00000 51 -22.3603 2.00000 52 -22.0462 2.00000 53 -22.0456 2.00000 54 -22.0169 2.00000 55 -22.0148 2.00000 56 -21.9948 2.00000 57 -21.9933 2.00000 58 -21.9184 2.00000 59 -21.9093 2.00000 60 -21.6855 2.00000 61 -21.6789 2.00000 62 -21.4909 2.00000 63 -17.7563 2.00000 64 -17.1132 2.00000 65 -16.7862 2.00000 66 -16.5158 2.00000 67 -16.4320 2.00000 68 -16.3604 2.00000 69 -16.2812 2.00000 70 -16.1143 2.00000 71 -15.6749 2.00000 72 -15.6123 2.00000 73 -15.5922 2.00000 74 -15.1111 2.00000 75 -15.1054 2.00000 76 -15.0875 2.00000 77 -15.0816 2.00000 78 -15.0754 2.00000 79 -15.0702 2.00000 80 -15.0496 2.00000 81 -15.0335 2.00000 82 -15.0156 2.00000 83 -14.9465 2.00000 84 -14.9379 2.00000 85 -14.8716 2.00000 86 -14.8673 2.00000 87 -14.7798 2.00000 88 -14.7736 2.00000 89 -14.6375 2.00000 90 -14.6191 2.00000 91 -14.6040 2.00000 92 -14.2210 2.00000 93 -14.1757 2.00000 94 -14.1625 2.00000 95 -13.2541 2.00000 96 -13.0348 2.00000 97 -13.0332 2.00000 98 -12.8480 2.00000 99 -12.4129 2.00000 100 -12.4073 2.00000 101 -12.2185 2.00000 102 -12.1977 2.00000 103 -12.0781 2.00000 104 -12.0342 2.00000 105 -11.8581 2.00000 106 -11.7362 2.00000 107 -11.6905 2.00000 108 -11.6584 2.00000 109 -11.6212 2.00000 110 -11.6038 2.00000 111 -11.5753 2.00000 112 -11.4792 2.00000 113 -11.2591 2.00000 114 -11.1992 2.00000 115 -11.1385 2.00000 116 -11.1005 2.00000 117 -11.0438 2.00000 118 -11.0143 2.00000 119 -10.9862 2.00000 120 -10.9515 2.00000 121 -10.7938 2.00000 122 -10.7425 2.00000 123 -10.6260 2.00000 124 -10.5901 2.00000 125 -10.4464 2.00000 126 -10.3582 2.00000 127 -10.2803 2.00000 128 -10.2453 2.00000 129 -10.0598 2.00000 130 -10.0571 2.00000 131 -9.9362 2.00000 132 -9.9264 2.00000 133 -9.8976 2.00000 134 -9.8914 2.00000 135 -9.8259 2.00000 136 -9.8120 2.00000 137 -9.7666 2.00000 138 -9.7429 2.00000 139 -9.7303 2.00000 140 -9.6608 2.00000 141 -9.6046 2.00000 142 -9.6032 2.00000 143 -9.5854 2.00000 144 -9.5607 2.00000 145 -9.5295 2.00000 146 -9.3201 2.00000 147 -9.2060 2.00000 148 -9.1910 2.00000 149 -9.1040 2.00000 150 -9.0378 2.00000 151 -9.0056 2.00000 152 -8.9228 2.00000 153 -8.9170 2.00000 154 -8.8965 2.00000 155 -8.8796 2.00000 156 -8.8220 2.00000 157 -8.8199 2.00000 158 -8.7070 2.00000 159 -8.6558 2.00000 160 -8.4815 2.00000 161 -8.4506 2.00000 162 -8.4162 2.00000 163 -8.1179 2.00000 164 -8.0197 2.00000 165 -7.9882 2.00000 166 -7.7234 2.00000 167 -7.5977 2.00000 168 -7.5976 2.00000 169 -7.5215 2.00000 170 -7.5010 2.00000 171 -7.5008 2.00000 172 -7.3466 2.00000 173 -7.2715 2.00000 174 -7.2632 2.00000 175 -7.1798 2.00000 176 -7.1759 2.00000 177 -7.1569 2.00000 178 -7.1305 2.00000 179 -7.0991 2.00000 180 -7.0880 2.00000 181 -7.0035 2.00000 182 -6.9248 2.00000 183 -6.9035 2.00000 184 -6.8660 2.00000 185 -6.8296 2.00000 186 -6.7658 2.00000 187 -6.7610 2.00000 188 -6.7459 2.00000 189 -6.7149 2.00000 190 -6.7129 2.00000 191 -6.7052 2.00000 192 -6.6099 2.00000 193 -6.5217 2.00000 194 -6.5143 2.00000 195 -6.5109 2.00000 196 -6.4932 2.00000 197 -6.4813 2.00000 198 -6.4106 2.00000 199 -6.4078 2.00000 200 -6.3989 2.00000 201 -6.3087 2.00000 202 -6.2987 2.00000 203 -6.2837 2.00000 204 -6.2528 2.00000 205 -6.2259 2.00000 206 -6.1756 2.00000 207 -6.1013 2.00000 208 -6.0533 2.00000 209 -6.0469 2.00000 210 -6.0215 2.00000 211 -6.0082 2.00000 212 -5.9774 2.00000 213 -5.9519 2.00000 214 -5.9410 2.00000 215 -5.8899 2.00000 216 -5.8360 2.00000 217 -5.8024 2.00000 218 -5.7436 2.00000 219 -5.7253 2.00000 220 -5.6830 2.00000 221 -5.6753 2.00000 222 -5.6652 2.00000 223 -5.6545 2.00000 224 -5.6014 2.00000 225 -5.5635 2.00000 226 -5.5365 2.00000 227 -5.4684 2.00000 228 -5.4152 2.00000 229 -5.3591 2.00000 230 -5.3455 2.00000 231 -5.3375 2.00000 232 -5.3285 2.00000 233 -5.2617 2.00000 234 -5.1701 2.00000 235 -5.1639 2.00000 236 -5.1190 2.00000 237 -5.1100 2.00000 238 -5.0599 2.00000 239 -5.0348 2.00000 240 -5.0277 2.00000 241 -5.0218 2.00000 242 -5.0035 2.00000 243 -4.8836 2.00000 244 -4.8820 2.00000 245 -4.8282 2.00000 246 -4.8016 2.00000 247 -4.7893 2.00000 248 -4.7465 2.00000 249 -4.7240 2.00000 250 -4.7166 2.00000 251 -4.7077 2.00000 252 -4.6761 2.00000 253 -4.6162 2.00000 254 -4.5935 2.00000 255 -4.5923 2.00000 256 -4.4651 2.00000 257 -4.4508 2.00000 258 -4.4415 2.00000 259 -4.4142 2.00000 260 -4.3421 2.00000 261 -4.2998 2.00000 262 -4.2752 2.00000 263 -4.2432 2.00000 264 -4.2100 2.00000 265 -4.1962 2.00000 266 -4.1638 2.00000 267 -4.1602 2.00000 268 -4.1332 2.00000 269 -4.1291 2.00000 270 -4.1040 2.00000 271 -4.1000 2.00000 272 -4.0245 2.00000 273 -3.9739 2.00000 274 -3.9501 2.00000 275 -3.8175 2.00000 276 -3.8076 2.00000 277 -3.6784 2.00000 278 -3.6567 2.00000 279 -3.6085 2.00000 280 -3.4842 2.00000 281 0.8660 0.00000 282 0.9566 0.00000 283 1.3904 0.00000 284 1.4491 0.00000 285 1.7527 0.00000 286 1.8195 0.00000 287 1.8650 0.00000 288 1.9091 0.00000 289 2.1793 0.00000 290 2.2224 0.00000 291 2.3198 0.00000 292 2.3848 0.00000 293 2.6081 0.00000 294 2.6645 0.00000 295 2.7078 0.00000 296 2.8255 0.00000 297 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0.00001 -104.86467 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55373 -9.35376 -8.11649 0.00000 -0.00000 0.25093 ------------------------------------------------------------------------------------- Total -3.23864 4.47408 -1.80440 0.00000 0.00000 -0.86587 in kB -1.46340 2.02165 -0.81533 0.00000 0.00000 -0.39125 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 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----------------------------------------------------------------------------------- 8.12803 8.02780 3.72515 0.006771 0.000000 0.005908 4.55210 8.02780 6.46265 -0.009529 0.000000 -0.011459 5.44333 13.33327 6.34005 0.004876 0.000141 -0.003092 5.44333 2.72233 6.34005 0.004876 -0.000141 -0.003092 1.46833 0.00000 8.18201 0.005346 0.000000 0.003649 3.02090 0.00000 3.28996 -0.001336 0.000000 -0.002275 3.13660 4.75945 4.48613 0.007552 -0.006639 0.008597 3.13660 11.29615 4.48613 0.007552 0.006639 0.008597 8.88294 11.91276 5.26622 -0.002970 0.007612 0.003144 8.88294 4.14284 5.26622 -0.002970 -0.007612 0.003144 2.02429 3.48060 1.48021 -0.012834 0.006855 -0.011629 2.02429 12.57500 1.48021 -0.012834 -0.006855 -0.011629 1.34374 8.02780 1.32708 -0.039978 0.000000 0.015025 6.04391 0.00000 1.41670 0.018600 0.000000 0.006346 6.54970 11.82513 9.28524 -0.065713 0.003692 0.006036 6.54970 4.23047 9.28524 -0.065713 -0.003692 0.006036 8.44039 13.18544 8.12979 0.007189 0.015898 -0.005473 8.44039 2.87016 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-0.002037 1.74181 2.25644 3.99210 -0.003000 -0.000871 0.000300 1.74181 13.79916 3.99210 -0.003000 0.000871 0.000300 0.40379 2.39691 3.11892 0.015253 -0.003739 0.006088 0.40379 13.65869 3.11892 0.015253 0.003739 0.006088 4.38508 5.59626 0.66459 0.014549 0.002026 0.002638 4.38508 10.45934 0.66459 0.014549 -0.002026 0.002638 5.19438 6.67886 1.33367 0.002140 -0.007307 -0.011310 5.19438 9.37674 1.33367 0.002140 0.007307 -0.011310 1.72590 1.48357 -0.06659 -0.011937 0.006039 -0.004144 1.72590 14.57203 -0.06659 -0.011937 -0.006039 -0.004144 3.25399 1.88536 0.11352 -0.002203 0.010536 -0.008487 3.25399 14.17024 0.11352 -0.002203 -0.010536 -0.008487 8.00780 1.85915 4.03192 -0.000325 -0.007083 -0.006975 8.00780 14.19645 4.03192 -0.000325 0.007083 -0.006975 7.72445 3.05509 3.06973 -0.005223 -0.004885 -0.010532 7.72445 13.00051 3.06973 -0.005223 0.004885 -0.010532 5.47684 0.00000 5.15522 0.004702 0.000000 -0.003807 4.11440 0.00000 5.94803 -0.022182 0.000000 0.000659 ----------------------------------------------------------------------------------- total drift: -0.209714 0.000000 -0.064966 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5569592854 eV energy without entropy= -677.5569592854 energy(sigma->0) = -677.55695929 d Force = 0.9913213E-03[ 0.823E-03, 0.116E-02] d Energy = 0.1048534E-02-0.572E-04 d Force = 0.3489805E+01[ 0.349E+01, 0.349E+01] d Ewald = 0.3489805E+01-0.575E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001049 1 .order -0.000991 -0.001160 -0.000823 (g-gl).g = 0.338E-02 g.g = 0.643E-02 gl.gl = 0.141E-01 g(Force) = 0.643E-02 g(Stress)= 0.000E+00 ortho = 0.769E-03 gamma = 0.24023 trial = 0.17536 opt step = 0.60329 (harmonic = 0.60329) maximal distance =0.00406973 next E = -677.557906 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4174815E-03 (-0.3760908E-01) number of electron 560.0000043 magnetization augmentation part 34.7550938 magnetization free energy = -0.668466643001E+03 energy without entropy= -0.668466643001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8277233E-03 (-0.1060281E-02) number of electron 560.0000043 magnetization augmentation part 34.7549303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 1.1413 free energy = -0.668467470724E+03 energy without entropy= -0.668467470724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1082641E-03 (-0.3991203E-04) number of electron 560.0000043 magnetization augmentation part 34.7547470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 0.9965 1.7418 free energy = -0.668467362460E+03 energy without entropy= -0.668467362460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 390( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1681352E-04 (-0.1592894E-04) number of electron 560.0000043 magnetization augmentation part 34.7547470 magnetization free energy = -0.668467345646E+03 energy without entropy= -0.668467345646E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8539 2 -38.3948 3 -38.8091 4 -38.8091 5 -37.9307 6 -39.4072 7 -38.5903 8 -38.5903 9 -43.2050 10 -43.2050 11 -43.6306 12 -43.6306 13 -43.7938 14 -43.8718 15 -43.3404 16 -43.3404 17 -98.1074 18 -98.1074 19 -97.8042 20 -97.8042 21 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-0.06677 -0.002616 0.016668 -0.003962 1.72552 14.57197 -0.06677 -0.002616 -0.016668 -0.003962 3.25329 1.88570 0.11277 0.030892 -0.002717 -0.000339 3.25329 14.16990 0.11277 0.030892 0.002717 -0.000339 8.00780 1.85894 4.03155 0.003252 -0.001737 -0.007068 8.00780 14.19666 4.03155 0.003252 0.001737 -0.007068 7.72422 3.05514 3.06931 0.016218 -0.011447 0.011540 7.72422 13.00046 3.06931 0.016218 0.011447 0.011540 5.47732 0.00000 5.15527 -0.002343 0.000000 0.007771 4.11395 0.00000 5.94844 0.017667 0.000000 0.002926 ----------------------------------------------------------------------------------- total drift: -0.265554 0.000000 -0.049836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5575678301 eV energy without entropy= -677.5575678301 energy(sigma->0) = -677.55756783 d Force = 0.5804216E-03[-0.847E-03, 0.201E-02] d Energy = 0.6085447E-03-0.281E-04 d Force = 0.8510465E+01[ 0.851E+01, 0.851E+01] d Ewald = 0.8510463E+01 0.226E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1322986E-03 (-0.3323899E-02) number of electron 560.0000042 magnetization augmentation part 34.7539720 magnetization free energy = -0.668467230161E+03 energy without entropy= -0.668467230161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 391( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7847253E-04 (-0.9083756E-04) number of electron 560.0000042 magnetization augmentation part 34.7539720 magnetization free energy = -0.668467308634E+03 energy without entropy= -0.668467308634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8545 2 -38.3952 3 -38.8090 4 -38.8090 5 -37.9298 6 -39.4062 7 -38.5908 8 -38.5908 9 -43.2053 10 -43.2053 11 -43.6306 12 -43.6306 13 -43.7944 14 -43.8708 15 -43.3398 16 -43.3398 17 -98.1073 18 -98.1073 19 -97.8039 20 -97.8039 21 -99.0795 22 -99.0795 23 -98.7235 24 -98.7235 25 -97.1496 26 -96.8841 27 -96.6795 28 -96.6795 29 -98.1088 30 -97.4522 31 -96.4965 32 -96.4965 33 -77.8277 34 -77.8277 35 -77.7098 36 -77.7098 37 -77.7547 38 -77.7547 39 -77.4987 40 -77.4987 41 -77.2944 42 -77.2944 43 -77.2940 44 -77.2940 45 -77.9473 46 -77.9473 47 -77.3622 48 -77.3622 49 -78.9492 50 -79.8446 51 -78.7593 52 -78.7593 53 -77.0161 54 -77.0161 55 -78.6101 56 -78.6101 57 -78.7358 58 -78.7358 59 -78.9965 60 -78.5441 61 -78.5441 62 -78.4849 63 -78.4849 64 -78.6102 65 -78.6102 66 -78.8236 67 -78.8236 68 -78.6474 69 -78.6474 70 -78.1445 71 -78.1445 72 -78.7515 73 -78.7515 74 -78.1230 75 -78.1230 76 -79.9385 77 -76.8129 78 -79.2307 79 -79.2307 80 -77.7034 81 -77.7034 82 -79.4113 83 -79.4113 84 -79.5063 85 -79.5063 86 -78.5697 87 -42.8725 88 -41.8680 89 -42.5010 90 -43.8944 91 -41.6375 92 -41.6375 93 -42.1622 94 -42.1622 95 -40.8382 96 -40.8382 97 -40.9023 98 -40.9023 99 -41.8888 100 -41.8888 101 -41.5744 102 -41.5744 103 -42.1426 104 -42.1426 105 -41.5110 106 -41.5110 107 -42.0757 108 -42.6082 109 -42.4875 110 -44.0061 111 -40.9076 112 -40.7773 113 -41.9360 114 -41.9360 115 -42.6788 116 -42.6788 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0.810E+01 0.000E+00 0.603E+00 -.841E-03 0.101E-12 -.156E-04 ----------------------------------------------------------------------------------------------- -.154E+02 0.825E-10 0.613E+02 0.526E-12 -.357E-12 0.163E-12 0.150E+02 0.000E+00 -.613E+02 0.147E+00 -.296E-12 -.291E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12832 8.02780 3.72543 0.007833 0.000000 0.008667 4.55182 8.02780 6.46295 -0.009148 0.000000 -0.009562 5.44376 13.33320 6.33959 0.003734 0.001089 -0.003413 5.44376 2.72240 6.33959 0.003734 -0.001089 -0.003413 1.46821 0.00000 8.18176 0.005534 0.000000 0.003572 3.02100 0.00000 3.28988 0.001289 0.000000 -0.005105 3.13675 4.75935 4.48597 0.006925 -0.006958 0.008242 3.13675 11.29625 4.48597 0.006925 0.006958 0.008242 8.88282 11.91273 5.26603 -0.001362 0.006704 0.005948 8.88282 4.14287 5.26603 -0.001362 -0.006704 0.005948 2.02423 3.48078 1.47977 -0.012042 0.003705 -0.008678 2.02423 12.57482 1.47977 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-0.003464 -0.007063 8.00780 14.19660 4.03166 0.001991 0.003464 -0.007063 7.72429 3.05512 3.06944 0.010250 -0.009924 0.005739 7.72429 13.00048 3.06944 0.010250 0.009924 0.005739 5.47718 0.00000 5.15526 -0.000555 0.000000 0.004648 4.11408 0.00000 5.94832 0.006300 0.000000 0.002422 ----------------------------------------------------------------------------------- total drift: -0.228461 0.000000 -0.059381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5576882576 eV energy without entropy= -677.5576882576 energy(sigma->0) = -677.55768826 d Force = 0.1177480E-03[-0.157E-04, 0.251E-03] d Energy = 0.1204275E-03-0.268E-05 d Force =-0.2523968E+01[-0.252E+01,-0.252E+01] d Ewald =-0.2523968E+01-0.523E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1049445E-02 (-0.1001433E-01) number of electron 560.0000043 magnetization augmentation part 34.7548710 magnetization free energy = -0.668468279606E+03 energy without entropy= -0.668468279606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2146594E-03 (-0.2610878E-03) number of electron 560.0000043 magnetization augmentation part 34.7546593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8506 0.8506 free energy = -0.668468494266E+03 energy without entropy= -0.668468494266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 392( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1467191E-04 (-0.5988336E-05) number of electron 560.0000043 magnetization augmentation part 34.7546593 magnetization free energy = -0.668468479594E+03 energy without entropy= -0.668468479594E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.000540 5.19568 6.67899 1.33351 0.004335 -0.004660 -0.009738 5.19568 9.37661 1.33351 0.004335 0.004660 -0.009738 1.72544 1.48374 -0.06682 -0.006001 0.012996 -0.004139 1.72544 14.57186 -0.06682 -0.006001 -0.012996 -0.004139 3.25338 1.88574 0.11267 0.015610 0.003615 -0.003864 3.25338 14.16986 0.11267 0.015610 -0.003615 -0.003864 8.00782 1.85889 4.03145 0.003048 -0.000767 -0.007312 8.00782 14.19671 4.03145 0.003048 0.000767 -0.007312 7.72427 3.05506 3.06931 0.009988 -0.009247 0.005311 7.72427 13.00054 3.06931 0.009988 0.009247 0.005311 5.47738 0.00000 5.15532 -0.003205 0.000000 0.006600 4.11395 0.00000 5.94851 0.012404 0.000000 0.001062 ----------------------------------------------------------------------------------- total drift: -0.234345 0.000000 -0.017828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5585183950 eV energy without entropy= -677.5585183950 energy(sigma->0) = -677.55851840 d Force = 0.8605157E-03[ 0.754E-03, 0.967E-03] d Energy = 0.8301374E-03 0.304E-04 d Force = 0.4981326E+01[ 0.498E+01, 0.498E+01] d Ewald = 0.4981324E+01 0.202E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000830 1 .order -0.000861 -0.000967 -0.000754 (g-gl).g = 0.684E-02 g.g = 0.567E-02 gl.gl = 0.643E-02 g(Force) = 0.567E-02 g(Stress)= 0.000E+00 ortho = 0.124E-03 gamma = 1.06459 trial = 0.16679 opt step = 0.66715 (harmonic = 0.75684) maximal distance =0.00400537 next E = -677.559882 (d E = -0.00219) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5490424E-03 (-0.8907352E-01) number of electron 560.0000045 magnetization augmentation part 34.7569998 magnetization free energy = -0.668469043308E+03 energy without entropy= -0.668469043308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1735343E-02 (-0.2176954E-02) number of electron 560.0000045 magnetization augmentation part 34.7563936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8804 0.8804 free energy = -0.668470778651E+03 energy without entropy= -0.668470778651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1347494E-03 (-0.6019331E-04) number of electron 560.0000045 magnetization augmentation part 34.7562042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 0.9540 1.6110 free energy = -0.668470643902E+03 energy without entropy= -0.668470643902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 393( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2775365E-04 (-0.5120991E-04) number of electron 560.0000045 magnetization augmentation part 34.7562042 magnetization free energy = -0.668470616148E+03 energy without entropy= -0.668470616148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8559 2 -38.3938 3 -38.8107 4 -38.8107 5 -37.9310 6 -39.4085 7 -38.5908 8 -38.5908 9 -43.1999 10 -43.1999 11 -43.6294 12 -43.6294 13 -43.7875 14 -43.8736 15 -43.3393 16 -43.3393 17 -98.1039 18 -98.1039 19 -97.8050 20 -97.8050 21 -99.0816 22 -99.0816 23 -98.7229 24 -98.7229 25 -97.1521 26 -96.8822 27 -96.6797 28 -96.6797 29 -98.1115 30 -97.4474 31 -96.4934 32 -96.4934 33 -77.8374 34 -77.8374 35 -77.7006 36 -77.7006 37 -77.7510 38 -77.7510 39 -77.5045 40 -77.5045 41 -77.3004 42 -77.3004 43 -77.2956 44 -77.2956 45 -77.9389 46 -77.9389 47 -77.3586 48 -77.3586 49 -78.9559 50 -79.8293 51 -78.7565 52 -78.7565 53 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0.000E+00 -.613E+02 -.418E-01 0.720E-11 0.178E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12926 8.02780 3.72638 0.004003 0.000000 0.009380 4.55085 8.02780 6.46335 -0.005166 0.000000 -0.006619 5.44489 13.33307 6.33838 0.004415 0.000834 -0.002683 5.44489 2.72253 6.33838 0.004415 -0.000834 -0.002683 1.46812 0.00000 8.18130 0.007575 0.000000 0.000937 3.02129 0.00000 3.28953 -0.000283 0.000000 -0.006058 3.13733 4.75891 4.48588 0.003614 -0.003510 0.005092 3.13733 11.29669 4.48588 0.003614 0.003510 0.005092 8.88251 11.91290 5.26577 0.001172 0.007958 0.007780 8.88251 4.14270 5.26577 0.001172 -0.007958 0.007780 2.02371 3.48133 1.47846 -0.006886 0.011716 0.000944 2.02371 12.57427 1.47846 -0.006886 -0.011716 0.000944 1.34212 8.02780 1.32860 0.045278 0.000000 -0.011119 6.04427 0.00000 1.41584 0.011131 0.000000 -0.004458 6.54479 11.82737 9.28752 0.036467 0.014988 -0.006942 6.54479 4.22823 9.28752 0.036467 -0.014988 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0.014187 4.11354 0.00000 5.94909 0.032567 0.000000 -0.001939 ----------------------------------------------------------------------------------- total drift: -0.264534 0.000000 0.001577 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5596309772 eV energy without entropy= -677.5596309772 energy(sigma->0) = -677.55963098 d Force = 0.9013300E-03[-0.459E-03, 0.226E-02] d Energy = 0.1112582E-02-0.211E-03 d Force = 0.1494701E+02[ 0.149E+02, 0.149E+02] d Ewald = 0.1494701E+02-0.124E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1222534E-02 (-0.2859826E-01) number of electron 560.0000046 magnetization augmentation part 34.7553662 magnetization free energy = -0.668471866436E+03 energy without entropy= -0.668471866436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6264627E-03 (-0.7727807E-03) number of electron 560.0000046 magnetization augmentation part 34.7557511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0379 1.0379 free energy = -0.668472492899E+03 energy without entropy= -0.668472492899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 394( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4971708E-04 (-0.1984875E-04) number of electron 560.0000046 magnetization augmentation part 34.7557511 magnetization free energy = -0.668472443182E+03 energy without entropy= -0.668472443182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8568 2 -38.3939 3 -38.8112 4 -38.8112 5 -37.9305 6 -39.4097 7 -38.5902 8 -38.5902 9 -43.1992 10 -43.1992 11 -43.6269 12 -43.6269 13 -43.7866 14 -43.8785 15 -43.3405 16 -43.3405 17 -98.1030 18 -98.1030 19 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-0.06733 -0.011583 0.005074 -0.002764 1.72445 14.57113 -0.06733 -0.011583 -0.005074 -0.002764 3.25284 1.88654 0.11112 -0.013241 0.015369 -0.009117 3.25284 14.16906 0.11112 -0.013241 -0.015369 -0.009117 8.00798 1.85851 4.03040 0.002213 -0.000038 -0.004830 8.00798 14.19709 4.03040 0.002213 0.000038 -0.004830 7.72434 3.05469 3.06883 -0.000498 -0.003473 -0.005124 7.72434 13.00091 3.06883 -0.000498 0.003473 -0.005124 5.47810 0.00000 5.15576 -0.011858 0.000000 0.007390 4.11377 0.00000 5.94934 0.004129 0.000000 -0.008193 ----------------------------------------------------------------------------------- total drift: -0.263821 0.000000 -0.061806 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5609047522 eV energy without entropy= -677.5609047522 energy(sigma->0) = -677.56090475 d Force = 0.1177831E-02[ 0.762E-03, 0.159E-02] d Energy = 0.1273775E-02-0.959E-04 d Force = 0.1043576E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1043576E+02-0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001274 1 .order -0.001178 -0.001593 -0.000762 (g-gl).g = 0.510E-02 g.g = 0.680E-02 gl.gl = 0.567E-02 g(Force) = 0.680E-02 g(Stress)= 0.000E+00 ortho =-0.918E-03 gamma = 0.90022 trial = 0.26686 opt step = 0.51172 (harmonic = 0.51172) maximal distance =0.00374305 next E = -677.561159 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2872822E-03 (-0.2365723E-01) number of electron 560.0000045 magnetization augmentation part 34.7544595 magnetization free energy = -0.668472780181E+03 energy without entropy= -0.668472780181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4627607E-03 (-0.5934052E-03) number of electron 560.0000045 magnetization augmentation part 34.7548065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1031 1.1031 free energy = -0.668473242942E+03 energy without entropy= -0.668473242942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 395( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3938174E-04 (-0.1592134E-04) number of electron 560.0000045 magnetization augmentation part 34.7548065 magnetization free energy = -0.668473203560E+03 energy without entropy= -0.668473203560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8586 2 -38.3949 3 -38.8113 4 -38.8113 5 -37.9288 6 -39.4112 7 -38.5894 8 -38.5894 9 -43.1992 10 -43.1992 11 -43.6234 12 -43.6234 13 -43.7867 14 -43.8862 15 -43.3420 16 -43.3420 17 -98.1025 18 -98.1025 19 -97.8062 20 -97.8062 21 -99.0805 22 -99.0805 23 -98.7221 24 -98.7221 25 -97.1539 26 -96.8876 27 -96.6806 28 -96.6806 29 -98.1123 30 -97.4501 31 -96.4917 32 -96.4917 33 -77.8496 34 -77.8496 35 -77.7052 36 -77.7052 37 -77.7476 38 -77.7476 39 -77.5018 40 -77.5018 41 -77.2918 42 -77.2918 43 -77.2884 44 -77.2884 45 -77.9331 46 -77.9331 47 -77.3636 48 -77.3636 49 -78.9597 50 -79.8251 51 -78.7558 52 -78.7558 53 -77.0196 54 -77.0196 55 -78.6173 56 -78.6173 57 -78.7358 58 -78.7358 59 -78.9803 60 -78.5331 61 -78.5331 62 -78.4835 63 -78.4835 64 -78.5978 65 -78.5978 66 -78.8308 67 -78.8308 68 -78.6776 69 -78.6776 70 -78.1207 71 -78.1207 72 -78.7551 73 -78.7551 74 -78.1181 75 -78.1181 76 -79.9402 77 -76.8153 78 -79.2292 79 -79.2292 80 -77.6989 81 -77.6989 82 -79.4151 83 -79.4151 84 -79.5013 85 -79.5013 86 -78.5675 87 -42.8727 88 -41.8504 89 -42.4892 90 -43.8757 91 -41.6377 92 -41.6377 93 -42.1510 94 -42.1510 95 -40.8406 96 -40.8406 97 -40.8953 98 -40.8953 99 -41.8707 100 -41.8707 101 -41.5972 102 -41.5972 103 -42.1341 104 -42.1341 105 -41.5210 106 -41.5210 107 -42.0609 108 -42.5944 109 -42.4914 110 -44.0090 111 -40.9054 112 -40.7736 113 -41.9278 114 -41.9278 115 -42.6733 116 -42.6733 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283 1.1489 0.00000 284 1.5393 0.00000 285 1.5717 0.00000 286 1.7687 0.00000 287 1.9515 0.00000 288 2.0813 0.00000 289 2.2501 0.00000 290 2.4014 0.00000 291 2.4023 0.00000 292 2.5738 0.00000 293 2.6886 0.00000 294 2.7537 0.00000 295 2.8512 0.00000 296 2.9604 0.00000 297 3.0159 0.00000 298 3.0722 0.00000 299 3.1216 0.00000 300 3.1402 0.00000 301 3.1409 0.00000 302 3.1611 0.00000 303 3.1808 0.00000 304 3.2613 0.00000 305 3.3180 0.00000 306 3.3428 0.00000 307 3.4063 0.00000 308 3.4420 0.00000 309 3.4461 0.00000 310 3.5245 0.00000 311 3.5542 0.00000 312 3.5580 0.00000 313 3.6169 0.00000 314 3.6505 0.00000 315 3.6783 0.00000 316 3.7214 0.00000 317 3.7246 0.00000 318 3.7418 0.00000 319 3.7976 0.00000 320 3.8128 0.00000 321 3.8837 0.00000 322 3.8879 0.00000 323 3.9303 0.00000 324 3.9383 0.00000 325 3.9767 0.00000 326 4.0477 0.00000 327 4.0551 0.00000 328 4.0783 0.00000 329 4.0901 0.00000 330 4.1120 0.00000 331 4.1332 0.00000 332 4.1459 0.00000 333 4.1866 0.00000 334 4.2133 0.00000 335 4.2870 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-0.002590 0.008393 -0.002206 7.72444 3.05452 3.06874 -0.011129 0.000637 -0.016103 7.72444 13.00108 3.06874 -0.011129 -0.000637 -0.016103 5.47823 0.00000 5.15600 -0.013030 0.000000 0.001238 4.11397 0.00000 5.94958 -0.022747 0.000000 -0.014030 ----------------------------------------------------------------------------------- total drift: -0.212573 0.000000 -0.093567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5611564374 eV energy without entropy= -677.5611564374 energy(sigma->0) = -677.56115644 d Force = 0.2617037E-03[-0.176E-03, 0.700E-03] d Energy = 0.2516852E-03 0.100E-04 d Force = 0.9573918E+01[ 0.957E+01, 0.957E+01] d Ewald = 0.9573919E+01-0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1116417E-02 (-0.3798363E-01) number of electron 560.0000043 magnetization augmentation part 34.7538194 magnetization free energy = -0.668474359359E+03 energy without entropy= -0.668474359359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7381336E-03 (-0.8583194E-03) number of electron 560.0000043 magnetization augmentation part 34.7543886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 0.9541 free energy = -0.668475097493E+03 energy without entropy= -0.668475097493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 396( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4156453E-04 (-0.1775270E-04) number of electron 560.0000043 magnetization augmentation part 34.7543886 magnetization free energy = -0.668475055928E+03 energy without entropy= -0.668475055928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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 3.6777 0.00000 316 3.7216 0.00000 317 3.7242 0.00000 318 3.7430 0.00000 319 3.7984 0.00000 320 3.8118 0.00000 321 3.8827 0.00000 322 3.8872 0.00000 323 3.9297 0.00000 324 3.9361 0.00000 325 3.9763 0.00000 326 4.0466 0.00000 327 4.0572 0.00000 328 4.0776 0.00000 329 4.0892 0.00000 330 4.1112 0.00000 331 4.1318 0.00000 332 4.1462 0.00000 333 4.1854 0.00000 334 4.2135 0.00000 335 4.2860 0.00000 336 4.2883 0.00000 337 4.3116 0.00000 338 4.3142 0.00000 339 4.3346 0.00000 340 4.3446 0.00000 341 4.3645 0.00000 342 4.3977 0.00000 343 4.4397 0.00000 344 4.4642 0.00000 345 4.4743 0.00000 346 4.4891 0.00000 347 4.5337 0.00000 348 4.5937 0.00000 349 4.6018 0.00000 350 4.6390 0.00000 351 4.6553 0.00000 352 4.6648 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.1365 2.00000 2 -31.5827 2.00000 3 -31.5388 2.00000 4 -31.5380 2.00000 5 -31.3458 2.00000 6 -31.3457 2.00000 7 -31.1216 2.00000 8 -30.6545 2.00000 9 -27.5494 2.00000 10 -27.5400 2.00000 11 -27.0773 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-0.008555 0.000394 0.026986 1.39437 13.68567 3.02773 -0.008555 -0.000394 0.026986 4.64773 6.53154 0.53382 0.015655 0.004414 0.010331 4.64773 9.52406 0.53382 0.015655 -0.004414 0.010331 2.35808 2.26325 -0.07627 0.004308 0.011280 -0.002641 2.35808 13.79235 -0.07627 0.004308 -0.011280 -0.002641 8.33415 2.76340 3.80768 0.005987 0.006023 0.007936 8.33415 13.29220 3.80768 0.005987 -0.006023 0.007936 5.08782 0.00000 6.05757 0.017165 0.000000 0.020036 -0.54442 8.02780 10.11580 -0.047604 0.000000 0.003825 -1.46516 8.02780 8.82499 -0.012442 0.000000 0.054822 3.41147 8.02780 -0.11015 0.018506 0.000000 -0.008809 2.28980 8.02780 -1.26038 0.024044 0.000000 0.028656 6.63076 10.53480 4.95006 0.005824 -0.005808 0.004782 6.63076 5.52080 4.95006 0.005824 0.005808 0.004782 7.35351 10.08272 6.28244 0.006090 0.004015 0.002097 7.35351 5.97288 6.28244 0.006090 -0.004015 0.002097 3.51704 13.44199 9.37609 -0.002823 0.008216 -0.001251 3.51704 2.61361 9.37609 -0.002823 -0.008216 -0.001251 1.98781 13.52668 9.37756 0.008611 0.012976 0.002314 1.98781 2.52892 9.37756 0.008611 -0.012976 0.002314 7.07455 9.37516 10.13742 -0.021841 0.030370 0.002772 7.07455 6.68044 10.13742 -0.021841 -0.030370 0.002772 5.51010 9.70947 9.82921 -0.026430 0.002714 0.001771 5.51010 6.34613 9.82921 -0.026430 -0.002714 0.001771 0.91025 9.99039 5.99111 0.003471 0.008229 -0.002047 0.91025 6.06521 5.99111 0.003471 -0.008229 -0.002047 1.32867 11.17174 6.97680 0.003542 0.002711 0.016614 1.32867 4.88386 6.97680 0.003542 -0.002711 0.016614 2.43325 8.02780 3.67342 0.018219 0.000000 0.021342 3.70003 8.02780 2.67374 -0.016748 0.000000 0.006400 8.30268 0.00000 0.06170 -0.017653 0.000000 -0.005576 7.13286 0.00000 -1.04456 -0.002105 0.000000 0.008516 5.81759 0.00000 9.61814 0.002567 0.000000 0.005332 4.36723 0.00000 10.17188 -0.002797 0.000000 0.005517 1.74257 2.25757 3.99163 0.011268 0.001314 -0.015608 1.74257 13.79803 3.99163 0.011268 -0.001314 -0.015608 0.40610 2.39721 3.11955 0.020826 -0.000793 -0.009944 0.40610 13.65839 3.11955 0.020826 0.000793 -0.009944 4.39160 5.59775 0.66499 0.003505 -0.011374 -0.004924 4.39160 10.45785 0.66499 0.003505 0.011374 -0.004924 5.20015 6.67927 1.33286 0.004246 0.003359 -0.014213 5.20015 9.37633 1.33286 0.004246 -0.003359 -0.014213 1.72344 1.48513 -0.06776 -0.006903 0.005350 -0.001267 1.72344 14.57047 -0.06776 -0.006903 -0.005350 -0.001267 3.25208 1.88755 0.10983 -0.003301 0.007888 -0.006566 3.25208 14.16805 0.10983 -0.003301 -0.007888 -0.006566 8.00817 1.85829 4.02955 -0.005930 -0.015649 0.000470 8.00817 14.19731 4.02955 -0.005930 0.015649 0.000470 7.72439 3.05433 3.06839 -0.008766 0.001050 -0.013467 7.72439 13.00127 3.06839 -0.008766 -0.001050 -0.013467 5.47817 0.00000 5.15631 -0.009229 0.000000 -0.010629 4.11387 0.00000 5.94963 -0.024166 0.000000 -0.015119 ----------------------------------------------------------------------------------- total drift: -0.256719 0.000000 -0.133350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5624728378 eV energy without entropy= -677.5624728378 energy(sigma->0) = -677.56247284 d Force = 0.1309199E-02[ 0.104E-02, 0.158E-02] d Energy = 0.1316400E-02-0.720E-05 d Force = 0.1252993E+02[ 0.125E+02, 0.125E+02] d Ewald = 0.1252993E+02-0.476E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001316 1 .order -0.001309 -0.001577 -0.001041 (g-gl).g = 0.619E-02 g.g = 0.565E-02 gl.gl = 0.680E-02 g(Force) = 0.565E-02 g(Stress)= 0.000E+00 ortho =-0.719E-03 gamma = 0.91068 trial = 0.31583 opt step = 0.92878 (harmonic = 0.92878) maximal distance =0.00615768 next E = -677.563476 (d E = -0.00232) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5938600E-03 (-0.1432254E+00) number of electron 560.0000036 magnetization augmentation part 34.7528663 magnetization free energy = -0.668474503633E+03 energy without entropy= -0.668474503633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2789577E-02 (-0.3248075E-02) number of electron 560.0000036 magnetization augmentation part 34.7539909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 0.9597 free energy = -0.668477293209E+03 energy without entropy= -0.668477293209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1694743E-03 (-0.6923110E-04) number of electron 560.0000036 magnetization augmentation part 34.7530676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3416 1.0785 1.6046 free energy = -0.668477123735E+03 energy without entropy= -0.668477123735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 397( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3661409E-04 (-0.5172664E-04) number of electron 560.0000036 magnetization augmentation part 34.7530676 magnetization free energy = -0.668477087121E+03 energy without entropy= -0.668477087121E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8588 2 -38.3991 3 -38.8128 4 -38.8128 5 -37.9274 6 -39.4105 7 -38.5896 8 -38.5896 9 -43.2018 10 -43.2018 11 -43.6187 12 -43.6187 13 -43.7929 14 -43.8863 15 -43.3422 16 -43.3422 17 -98.1049 18 -98.1049 19 -97.8091 20 -97.8091 21 -99.0769 22 -99.0769 23 -98.7183 24 -98.7183 25 -97.1534 26 -96.8899 27 -96.6857 28 -96.6857 29 -98.1147 30 -97.4615 31 -96.4936 32 -96.4936 33 -77.8355 34 -77.8355 35 -77.7097 36 -77.7097 37 -77.7463 38 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120 -41.4392 121 -42.4335 122 -42.4335 123 -42.9942 124 -42.9942 125 -42.8844 126 -42.8844 127 -42.4179 128 -42.4179 129 -42.4400 130 -42.3851 E-fermi : -3.1958 XC(G=0): -4.2303 alpha+bet : -3.3226 Fermi energy: -3.1957863148 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1352 2.00000 2 -31.5820 2.00000 3 -31.5400 2.00000 4 -31.5392 2.00000 5 -31.3463 2.00000 6 -31.3462 2.00000 7 -31.1246 2.00000 8 -30.6543 2.00000 9 -27.5487 2.00000 10 -27.5393 2.00000 11 -27.0744 2.00000 12 -27.0674 2.00000 13 -26.4932 2.00000 14 -26.4930 2.00000 15 -26.1726 2.00000 16 -26.1724 2.00000 17 -24.4385 2.00000 18 -24.3906 2.00000 19 -24.1649 2.00000 20 -24.1607 2.00000 21 -24.0573 2.00000 22 -24.0442 2.00000 23 -23.7211 2.00000 24 -23.7202 2.00000 25 -23.6364 2.00000 26 -23.5902 2.00000 27 -23.5119 2.00000 28 -23.4953 2.00000 29 -23.4265 2.00000 30 -23.3804 2.00000 31 -23.3217 2.00000 32 -23.3118 2.00000 33 -23.2844 2.00000 34 -23.2667 2.00000 35 -23.2649 2.00000 36 -23.1638 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1.5698 0.00000 286 1.7698 0.00000 287 1.9510 0.00000 288 2.0809 0.00000 289 2.2472 0.00000 290 2.3985 0.00000 291 2.4007 0.00000 292 2.5691 0.00000 293 2.6847 0.00000 294 2.7487 0.00000 295 2.8486 0.00000 296 2.9611 0.00000 297 3.0178 0.00000 298 3.0731 0.00000 299 3.1177 0.00000 300 3.1330 0.00000 301 3.1416 0.00000 302 3.1601 0.00000 303 3.1769 0.00000 304 3.2634 0.00000 305 3.3135 0.00000 306 3.3406 0.00000 307 3.4062 0.00000 308 3.4403 0.00000 309 3.4425 0.00000 310 3.5225 0.00000 311 3.5513 0.00000 312 3.5513 0.00000 313 3.6155 0.00000 314 3.6518 0.00000 315 3.6760 0.00000 316 3.7217 0.00000 317 3.7223 0.00000 318 3.7457 0.00000 319 3.7998 0.00000 320 3.8081 0.00000 321 3.8802 0.00000 322 3.8855 0.00000 323 3.9281 0.00000 324 3.9312 0.00000 325 3.9752 0.00000 326 4.0462 0.00000 327 4.0610 0.00000 328 4.0752 0.00000 329 4.0870 0.00000 330 4.1094 0.00000 331 4.1301 0.00000 332 4.1463 0.00000 333 4.1821 0.00000 334 4.2133 0.00000 335 4.2841 0.00000 336 4.2896 0.00000 337 4.3097 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7.72430 3.05395 3.06770 -0.004796 0.001833 -0.008217 7.72430 13.00165 3.06770 -0.004796 -0.001833 -0.008217 5.47807 0.00000 5.15690 -0.002069 0.000000 -0.035567 4.11367 0.00000 5.94975 -0.027434 0.000000 -0.017560 ----------------------------------------------------------------------------------- total drift: -0.207944 0.000000 -0.177896 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5634611924 eV energy without entropy= -677.5634611924 energy(sigma->0) = -677.56346119 d Force = 0.6268704E-03[-0.767E-03, 0.202E-02] d Energy = 0.9883546E-03-0.361E-03 d Force = 0.2432515E+02[ 0.243E+02, 0.243E+02] d Ewald = 0.2432515E+02 0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1046447E-02 (-0.2186983E-01) number of electron 560.0000033 magnetization augmentation part 34.7524187 magnetization free energy = -0.668478170182E+03 energy without entropy= -0.668478170182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4471576E-03 (-0.5202391E-03) number of electron 560.0000033 magnetization augmentation part 34.7528959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 0.9965 free energy = -0.668478617339E+03 energy without entropy= -0.668478617339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 398( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3366357E-04 (-0.1250383E-04) number of electron 560.0000033 magnetization augmentation part 34.7528959 magnetization free energy = -0.668478583676E+03 energy without entropy= -0.668478583676E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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11.26869 8.27393 -0.022517 -0.005873 -0.024093 2.39769 4.78691 8.27393 -0.022517 0.005873 -0.024093 8.47577 13.33229 6.63127 -0.011704 -0.008751 -0.013679 8.47577 2.72331 6.63127 -0.011704 0.008751 -0.013679 4.24180 10.77210 6.73481 -0.015448 -0.000620 0.004200 4.24180 5.28350 6.73481 -0.015448 0.000620 0.004200 -1.48467 8.02780 9.83517 0.044203 0.000000 -0.072347 2.43135 8.02780 -0.30282 -0.054448 0.000000 0.028950 7.23103 10.87260 5.69491 -0.010507 0.019425 -0.006436 7.23103 5.18300 5.69491 -0.010507 -0.019425 -0.006436 2.78435 14.07481 9.52835 0.010185 -0.001153 0.001916 2.78435 1.98079 9.52835 0.010185 0.001153 0.001916 6.37254 10.08723 10.19451 0.008125 0.019312 0.021785 6.37254 5.96837 10.19451 0.008125 -0.019312 0.021785 0.82936 10.97001 6.12338 0.010048 0.011106 0.006185 0.82936 5.08559 6.12338 0.010048 -0.011106 0.006185 2.72470 8.02780 2.71458 0.000037 0.000000 -0.070665 4.01571 3.74718 1.64351 0.022013 -0.007464 -0.001610 4.01571 12.30842 1.64351 0.022013 0.007464 -0.001610 9.56253 4.17706 1.32886 0.018289 -0.002349 -0.013110 9.56253 11.87854 1.32886 0.018289 0.002349 -0.013110 1.79266 5.33281 2.29449 -0.005236 -0.002583 0.001189 1.79266 10.72279 2.29449 -0.005236 0.002583 0.001189 9.51798 6.64861 1.53978 -0.000168 0.002317 -0.002957 9.51798 9.40699 1.53978 -0.000168 -0.002317 -0.002957 4.71160 1.45053 1.36109 0.008962 -0.027995 -0.009595 4.71160 14.60507 1.36109 0.008962 0.027995 -0.009595 6.38556 3.14081 1.92401 0.021326 0.014093 -0.031030 6.38556 12.91479 1.92401 0.021326 -0.014093 -0.031030 9.25618 5.29362 3.51551 -0.001507 0.005085 0.005847 9.25618 10.76198 3.51551 -0.001507 -0.005085 0.005847 4.69823 2.45746 3.58378 0.008859 -0.014478 -0.040686 4.69823 13.59814 3.58378 0.008859 0.014478 -0.040686 7.29520 0.00000 -0.08934 0.101648 0.000000 -0.032931 5.30314 0.00000 10.44538 -0.001648 0.000000 -0.001865 1.39552 2.37106 3.02682 -0.015190 -0.005794 0.053708 1.39552 13.68454 3.02682 -0.015190 0.005794 0.053708 4.65160 6.53211 0.53269 0.001652 -0.012008 0.010336 4.65160 9.52349 0.53269 0.001652 0.012008 0.010336 2.35710 2.26407 -0.07662 -0.049966 0.021048 -0.010964 2.35710 13.79153 -0.07662 -0.049966 -0.021048 -0.010964 8.33297 2.76337 3.80784 0.007613 0.007983 -0.003546 8.33297 13.29223 3.80784 0.007613 -0.007983 -0.003546 5.08751 0.00000 6.05769 0.004192 0.000000 0.035610 -0.55262 8.02780 10.12060 -0.078499 0.000000 -0.006820 -1.47229 8.02780 8.82759 -0.012873 0.000000 0.089928 3.41096 8.02780 -0.10799 0.043848 0.000000 -0.010728 2.29241 8.02780 -1.25973 0.016956 0.000000 0.005760 6.63136 10.53406 4.95045 0.013140 -0.002364 0.010668 6.63136 5.52154 4.95045 0.013140 0.002364 0.010668 7.35346 10.08293 6.28351 0.011457 -0.010514 0.014591 7.35346 5.97267 6.28351 0.011457 0.010514 0.014591 3.51712 13.44348 9.37513 -0.000745 0.003147 -0.002016 3.51712 2.61212 9.37513 -0.000745 -0.003147 -0.002016 1.98797 13.52809 9.37833 -0.003110 0.002707 0.000668 1.98797 2.52751 9.37833 -0.003110 -0.002707 0.000668 7.06908 9.37704 10.14160 0.006245 0.015848 0.006098 7.06908 6.67856 10.14160 0.006245 -0.015848 0.006098 5.50806 9.71437 9.83229 -0.030778 0.007679 0.008248 5.50806 6.34123 9.83229 -0.030778 -0.007679 0.008248 0.91134 9.99104 5.99048 0.001862 -0.014186 -0.005757 0.91134 6.06456 5.99048 0.001862 0.014186 -0.005757 1.32979 11.17216 6.97626 -0.008149 0.000946 0.004690 1.32979 4.88344 6.97626 -0.008149 -0.000946 0.004690 2.43579 8.02780 3.67423 0.008034 0.000000 0.049591 3.70109 8.02780 2.67353 0.004017 0.000000 0.009697 8.30463 0.00000 0.06305 -0.084095 0.000000 -0.016489 7.13324 0.00000 -1.04474 0.001747 0.000000 0.032090 5.81692 0.00000 9.61916 0.005530 0.000000 0.004632 4.36729 0.00000 10.17361 -0.015019 0.000000 0.004464 1.74364 2.25796 3.99168 0.009736 0.004446 -0.037614 1.74364 13.79764 3.99168 0.009736 -0.004446 -0.037614 0.40741 2.39721 3.11962 0.020411 0.000406 -0.014989 0.40741 13.65839 3.11962 0.020411 -0.000406 -0.014989 4.39488 5.59830 0.66488 0.004646 -0.000922 -0.009660 4.39488 10.45730 0.66488 0.004646 0.000922 -0.009660 5.20326 6.67960 1.33222 0.008040 0.008179 -0.012394 5.20326 9.37600 1.33222 0.008040 -0.008179 -0.012394 1.72174 1.48619 -0.06842 0.008483 0.013767 0.001047 1.72174 14.56941 -0.06842 0.008483 -0.013767 0.001047 3.25079 1.88928 0.10775 0.032115 -0.012455 0.003305 3.25079 14.16632 0.10775 0.032115 0.012455 0.003305 8.00831 1.85762 4.02831 -0.010348 -0.021826 0.003565 8.00831 14.19798 4.02831 -0.010348 0.021826 0.003565 7.72423 3.05382 3.06738 -0.003152 0.001969 -0.005666 7.72423 13.00178 3.06738 -0.003152 -0.001969 -0.005666 5.47802 0.00000 5.15689 -0.004578 0.000000 -0.026105 4.11340 0.00000 5.94967 -0.015616 0.000000 -0.015072 ----------------------------------------------------------------------------------- total drift: -0.264769 0.000000 -0.192910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5646892994 eV energy without entropy= -677.5646892994 energy(sigma->0) = -677.56468930 d Force = 0.1098784E-02[ 0.980E-03, 0.122E-02] d Energy = 0.1228107E-02-0.129E-03 d Force = 0.9219010E+01[ 0.922E+01, 0.922E+01] d Ewald = 0.9219012E+01-0.177E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001228 1 .order -0.001099 -0.001218 -0.000980 (g-gl).g = 0.963E-02 g.g = 0.108E-01 gl.gl = 0.565E-02 g(Force) = 0.108E-01 g(Stress)= 0.000E+00 ortho =-0.125E-02 gamma = 1.70456 trial = 0.13989 opt step = 0.55957 (harmonic = 0.71474) maximal distance =0.00682507 next E = -677.566573 (d E = -0.00311) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1715871E-02 (-0.1941841E+00) number of electron 560.0000022 magnetization augmentation part 34.7521552 magnetization free energy = -0.668476901468E+03 energy without entropy= -0.668476901468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3917073E-02 (-0.4458896E-02) number of electron 560.0000022 magnetization augmentation part 34.7534479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 0.9961 free energy = -0.668480818542E+03 energy without entropy= -0.668480818542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2729206E-03 (-0.1079310E-03) number of electron 560.0000022 magnetization augmentation part 34.7522436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 1.0099 1.8192 free energy = -0.668480545621E+03 energy without entropy= -0.668480545621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 399( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6469731E-04 (-0.7093265E-04) number of electron 560.0000022 magnetization augmentation part 34.7522436 magnetization free energy = -0.668480480924E+03 energy without entropy= -0.668480480924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.4040 3 -38.8195 4 -38.8195 5 -37.9312 6 -39.4094 7 -38.5949 8 -38.5949 9 -43.2019 10 -43.2019 11 -43.6209 12 -43.6209 13 -43.7973 14 -43.8694 15 -43.3478 16 -43.3478 17 -98.1113 18 -98.1113 19 -97.8146 20 -97.8146 21 -99.0719 22 -99.0719 23 -98.7131 24 -98.7131 25 -97.1616 26 -96.8858 27 -96.6897 28 -96.6897 29 -98.1170 30 -97.4540 31 -96.4947 32 -96.4947 33 -77.8357 34 -77.8357 35 -77.7085 36 -77.7085 37 -77.7588 38 -77.7588 39 -77.5122 40 -77.5122 41 -77.3134 42 -77.3134 43 -77.2999 44 -77.2999 45 -77.9437 46 -77.9437 47 -77.3708 48 -77.3708 49 -78.9528 50 -79.8442 51 -78.7555 52 -78.7555 53 -77.0167 54 -77.0167 55 -78.6070 56 -78.6070 57 -78.7384 58 -78.7384 59 -78.9977 60 -78.5352 61 -78.5352 62 -78.4809 63 -78.4809 64 -78.6125 65 -78.6125 66 -78.8144 67 -78.8144 68 -78.6364 69 -78.6364 70 -78.1133 71 -78.1133 72 -78.7383 73 -78.7383 74 -78.1321 75 -78.1321 76 -79.9239 77 -76.8175 78 -79.2311 79 -79.2311 80 -77.7039 81 -77.7039 82 -79.4120 83 -79.4120 84 -79.5006 85 -79.5006 86 -78.5695 87 -42.8790 88 -41.8496 89 -42.4978 90 -43.9052 91 -41.6313 92 -41.6313 93 -42.1566 94 -42.1566 95 -40.8411 96 -40.8411 97 -40.9045 98 -40.9045 99 -41.8855 100 -41.8855 101 -41.5840 102 -41.5840 103 -42.1505 104 -42.1505 105 -41.5113 106 -41.5113 107 -42.0713 108 -42.6196 109 -42.4522 110 -43.9922 111 -40.9118 112 -40.7748 113 -41.9205 114 -41.9205 115 -42.6913 116 -42.6913 117 -41.6373 118 -41.6373 119 -41.4521 120 -41.4521 121 -42.4360 122 -42.4360 123 -42.9763 124 -42.9763 125 -42.8697 126 -42.8697 127 -42.4073 128 -42.4073 129 -42.4312 130 -42.3724 E-fermi : -3.1928 XC(G=0): -4.2317 alpha+bet : -3.3226 Fermi energy: -3.1928101537 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1341 2.00000 2 -31.5805 2.00000 3 -31.5465 2.00000 4 -31.5457 2.00000 5 -31.3516 2.00000 6 -31.3515 2.00000 7 -31.1294 2.00000 8 -30.6581 2.00000 9 -27.5463 2.00000 10 -27.5369 2.00000 11 -27.0741 2.00000 12 -27.0673 2.00000 13 -26.4991 2.00000 14 -26.4989 2.00000 15 -26.1711 2.00000 16 -26.1710 2.00000 17 -24.4364 2.00000 18 -24.3972 2.00000 19 -24.1560 2.00000 20 -24.1519 2.00000 21 -24.0506 2.00000 22 -24.0375 2.00000 23 -23.7288 2.00000 24 -23.7282 2.00000 25 -23.6534 2.00000 26 -23.5929 2.00000 27 -23.5097 2.00000 28 -23.4916 2.00000 29 -23.4205 2.00000 30 -23.3764 2.00000 31 -23.3181 2.00000 32 -23.3078 2.00000 33 -23.2770 2.00000 34 -23.2656 2.00000 35 -23.2637 2.00000 36 -23.1637 2.00000 37 -23.0537 2.00000 38 -23.0532 2.00000 39 -23.0371 2.00000 40 -22.9920 2.00000 41 -22.9920 2.00000 42 -22.8698 2.00000 43 -22.8695 2.00000 44 -22.8329 2.00000 45 -22.7565 2.00000 46 -22.5249 2.00000 47 -22.5234 2.00000 48 -22.4356 2.00000 49 -22.4004 2.00000 50 -22.3997 2.00000 51 -22.3668 2.00000 52 -22.0521 2.00000 53 -22.0513 2.00000 54 -22.0342 2.00000 55 -22.0318 2.00000 56 -21.9869 2.00000 57 -21.9861 2.00000 58 -21.9289 2.00000 59 -21.9210 2.00000 60 -21.6897 2.00000 61 -21.6826 2.00000 62 -21.4957 2.00000 63 -17.7644 2.00000 64 -17.1127 2.00000 65 -16.7942 2.00000 66 -16.5195 2.00000 67 -16.4405 2.00000 68 -16.3685 2.00000 69 -16.2845 2.00000 70 -16.1199 2.00000 71 -15.6719 2.00000 72 -15.6093 2.00000 73 -15.5886 2.00000 74 -15.1205 2.00000 75 -15.1168 2.00000 76 -15.0964 2.00000 77 -15.0891 2.00000 78 -15.0815 2.00000 79 -15.0804 2.00000 80 -15.0600 2.00000 81 -15.0353 2.00000 82 -15.0258 2.00000 83 -14.9503 2.00000 84 -14.9491 2.00000 85 -14.8779 2.00000 86 -14.8751 2.00000 87 -14.7853 2.00000 88 -14.7836 2.00000 89 -14.6453 2.00000 90 -14.6282 2.00000 91 -14.6137 2.00000 92 -14.2199 2.00000 93 -14.1730 2.00000 94 -14.1603 2.00000 95 -13.2671 2.00000 96 -13.0573 2.00000 97 -12.9960 2.00000 98 -12.8000 2.00000 99 -12.4177 2.00000 100 -12.3997 2.00000 101 -12.2213 2.00000 102 -12.2037 2.00000 103 -12.0815 2.00000 104 -12.0373 2.00000 105 -11.8538 2.00000 106 -11.7413 2.00000 107 -11.7039 2.00000 108 -11.6674 2.00000 109 -11.6268 2.00000 110 -11.5897 2.00000 111 -11.5624 2.00000 112 -11.4763 2.00000 113 -11.2390 2.00000 114 -11.2018 2.00000 115 -11.1274 2.00000 116 -11.0879 2.00000 117 -11.0565 2.00000 118 -11.0017 2.00000 119 -10.9977 2.00000 120 -10.9383 2.00000 121 -10.8206 2.00000 122 -10.7388 2.00000 123 -10.5716 2.00000 124 -10.5569 2.00000 125 -10.4593 2.00000 126 -10.4101 2.00000 127 -10.2935 2.00000 128 -10.2055 2.00000 129 -10.0504 2.00000 130 -10.0389 2.00000 131 -9.9651 2.00000 132 -9.9318 2.00000 133 -9.8865 2.00000 134 -9.8620 2.00000 135 -9.8210 2.00000 136 -9.7811 2.00000 137 -9.7784 2.00000 138 -9.7377 2.00000 139 -9.7149 2.00000 140 -9.7118 2.00000 141 -9.6884 2.00000 142 -9.5629 2.00000 143 -9.5235 2.00000 144 -9.4305 2.00000 145 -9.4211 2.00000 146 -9.3518 2.00000 147 -9.1971 2.00000 148 -9.1863 2.00000 149 -9.1151 2.00000 150 -9.0837 2.00000 151 -9.0611 2.00000 152 -9.0209 2.00000 153 -8.9696 2.00000 154 -8.8777 2.00000 155 -8.8574 2.00000 156 -8.8560 2.00000 157 -8.8270 2.00000 158 -8.7285 2.00000 159 -8.6823 2.00000 160 -8.4971 2.00000 161 -8.4646 2.00000 162 -8.4208 2.00000 163 -8.1326 2.00000 164 -8.0228 2.00000 165 -7.9870 2.00000 166 -7.7207 2.00000 167 -7.6011 2.00000 168 -7.6006 2.00000 169 -7.5292 2.00000 170 -7.4835 2.00000 171 -7.4404 2.00000 172 -7.3558 2.00000 173 -7.2813 2.00000 174 -7.2537 2.00000 175 -7.1976 2.00000 176 -7.1929 2.00000 177 -7.1311 2.00000 178 -7.1041 2.00000 179 -7.0971 2.00000 180 -7.0795 2.00000 181 -7.0373 2.00000 182 -6.9876 2.00000 183 -6.9814 2.00000 184 -6.8919 2.00000 185 -6.8253 2.00000 186 -6.7637 2.00000 187 -6.7578 2.00000 188 -6.7411 2.00000 189 -6.7372 2.00000 190 -6.6651 2.00000 191 -6.6409 2.00000 192 -6.5623 2.00000 193 -6.4955 2.00000 194 -6.4921 2.00000 195 -6.4806 2.00000 196 -6.4648 2.00000 197 -6.4504 2.00000 198 -6.3978 2.00000 199 -6.3948 2.00000 200 -6.3831 2.00000 201 -6.2959 2.00000 202 -6.2914 2.00000 203 -6.2827 2.00000 204 -6.2752 2.00000 205 -6.2241 2.00000 206 -6.1867 2.00000 207 -6.1224 2.00000 208 -6.0710 2.00000 209 -6.0613 2.00000 210 -6.0598 2.00000 211 -6.0142 2.00000 212 -5.9896 2.00000 213 -5.9566 2.00000 214 -5.9500 2.00000 215 -5.8478 2.00000 216 -5.8111 2.00000 217 -5.7930 2.00000 218 -5.7520 2.00000 219 -5.7377 2.00000 220 -5.6803 2.00000 221 -5.6759 2.00000 222 -5.6733 2.00000 223 -5.6123 2.00000 224 -5.5761 2.00000 225 -5.5509 2.00000 226 -5.5164 2.00000 227 -5.4946 2.00000 228 -5.4349 2.00000 229 -5.3761 2.00000 230 -5.3536 2.00000 231 -5.3450 2.00000 232 -5.3319 2.00000 233 -5.2565 2.00000 234 -5.1634 2.00000 235 -5.1612 2.00000 236 -5.1327 2.00000 237 -5.1105 2.00000 238 -5.0775 2.00000 239 -5.0381 2.00000 240 -5.0340 2.00000 241 -5.0228 2.00000 242 -4.9934 2.00000 243 -4.8984 2.00000 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0.000E+00 -.621E+02 -.442E-02 -.945E-12 0.179E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13291 8.02780 3.73161 0.004888 0.000000 0.005658 4.54710 8.02780 6.46363 0.004264 0.000000 0.003494 5.44939 13.33301 6.33379 0.004359 -0.000784 -0.007079 5.44939 2.72259 6.33379 0.004359 0.000784 -0.007079 1.46926 0.00000 8.18012 0.004051 0.000000 -0.000628 3.02206 0.00000 3.28753 0.006356 0.000000 -0.013399 3.13996 4.75671 4.48631 0.001476 -0.004752 -0.001331 3.13996 11.29889 4.48631 0.001476 0.004752 -0.001331 8.88217 11.91535 5.26671 0.009013 -0.007052 -0.008165 8.88217 4.14025 5.26671 0.009013 0.007052 -0.008165 2.02124 3.48526 1.47465 0.004493 -0.021369 -0.002585 2.02124 12.57034 1.47465 0.004493 0.021369 -0.002585 1.34939 8.02780 1.33003 -0.049629 0.000000 0.022578 6.04698 0.00000 1.41422 -0.031078 0.000000 0.001099 6.54339 11.83533 9.29110 0.003160 -0.022100 0.003210 6.54339 4.22027 9.29110 0.003160 0.022100 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0.001974 4.11261 0.00000 5.94945 0.017694 0.000000 -0.007885 ----------------------------------------------------------------------------------- total drift: -0.181960 0.000000 -0.154724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5657785052 eV energy without entropy= -677.5657785052 energy(sigma->0) = -677.56577851 d Force = 0.6507684E-03[-0.164E-02, 0.294E-02] d Energy = 0.1089206E-02-0.438E-03 d Force = 0.2766400E+02[ 0.277E+02, 0.277E+02] d Ewald = 0.2766400E+02-0.110E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8015105E-03 (-0.2480254E-01) number of electron 560.0000026 magnetization augmentation part 34.7519697 magnetization free energy = -0.668479744111E+03 energy without entropy= -0.668479744111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5212041E-03 (-0.5604349E-03) number of electron 560.0000026 magnetization augmentation part 34.7517676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.668480265315E+03 energy without entropy= -0.668480265315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 400( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3035626E-04 (-0.1063059E-04) number of electron 560.0000026 magnetization augmentation part 34.7517676 magnetization free energy = -0.668480234959E+03 energy without entropy= -0.668480234959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.4049 3 -38.8197 4 -38.8197 5 -37.9318 6 -39.4089 7 -38.5954 8 -38.5954 9 -43.2019 10 -43.2019 11 -43.6198 12 -43.6198 13 -43.7973 14 -43.8690 15 -43.3475 16 -43.3475 17 -98.1110 18 -98.1110 19 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0.228E+01 0.560E+01 -.608E-04 -.365E-03 -.265E-03 -.393E+02 0.227E-12 0.466E+02 0.428E+02 0.164E-12 -.538E+02 -.344E+01 0.000E+00 0.721E+01 0.114E-03 0.166E-12 0.425E-03 0.735E+02 -.566E-13 -.388E+02 -.817E+02 0.114E-12 0.382E+02 0.810E+01 0.000E+00 0.595E+00 -.394E-03 0.101E-12 0.794E-03 ----------------------------------------------------------------------------------------------- -.149E+02 0.218E-10 0.619E+02 0.441E-12 -.458E-12 0.169E-11 0.147E+02 0.000E+00 -.619E+02 0.147E-01 0.100E-10 -.157E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13250 8.02780 3.73099 0.003826 0.000000 0.004336 4.54751 8.02780 6.46361 0.003645 0.000000 0.003684 5.44888 13.33300 6.33432 0.004286 -0.000923 -0.006137 5.44888 2.72260 6.33432 0.004286 0.000923 -0.006137 1.46910 0.00000 8.18023 0.005309 0.000000 0.000456 3.02197 0.00000 3.28777 0.005943 0.000000 -0.010236 3.13965 4.75697 4.48627 0.001598 -0.004455 -0.001215 3.13965 11.29863 4.48627 0.001598 0.004455 -0.001215 8.88216 11.91504 5.26658 0.008021 -0.005549 -0.006557 8.88216 4.14056 5.26658 0.008021 0.005549 -0.006557 2.02147 3.48483 1.47506 0.005883 -0.017731 -0.003874 2.02147 12.57077 1.47506 0.005883 0.017731 -0.003874 1.34834 8.02780 1.32989 -0.028216 0.000000 0.022756 6.04674 0.00000 1.41433 -0.028643 0.000000 0.002870 6.54320 11.83445 9.29075 0.013188 -0.016916 0.003661 6.54320 4.22115 9.29075 0.013188 0.016916 0.003661 8.44254 13.18629 8.13027 -0.017867 -0.018143 -0.008358 8.44254 2.86931 8.13027 -0.017867 0.018143 -0.008358 3.80932 10.88033 8.15861 0.019065 0.042824 0.012901 3.80932 5.17527 8.15861 0.019065 -0.042824 0.012901 0.28677 5.34928 2.17830 -0.055446 0.020547 0.018759 0.28677 10.70632 2.17830 -0.055446 -0.020547 0.018759 5.00208 2.74155 2.16793 0.024636 -0.025876 -0.061600 5.00208 13.31405 2.16793 0.024636 0.025876 -0.061600 1.48100 8.02780 5.36995 0.001070 0.000000 0.006654 7.64160 8.02780 6.88494 -0.006347 0.000000 0.006421 2.30021 14.11012 5.74179 0.002217 0.003048 -0.006168 2.30021 1.94548 5.74179 0.002217 -0.003048 -0.006168 7.06345 0.00000 3.54890 0.002603 0.000000 0.006355 0.54374 0.00000 0.58192 -0.004359 0.000000 0.007335 5.54994 6.30732 3.56905 0.002488 -0.000172 0.001261 5.54994 9.74828 3.56905 0.002488 0.000172 0.001261 4.66802 12.00906 8.77140 0.013088 -0.004473 -0.003372 4.66802 4.04654 8.77140 0.013088 0.004473 -0.003372 8.39270 11.70894 8.47708 0.006900 0.023387 -0.003806 8.39270 4.34666 8.47708 0.006900 -0.023387 -0.003806 7.08836 13.68254 8.61824 0.005551 0.007484 -0.000052 7.08836 2.37306 8.61824 0.005551 -0.007484 -0.000052 9.54395 13.88641 8.75637 0.015651 -0.013672 0.023050 9.54395 2.16919 8.75637 0.015651 0.013672 0.023050 4.12782 9.62197 8.87428 -0.022643 0.016310 -0.000775 4.12782 6.43363 8.87428 -0.022643 -0.016310 -0.000775 2.39717 11.27093 8.27369 0.001034 -0.018299 -0.034858 2.39717 4.78467 8.27369 0.001034 0.018299 -0.034858 8.47627 13.33279 6.63138 -0.015965 -0.013164 -0.018781 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0.005224 1.79311 10.72279 2.29428 -0.013544 0.003447 0.005224 9.51782 6.64817 1.53971 0.010485 0.027772 -0.005585 9.51782 9.40743 1.53971 0.010485 -0.027772 -0.005585 4.71160 1.45004 1.35920 0.004650 0.013246 0.014875 4.71160 14.60556 1.35920 0.004650 -0.013246 0.014875 6.38574 3.14063 1.92207 -0.005947 0.011004 -0.015456 6.38574 12.91497 1.92207 -0.005947 -0.011004 -0.015456 9.25556 5.29344 3.51476 0.006083 -0.000315 0.020837 9.25556 10.76216 3.51476 0.006083 0.000315 0.020837 4.69905 2.45728 3.58172 -0.014329 -0.018835 0.022883 4.69905 13.59832 3.58172 -0.014329 0.018835 0.022883 7.29608 0.00000 -0.08941 0.082345 0.000000 -0.026815 5.30327 0.00000 10.44613 -0.010795 0.000000 0.001742 1.39585 2.37159 3.02691 0.011764 -0.000695 0.042364 1.39585 13.68401 3.02691 0.011764 0.000695 0.042364 4.65383 6.53233 0.53227 -0.011002 -0.016197 0.002819 4.65383 9.52327 0.53227 -0.011002 0.016197 0.002819 2.35604 2.26469 -0.07691 -0.027429 0.011492 -0.011067 2.35604 13.79091 -0.07691 -0.027429 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-0.06877 0.005008 0.006890 0.002350 1.72091 14.56869 -0.06877 0.005008 -0.006890 0.002350 3.25046 1.89008 0.10667 0.016110 -0.009289 0.002322 3.25046 14.16552 0.10667 0.016110 0.009289 0.002322 8.00826 1.85697 4.02769 -0.005275 -0.004115 -0.000769 8.00826 14.19863 4.02769 -0.005275 0.004115 -0.000769 7.72410 3.05356 3.06675 -0.001601 0.002622 -0.002235 7.72410 13.00204 3.06675 -0.001601 -0.002622 -0.002235 5.47792 0.00000 5.15687 -0.009940 0.000000 -0.008119 4.11290 0.00000 5.94953 0.006142 0.000000 -0.010065 ----------------------------------------------------------------------------------- total drift: -0.215364 0.000000 -0.194580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5658221067 eV energy without entropy= -677.5658221067 energy(sigma->0) = -677.56582211 d Force = 0.1751966E-03[-0.235E-03, 0.586E-03] d Energy = 0.4360147E-04 0.132E-03 d Force =-0.9899004E+01[-0.990E+01,-0.990E+01] d Ewald =-0.9899004E+01 0.200E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4089119E-04 (-0.2174300E-02) number of electron 560.0000025 magnetization augmentation part 34.7521643 magnetization free energy = -0.668480306206E+03 energy without entropy= -0.668480306206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 401( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5886111E-04 (-0.5993827E-04) number of electron 560.0000025 magnetization augmentation part 34.7521643 magnetization free energy = -0.668480365067E+03 energy without entropy= -0.668480365067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -38.4047 3 -38.8196 4 -38.8196 5 -37.9320 6 -39.4089 7 -38.5952 8 -38.5952 9 -43.2019 10 -43.2019 11 -43.6197 12 -43.6197 13 -43.7972 14 -43.8696 15 -43.3477 16 -43.3477 17 -98.1111 18 -98.1111 19 -97.8134 20 -97.8134 21 -99.0727 22 -99.0727 23 -98.7137 24 -98.7137 25 -97.1606 26 -96.8867 27 -96.6897 28 -96.6897 29 -98.1153 30 -97.4540 31 -96.4949 32 -96.4949 33 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-42.6873 116 -42.6873 117 -41.6371 118 -41.6371 119 -41.4518 120 -41.4518 121 -42.4340 122 -42.4340 123 -42.9770 124 -42.9770 125 -42.8715 126 -42.8715 127 -42.4085 128 -42.4085 129 -42.4332 130 -42.3760 E-fermi : -3.1910 XC(G=0): -4.2277 alpha+bet : -3.3226 Fermi energy: -3.1909986976 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1335 2.00000 2 -31.5804 2.00000 3 -31.5467 2.00000 4 -31.5459 2.00000 5 -31.3519 2.00000 6 -31.3518 2.00000 7 -31.1302 2.00000 8 -30.6589 2.00000 9 -27.5462 2.00000 10 -27.5369 2.00000 11 -27.0731 2.00000 12 -27.0662 2.00000 13 -26.4992 2.00000 14 -26.4990 2.00000 15 -26.1721 2.00000 16 -26.1719 2.00000 17 -24.4332 2.00000 18 -24.3980 2.00000 19 -24.1565 2.00000 20 -24.1524 2.00000 21 -24.0507 2.00000 22 -24.0376 2.00000 23 -23.7273 2.00000 24 -23.7267 2.00000 25 -23.6519 2.00000 26 -23.5933 2.00000 27 -23.5097 2.00000 28 -23.4918 2.00000 29 -23.4207 2.00000 30 -23.3765 2.00000 31 -23.3187 2.00000 32 -23.3082 2.00000 33 -23.2793 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-.816E+02 -.343E-13 0.382E+02 0.810E+01 0.000E+00 0.596E+00 0.294E-03 -.279E-12 -.690E-05 ----------------------------------------------------------------------------------------------- -.148E+02 0.510E-10 0.618E+02 0.227E-12 -.389E-12 0.739E-12 0.146E+02 0.000E+00 -.621E+02 -.529E-02 -.470E-11 0.172E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13262 8.02780 3.73117 0.004042 0.000000 0.004989 4.54739 8.02780 6.46361 0.003413 0.000000 0.003844 5.44903 13.33300 6.33417 0.004589 -0.001011 -0.006591 5.44903 2.72260 6.33417 0.004589 0.001011 -0.006591 1.46914 0.00000 8.18020 0.005499 0.000000 0.000068 3.02200 0.00000 3.28770 0.005995 0.000000 -0.011088 3.13974 4.75689 4.48628 0.001784 -0.004579 -0.001209 3.13974 11.29871 4.48628 0.001784 0.004579 -0.001209 8.88216 11.91513 5.26662 0.008273 -0.005894 -0.007072 8.88216 4.14047 5.26662 0.008273 0.005894 -0.007072 2.02140 3.48495 1.47494 0.005746 -0.018567 -0.003627 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4.02759 -0.004562 -0.001813 -0.001275 8.00825 14.19874 4.02759 -0.004562 0.001813 -0.001275 7.72408 3.05352 3.06665 -0.001358 0.002605 -0.001595 7.72408 13.00208 3.06665 -0.001358 -0.002605 -0.001595 5.47790 0.00000 5.15687 -0.010746 0.000000 -0.005510 4.11281 0.00000 5.94951 0.009551 0.000000 -0.009440 ----------------------------------------------------------------------------------- total drift: -0.207062 0.000000 -0.187050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5658692667 eV energy without entropy= -677.5658692667 energy(sigma->0) = -677.56586927 d Force = 0.3913332E-04[ 0.108E-04, 0.675E-04] d Energy = 0.4716005E-04-0.803E-05 d Force = 0.2837394E+01[ 0.284E+01, 0.284E+01] d Ewald = 0.2837395E+01-0.109E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1037138E-02 (-0.8781735E-02) number of electron 560.0000025 magnetization augmentation part 34.7519308 magnetization free energy = -0.668481343344E+03 energy without entropy= -0.668481343344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1809765E-03 (-0.2230257E-03) number of electron 560.0000025 magnetization augmentation part 34.7520144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0873 1.0873 free energy = -0.668481524321E+03 energy without entropy= -0.668481524321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 402( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1743109E-04 (-0.5747437E-05) number of electron 560.0000025 magnetization augmentation part 34.7520144 magnetization free energy = -0.668481506890E+03 energy without entropy= -0.668481506890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8577 2 -38.4046 3 -38.8198 4 -38.8198 5 -37.9315 6 -39.4085 7 -38.5946 8 -38.5946 9 -43.2022 10 -43.2022 11 -43.6187 12 -43.6187 13 -43.7966 14 -43.8714 15 -43.3492 16 -43.3492 17 -98.1117 18 -98.1117 19 -97.8136 20 -97.8136 21 -99.0727 22 -99.0727 23 -98.7135 24 -98.7135 25 -97.1623 26 -96.8857 27 -96.6880 28 -96.6880 29 -98.1157 30 -97.4505 31 -96.4946 32 -96.4946 33 -77.8399 34 -77.8399 35 -77.7126 36 -77.7126 37 -77.7592 38 -77.7592 39 -77.5088 40 -77.5088 41 -77.3044 42 -77.3044 43 -77.3030 44 -77.3030 45 -77.9442 46 -77.9442 47 -77.3706 48 -77.3706 49 -78.9566 50 -79.8446 51 -78.7559 52 -78.7559 53 -77.0183 54 -77.0183 55 -78.6131 56 -78.6131 57 -78.7383 58 -78.7383 59 -78.9960 60 -78.5332 61 -78.5332 62 -78.4810 63 -78.4810 64 -78.6077 65 -78.6077 66 -78.8155 67 -78.8155 68 -78.6475 69 -78.6475 70 -78.1189 71 -78.1189 72 -78.7414 73 -78.7414 74 -78.1166 75 -78.1166 76 -79.9240 77 -76.8188 78 -79.2312 79 -79.2312 80 -77.7036 81 -77.7036 82 -79.4128 83 -79.4128 84 -79.4996 85 -79.4996 86 -78.5700 87 -42.8766 88 -41.8577 89 -42.5016 90 -43.9000 91 -41.6332 92 -41.6332 93 -42.1543 94 -42.1543 95 -40.8404 96 -40.8404 97 -40.9015 98 -40.9015 99 -41.8784 100 -41.8784 101 -41.5872 102 -41.5872 103 -42.1467 104 -42.1467 105 -41.5149 106 -41.5149 107 -42.0697 108 -42.6138 109 -42.4659 110 -43.9952 111 -40.9103 112 -40.7776 113 -41.9273 114 -41.9273 115 -42.6877 116 -42.6877 117 -41.6401 118 -41.6401 119 -41.4500 120 -41.4500 121 -42.4360 122 -42.4360 123 -42.9711 124 -42.9711 125 -42.8706 126 -42.8706 127 -42.4077 128 -42.4077 129 -42.4292 130 -42.3761 E-fermi : -3.1903 XC(G=0): -4.2265 alpha+bet : -3.3226 Fermi energy: -3.1903463635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.1332 2.00000 2 -31.5809 2.00000 3 -31.5469 2.00000 4 -31.5461 2.00000 5 -31.3512 2.00000 6 -31.3511 2.00000 7 -31.1300 2.00000 8 -30.6584 2.00000 9 -27.5445 2.00000 10 -27.5351 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1252178 Edisp (eV): -9.08524 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 94488.62699 94066.87184************ -0.00000 -0.00000 968.57556 Hartree103588.96583103736.55861-92647.99999 -0.00000 -0.00000 575.33318 E(xc) -2504.99759 -2507.90649 -2507.17685 -0.00000 -0.00000 3.29363 Local ************************191162.66275 -0.00000 -0.00000 -1433.82641 n-local -663.26356 -681.20841 -677.04967 -0.00001 -0.00001 -3.85726 augment 149.76705 163.53479 161.37304 -0.00000 0.00000 -6.32152 Kinetic 10105.92270 10326.80969 10267.28229 0.00000 0.00002 -104.25096 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55761 -9.34683 -8.12955 0.00000 -0.00000 0.25308 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-.144E+02 0.883E+02 -.359E+01 0.248E+01 -.726E+01 -.181E+01 0.326E-04 -.278E-03 -.362E-03 0.298E+02 -.138E+02 0.107E+03 -.343E+02 0.160E+02 -.112E+03 0.448E+01 -.228E+01 0.560E+01 -.819E-04 0.284E-03 -.295E-03 0.298E+02 0.138E+02 0.107E+03 -.343E+02 -.160E+02 -.112E+03 0.448E+01 0.228E+01 0.560E+01 -.819E-04 -.284E-03 -.295E-03 -.393E+02 -.113E-12 0.466E+02 0.427E+02 0.798E-12 -.538E+02 -.343E+01 0.000E+00 0.720E+01 0.792E-03 0.231E-12 -.109E-03 0.735E+02 -.389E-13 -.388E+02 -.816E+02 0.318E-12 0.382E+02 0.810E+01 0.000E+00 0.600E+00 0.608E-03 0.785E-13 -.195E-03 ----------------------------------------------------------------------------------------------- -.149E+02 0.466E-10 0.619E+02 -.284E-13 0.245E-13 -.170E-11 0.146E+02 0.000E+00 -.621E+02 0.398E-01 0.305E-11 0.211E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.13286 8.02780 3.73153 0.003603 0.000000 0.006694 4.54723 8.02780 6.46366 0.002709 0.000000 0.005185 5.44933 13.33299 6.33384 0.004131 -0.000365 -0.008163 5.44933 2.72261 6.33384 0.004131 0.000365 -0.008163 1.46928 0.00000 8.18014 0.003626 0.000000 -0.000898 3.02210 0.00000 3.28748 0.005944 0.000000 -0.010886 3.13991 4.75672 4.48629 0.002532 -0.005671 -0.001923 3.13991 11.29888 4.48629 0.002532 0.005671 -0.001923 8.88225 11.91522 5.26661 0.008492 -0.005646 -0.006854 8.88225 4.14038 5.26661 0.008492 0.005646 -0.006854 2.02135 3.48498 1.47471 0.003784 -0.015608 -0.000192 2.02135 12.57062 1.47471 0.003784 0.015608 -0.000192 1.34884 8.02780 1.33023 -0.034241 0.000000 0.022729 6.04664 0.00000 1.41427 -0.019808 0.000000 -0.002279 6.54345 11.83496 9.29106 0.005552 -0.019038 0.003627 6.54345 4.22064 9.29106 0.005552 0.019038 0.003627 8.44239 13.18620 8.13021 0.003757 -0.004176 -0.005371 8.44239 2.86940 8.13021 0.003757 0.004176 -0.005371 3.80932 10.88103 8.15867 0.006065 0.025807 0.007024 3.80932 5.17457 8.15867 0.006065 -0.025807 0.007024 0.28634 5.34946 2.17835 -0.026624 0.007623 0.004951 0.28634 10.70614 2.17835 -0.026624 -0.007623 0.004951 5.00211 2.74152 2.16697 0.019737 -0.024315 -0.034866 5.00211 13.31408 2.16697 0.019737 0.024315 -0.034866 1.48118 8.02780 5.36991 0.000826 0.000000 0.006501 7.64132 8.02780 6.88559 -0.007384 0.000000 0.002475 2.30057 14.11023 5.74150 0.002619 0.003817 -0.002798 2.30057 1.94537 5.74150 0.002619 -0.003817 -0.002798 7.06337 0.00000 3.54893 0.002319 0.000000 0.005943 0.54366 0.00000 0.58251 0.000129 0.000000 0.008700 5.55024 6.30715 3.56916 0.001664 0.000838 0.000456 5.55024 9.74845 3.56916 0.001664 -0.000838 0.000456 4.66782 12.00947 8.77092 0.023544 0.005648 0.002081 4.66782 4.04613 8.77092 0.023544 -0.005648 0.002081 8.39243 11.70901 8.47702 0.005777 0.018098 -0.004057 8.39243 4.34659 8.47702 0.005777 -0.018098 -0.004057 7.08863 13.68285 8.61847 -0.004295 0.006875 -0.000297 7.08863 2.37275 8.61847 -0.004295 -0.006875 -0.000297 9.54432 13.88613 8.75634 0.004585 -0.021442 0.017065 9.54432 2.16947 8.75634 0.004585 0.021442 0.017065 4.12757 9.62266 8.87471 -0.024379 0.021393 -0.000084 4.12757 6.43294 8.87471 -0.024379 -0.021393 -0.000084 2.39699 11.27169 8.27326 0.012500 -0.020129 -0.027293 2.39699 4.78391 8.27326 0.012500 0.020129 -0.027293 8.47632 13.33288 6.63125 -0.018697 -0.013581 -0.014988 8.47632 2.72272 6.63125 -0.018697 0.013581 -0.014988 4.24188 10.77205 6.73459 -0.024896 -0.005089 0.017674 4.24188 5.28355 6.73459 -0.024896 0.005089 0.017674 -1.49035 8.02780 9.83631 -0.022420 0.000000 -0.004038 2.43058 8.02780 -0.30193 0.021896 0.000000 0.008858 7.23197 10.87239 5.69486 -0.005471 0.006789 0.008898 7.23197 5.18321 5.69486 -0.005471 -0.006789 0.008898 2.78461 14.07571 9.52878 0.004130 0.010010 0.005941 2.78461 1.97989 9.52878 0.004130 -0.010010 0.005941 6.37061 10.09054 10.19923 -0.020572 0.021925 0.000811 6.37061 5.96506 10.19923 -0.020572 -0.021925 0.000811 0.82962 10.97022 6.12324 0.007489 0.001511 0.002782 0.82962 5.08538 6.12324 0.007489 -0.001511 0.002782 2.72574 8.02780 2.71416 -0.004194 0.000000 0.004858 4.01532 3.74683 1.64256 0.002230 0.023638 -0.010793 4.01532 12.30877 1.64256 0.002230 -0.023638 -0.010793 9.56188 4.17743 1.32800 0.037531 -0.008140 -0.006214 9.56188 11.87817 1.32800 0.037531 0.008140 -0.006214 1.79316 5.33277 2.29424 -0.027633 -0.001825 0.006012 1.79316 10.72283 2.29424 -0.027633 0.001825 0.006012 9.51787 6.64829 1.53961 0.007244 0.030776 -0.005174 9.51787 9.40731 1.53961 0.007244 -0.030776 -0.005174 4.71164 1.44999 1.35855 0.002720 0.011107 0.007271 4.71164 14.60561 1.35855 0.002720 -0.011107 0.007271 6.38571 3.14068 1.92112 -0.004249 0.010231 -0.009668 6.38571 12.91492 1.92112 -0.004249 -0.010231 -0.009668 9.25537 5.29336 3.51465 0.000888 0.000272 0.026224 9.25537 10.76224 3.51465 0.000888 -0.000272 0.026224 4.69924 2.45701 3.58112 -0.010450 -0.017072 0.005773 4.69924 13.59859 3.58112 -0.010450 0.017072 0.005773 7.29724 0.00000 -0.08969 0.031766 0.000000 -0.005511 5.30320 0.00000 10.44648 -0.008819 0.000000 0.000738 1.39613 2.37176 3.02735 0.009620 -0.001471 0.018604 1.39613 13.68384 3.02735 0.009620 0.001471 0.018604 4.65466 6.53228 0.53211 -0.009800 -0.004918 0.005957 4.65466 9.52332 0.53211 -0.009800 0.004918 0.005957 2.35536 2.26505 -0.07716 0.002498 0.009154 -0.008724 2.35536 13.79055 -0.07716 0.002498 -0.009154 -0.008724 8.33225 2.76350 3.80792 -0.004429 -0.012095 -0.006333 8.33225 13.29210 3.80792 -0.004429 0.012095 -0.006333 5.08730 0.00000 6.05853 -0.002236 0.000000 -0.002999 -0.56059 8.02780 10.12420 -0.013898 0.000000 0.005180 -1.47809 8.02780 8.83148 -0.002201 0.000000 -0.000027 3.41141 8.02780 -0.10659 -0.000328 0.000000 -0.013580 2.29478 8.02780 -1.25917 0.004559 0.000000 -0.001691 6.63214 10.53343 4.95100 0.009739 -0.002670 0.004157 6.63214 5.52217 4.95100 0.009739 0.002670 0.004157 7.35368 10.08288 6.28465 0.010544 0.004501 0.003363 7.35368 5.97272 6.28465 0.010544 -0.004501 0.003363 3.51719 13.44468 9.37433 0.002827 -0.002139 -0.003231 3.51719 2.61092 9.37433 0.002827 0.002139 -0.003231 1.98799 13.52923 9.37894 -0.001288 0.002265 0.000752 1.98799 2.52637 9.37894 -0.001288 -0.002265 0.000752 7.06507 9.37879 10.14498 0.017678 0.011880 0.007762 7.06507 6.67681 10.14498 0.017678 -0.011880 0.007762 5.50583 9.71837 9.83490 -0.016069 0.019163 0.019303 5.50583 6.33723 9.83490 -0.016069 -0.019163 0.019303 0.91222 9.99120 5.98985 -0.000980 -0.006077 -0.003834 0.91222 6.06440 5.98985 -0.000980 0.006077 -0.003834 1.33045 11.17250 6.97593 -0.008834 0.001301 0.006231 1.33045 4.88310 6.97593 -0.008834 -0.001301 0.006231 2.43795 8.02780 3.67587 0.011314 0.000000 -0.004868 3.70208 8.02780 2.67357 0.010396 0.000000 0.004167 8.30424 0.00000 0.06368 -0.023782 0.000000 -0.018871 7.13358 0.00000 -1.04418 0.005465 0.000000 0.003083 5.81653 0.00000 9.62003 0.006034 0.000000 0.002337 4.36701 0.00000 10.17507 -0.005734 0.000000 0.007146 1.74468 2.25837 3.99087 0.012919 0.002220 -0.014532 1.74468 13.79723 3.99087 0.012919 -0.002220 -0.014532 0.40877 2.39723 3.11933 -0.009940 0.000667 -0.008995 0.40877 13.65837 3.11933 -0.009940 -0.000667 -0.008995 4.39752 5.59872 0.66456 0.003318 -0.004724 -0.009315 4.39752 10.45688 0.66456 0.003318 0.004724 -0.009315 5.20589 6.68006 1.33150 0.015067 0.010296 -0.002720 5.20589 9.37554 1.33150 0.015067 -0.010296 -0.002720 1.72059 1.48729 -0.06890 -0.000326 0.000174 0.002626 1.72059 14.56831 -0.06890 -0.000326 -0.000174 0.002626 3.25045 1.89034 0.10621 -0.007399 0.000027 -0.002241 3.25045 14.16526 0.10621 -0.007399 -0.000027 -0.002241 8.00819 1.85666 4.02741 -0.004182 0.000332 -0.001758 8.00819 14.19894 4.02741 -0.004182 -0.000332 -0.001758 7.72403 3.05348 3.06647 0.000883 0.001472 0.001407 7.72403 13.00212 3.06647 0.000883 -0.001472 0.001407 5.47777 0.00000 5.15681 -0.014283 0.000000 0.006475 4.11277 0.00000 5.94938 0.005650 0.000000 -0.008083 ----------------------------------------------------------------------------------- total drift: -0.192976 0.000000 -0.186679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.5667437071 eV energy without entropy= -677.5667437071 energy(sigma->0) = -677.56674371 d Force = 0.8581581E-03[ 0.657E-03, 0.106E-02] d Energy = 0.8744404E-03-0.163E-04 d Force = 0.5364991E+01[ 0.536E+01, 0.537E+01] d Ewald = 0.5364990E+01 0.861E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000874 1 .order -0.000858 -0.001059 -0.000657 (g-gl).g = 0.397E-02 g.g = 0.514E-02 gl.gl = 0.108E-01 g(Force) = 0.514E-02 g(Stress)= 0.000E+00 ortho = 0.251E-03 gamma = 0.36663 trial = 0.20241 opt step = 0.53264 (harmonic = 0.53264) maximal distance =0.00271694 next E = -677.567263 (d E = -0.00139) -------------------------------------------------------------------------------------------------------- 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 2.041 6.028 0.232 8.301 2 2.043 6.034 0.240 8.316 3 2.041 6.035 0.246 8.322 4 2.041 6.035 0.246 8.322 5 2.042 6.041 0.253 8.337 6 2.041 6.032 0.241 8.313 7 2.079 6.112 0.353 8.544 8 2.079 6.112 0.353 8.544 9 0.269 0.396 0.255 0.920 10 0.269 0.396 0.255 0.920 11 0.283 0.416 0.268 0.967 12 0.283 0.416 0.268 0.967 13 0.282 0.410 0.262 0.954 14 0.295 0.410 0.246 0.952 15 0.288 0.409 0.258 0.955 16 0.288 0.409 0.258 0.955 17 1.055 1.900 0.802 3.757 18 1.055 1.900 0.802 3.757 19 1.053 1.898 0.804 3.756 20 1.053 1.898 0.804 3.756 21 1.054 1.907 0.817 3.778 22 1.054 1.907 0.817 3.778 23 1.053 1.898 0.805 3.756 24 1.053 1.898 0.805 3.756 25 1.318 2.852 0.003 4.173 26 1.317 2.853 0.003 4.173 27 1.318 2.852 0.003 4.173 28 1.318 2.852 0.003 4.173 29 1.316 2.867 0.004 4.187 30 1.318 2.853 0.004 4.175 31 1.318 2.857 0.003 4.178 32 1.318 2.857 0.003 4.178 33 1.255 2.917 0.012 4.184 34 1.255 2.917 0.012 4.184 35 1.269 2.889 0.015 4.173 36 1.269 2.889 0.015 4.173 37 1.268 2.890 0.015 4.173 38 1.268 2.890 0.015 4.173 39 1.275 2.896 0.019 4.191 40 1.275 2.896 0.019 4.191 41 1.272 2.887 0.017 4.176 42 1.272 2.887 0.017 4.176 43 1.272 2.891 0.018 4.181 44 1.272 2.891 0.018 4.181 45 1.259 2.919 0.014 4.192 46 1.259 2.919 0.014 4.192 47 1.267 2.902 0.016 4.185 48 1.267 2.902 0.016 4.185 49 1.241 2.956 0.013 4.210 50 1.226 3.002 0.011 4.239 51 1.236 2.979 0.011 4.226 52 1.236 2.979 0.011 4.226 53 1.242 2.950 0.014 4.207 54 1.242 2.950 0.014 4.207 55 1.231 2.985 0.011 4.227 56 1.231 2.985 0.011 4.227 57 1.230 2.989 0.010 4.230 58 1.230 2.989 0.010 4.230 59 1.228 3.004 0.010 4.243 60 1.259 2.922 0.014 4.195 61 1.259 2.922 0.014 4.195 62 1.273 2.887 0.018 4.177 63 1.273 2.887 0.018 4.177 64 1.269 2.909 0.016 4.193 65 1.269 2.909 0.016 4.193 66 1.263 2.917 0.015 4.196 67 1.263 2.917 0.015 4.196 68 1.257 2.908 0.012 4.177 69 1.257 2.908 0.012 4.177 70 1.275 2.888 0.019 4.181 71 1.275 2.888 0.019 4.181 72 1.261 2.923 0.015 4.199 73 1.261 2.923 0.015 4.199 74 1.272 2.893 0.017 4.182 75 1.272 2.893 0.017 4.182 76 1.228 2.994 0.010 4.232 77 1.248 2.930 0.015 4.194 78 1.235 2.979 0.010 4.224 79 1.235 2.979 0.010 4.224 80 1.245 2.942 0.014 4.202 81 1.245 2.942 0.014 4.202 82 1.238 2.972 0.012 4.223 83 1.238 2.972 0.012 4.223 84 1.235 2.980 0.012 4.227 85 1.235 2.980 0.012 4.227 86 1.246 2.946 0.014 4.206 87 0.156 0.006 0.000 0.162 88 0.142 0.006 0.000 0.148 89 0.138 0.006 0.000 0.144 90 0.156 0.006 0.000 0.162 91 0.140 0.006 0.000 0.146 92 0.140 0.006 0.000 0.146 93 0.146 0.006 0.000 0.152 94 0.146 0.006 0.000 0.152 95 0.154 0.006 0.000 0.160 96 0.154 0.006 0.000 0.160 97 0.155 0.006 0.000 0.161 98 0.155 0.006 0.000 0.161 99 0.143 0.006 0.000 0.150 100 0.143 0.006 0.000 0.150 101 0.139 0.006 0.000 0.145 102 0.139 0.006 0.000 0.145 103 0.147 0.006 0.000 0.153 104 0.147 0.006 0.000 0.153 105 0.137 0.006 0.000 0.143 106 0.137 0.006 0.000 0.143 107 0.142 0.006 0.000 0.148 108 0.149 0.006 0.000 0.156 109 0.136 0.006 0.000 0.142 110 0.156 0.006 0.000 0.162 111 0.158 0.006 0.000 0.165 112 0.157 0.006 0.000 0.163 113 0.135 0.006 0.000 0.141 114 0.135 0.006 0.000 0.141 115 0.146 0.006 0.000 0.152 116 0.146 0.006 0.000 0.152 117 0.156 0.006 0.000 0.162 118 0.156 0.006 0.000 0.162 119 0.153 0.006 0.000 0.160 120 0.153 0.006 0.000 0.160 121 0.142 0.006 0.000 0.149 122 0.142 0.006 0.000 0.149 123 0.149 0.006 0.000 0.155 124 0.149 0.006 0.000 0.155 125 0.149 0.006 0.000 0.155 126 0.149 0.006 0.000 0.155 127 0.141 0.006 0.000 0.147 128 0.141 0.006 0.000 0.147 129 0.153 0.006 0.000 0.160 130 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 111.83 248.26 11.50 371.59 total amount of memory used by VASP MPI-rank0 178877. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17495. 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): 79325.695 User time (sec): 76437.392 System time (sec): 2888.304 Elapsed time (sec): 79555.561 Maximum memory used (kb): 304948. Average memory used (kb): N/A Minor page faults: 35081330 Major page faults: 0 Voluntary context switches: 95000