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 2023.05.18 09:59:36 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_0.02_D2_accurate_700_realspace_211_e5 PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 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 1.32 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 13.489 11.234 0.17E-04 0.20E-04 0.80E-07 0 11 13.489 12.505 0.23E-04 0.38E-04 0.16E-06 1 10 13.489 167.359 0.66E-04 0.35E-03 0.90E-06 1 10 13.489 168.875 0.66E-04 0.35E-03 0.90E-06 2 10 13.489 3.435 0.39E-04 0.55E-04 0.30E-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 1.21 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.417 28.265 0.56E-04 0.73E-04 0.17E-06 0 10 13.417 10.429 0.44E-04 0.56E-04 0.13E-06 1 9 13.417 13.073 0.21E-03 0.21E-03 0.97E-07 1 9 13.417 9.625 0.17E-03 0.17E-03 0.83E-07 2 9 13.417 4.652 0.12E-03 0.52E-05 0.11E-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 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.16E-03 0.14E-03 0.50E-07 0 9 13.493 164.243 0.16E-03 0.13E-03 0.50E-07 1 9 13.493 67.533 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 50.729 0.12E-03 0.15E-03 0.14E-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 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.15E-03 0.13E-03 0.45E-07 0 9 13.493 164.674 0.15E-03 0.12E-03 0.44E-07 1 9 13.493 69.222 0.13E-03 0.15E-03 0.15E-06 1 9 13.493 56.786 0.13E-03 0.15E-03 0.15E-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 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.368 20.381 0.21E-03 0.14E-03 0.16E-06 0 9 13.368 15.268 0.22E-03 0.15E-03 0.16E-06 1 8 13.368 5.964 0.23E-03 0.33E-03 0.15E-06 1 8 13.368 5.382 0.20E-03 0.28E-03 0.13E-06 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 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.340 19.460 0.18E-03 0.41E-04 0.19E-06 0 8 13.340 12.209 0.17E-03 0.45E-04 0.18E-06 1 7 13.340 4.655 0.16E-03 0.30E-03 0.14E-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_0.02_D2_accurate_700_realspace_2 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 0.878 0.499 0.171- 67 2.69 73 2.79 72 2.80 66 3.16 31 3.21 22 3.34 32 3.36 26 3.37 21 3.46 2 3.76 7 4.67 8 4.84 2 0.571 0.527 0.271- 42 2.76 91 2.79 47 2.81 41 2.90 51 3.15 31 3.18 26 3.20 32 3.27 25 3.35 19 3.39 14 3.41 1 3.76 8 4.30 7 4.57 3 4.85 3 0.583 0.829 0.269- 37 2.71 86 2.82 47 2.93 85 2.98 45 3.01 75 3.10 27 3.12 51 3.23 17 3.41 29 3.42 9 3.82 6 4.30 8 4.47 5 4.84 2 4.85 4 0.593 0.162 0.250- 74 2.70 38 2.83 48 2.84 52 2.89 84 2.93 46 3.01 28 3.14 29 3.15 18 3.50 10 3.67 16 3.83 7 4.39 6 4.57 5 4.67 5 0.997 0.001 0.262- 39 2.69 45 2.79 46 2.80 40 3.16 28 3.21 17 3.34 27 3.36 30 3.37 18 3.46 6 3.76 4 4.67 3 4.84 6 0.304 0.973 0.163- 68 2.76 114 2.79 75 2.81 69 2.90 79 3.15 28 3.18 30 3.20 27 3.27 29 3.35 24 3.39 13 3.41 5 3.76 3 4.30 4 4.57 8 4.85 7 0.282 0.338 0.183- 48 2.70 64 2.83 74 2.84 78 2.89 58 2.93 72 3.01 31 3.14 25 3.15 21 3.50 10 3.67 11 3.83 4 4.39 2 4.57 1 4.67 8 0.292 0.671 0.164- 65 2.71 59 2.82 75 2.93 57 2.98 73 3.01 47 3.10 32 3.12 79 3.23 22 3.41 25 3.42 9 3.82 2 4.30 3 4.47 1 4.84 6 4.85 9 0.938 0.750 0.217- 51 2.08 79 2.08 57 2.08 85 2.08 45 2.09 73 2.09 3 3.82 8 3.82 10 0.938 0.250 0.217- 58 2.06 84 2.06 52 2.07 78 2.07 46 2.10 72 2.10 4 3.67 7 3.67 11 0.201 0.251 0.032- 60 2.01 82 2.03 62 2.05 50 2.07 64 2.13 21 2.68 7 3.83 12 0.186 0.814 0.372- 35 1.98 43 1.99 53 1.99 27 2.36 13 0.590 0.022 0.081- 69 2.00 76 2.02 68 2.11 70 2.18 29 2.38 23 2.71 6 3.41 14 0.285 0.478 0.352- 41 2.00 49 2.02 42 2.11 44 2.18 25 2.38 20 2.71 2 3.41 15 0.689 0.686 0.061- 63 1.98 71 1.99 81 1.99 32 2.36 16 0.674 0.249 0.401- 34 2.01 56 2.03 36 2.05 77 2.07 38 2.13 18 2.68 4 3.83 17 0.885 0.844 0.346- 37 1.45 39 1.49 45 1.52 35 1.53 5 3.34 3 3.41 18 0.875 0.163 0.346- 40 1.45 46 1.50 36 1.51 38 1.53 16 2.68 5 3.46 4 3.50 19 0.392 0.669 0.350- 33 1.46 47 1.48 41 1.50 43 1.54 2 3.39 20 0.408 0.327 0.341- 48 1.46 34 1.49 44 1.50 42 1.53 14 2.71 21 1.000 0.337 0.087- 66 1.45 72 1.50 62 1.51 64 1.53 11 2.68 1 3.46 7 3.50 22 0.990 0.656 0.088- 65 1.45 67 1.49 73 1.52 63 1.53 1 3.34 8 3.41 23 0.467 0.173 0.092- 74 1.46 60 1.49 70 1.50 68 1.53 13 2.71 24 0.483 0.831 0.083- 61 1.46 75 1.48 69 1.50 71 1.54 6 3.39 25 0.227 0.504 0.253- 14 2.38 7 3.15 2 3.35 8 3.42 26 0.867 0.461 0.316- 2 3.20 1 3.37 27 0.269 0.874 0.285- 12 2.36 3 3.12 6 3.27 5 3.36 28 0.293 0.093 0.273- 4 3.14 6 3.18 5 3.21 29 0.648 0.996 0.180- 13 2.38 4 3.15 6 3.35 3 3.42 30 0.008 0.039 0.118- 6 3.20 5 3.37 31 0.582 0.407 0.160- 7 3.14 2 3.18 1 3.21 32 0.606 0.626 0.148- 15 2.36 8 3.12 2 3.27 1 3.36 33 0.483 0.721 0.386- 19 1.46 34 0.473 0.267 0.382- 20 1.49 16 2.01 35 0.988 0.780 0.369- 17 1.53 12 1.98 36 0.874 0.251 0.369- 18 1.51 16 2.05 37 0.745 0.825 0.365- 17 1.45 3 2.71 38 0.725 0.136 0.358- 18 1.53 16 2.13 4 2.83 39 0.933 0.928 0.364- 17 1.49 5 2.69 40 0.976 0.111 0.376- 18 1.45 5 3.16 41 0.401 0.579 0.368- 19 1.50 14 2.00 2 2.90 42 0.475 0.413 0.351- 20 1.53 14 2.11 2 2.76 43 0.240 0.695 0.362- 19 1.54 12 1.99 44 0.258 0.344 0.357- 20 1.50 14 2.18 45 0.894 0.840 0.280- 17 1.52 9 2.09 5 2.79 3 3.01 46 0.898 0.162 0.282- 18 1.50 10 2.10 5 2.80 4 3.01 47 0.423 0.676 0.287- 19 1.48 2 2.81 3 2.93 8 3.10 48 0.425 0.300 0.281- 20 1.46 7 2.70 4 2.84 49 0.113 0.526 0.391- 88 0.98 87 1.00 14 2.02 50 0.259 0.329 0.964- 89 0.98 90 0.98 11 2.07 51 0.786 0.671 0.250- 91 0.99 93 1.02 9 2.08 2 3.15 3 3.23 52 0.760 0.312 0.245- 94 0.99 92 1.00 10 2.07 4 2.89 53 0.167 0.911 0.425- 97 1.00 95 1.01 12 1.99 54 0.255 0.067 0.409- 98 0.98 96 0.99 55 0.743 0.648 0.362- 99 0.98 101 0.99 56 0.698 0.372 0.418- 100 0.99 102 0.99 16 2.03 57 0.087 0.682 0.262- 103 0.98 105 0.99 9 2.08 8 2.98 58 0.060 0.322 0.270- 106 0.99 104 0.99 10 2.06 7 2.93 59 0.316 0.515 0.110- 107 0.98 108 0.98 8 2.82 60 0.402 0.233 0.051- 23 1.49 11 2.01 61 0.392 0.779 0.047- 24 1.46 62 0.001 0.249 0.064- 21 1.51 11 2.05 63 0.887 0.720 0.064- 22 1.53 15 1.98 64 0.150 0.364 0.075- 21 1.53 11 2.13 7 2.83 65 0.130 0.675 0.068- 22 1.45 8 2.71 66 0.899 0.389 0.057- 21 1.45 1 3.16 67 0.942 0.572 0.069- 22 1.49 1 2.69 68 0.400 0.087 0.082- 23 1.53 13 2.11 6 2.76 69 0.474 0.921 0.065- 24 1.50 13 2.00 6 2.90 70 0.617 0.156 0.077- 23 1.50 13 2.18 71 0.635 0.805 0.071- 24 1.54 15 1.99 72 0.977 0.338 0.151- 21 1.50 10 2.10 1 2.80 7 3.01 73 0.981 0.660 0.153- 22 1.52 9 2.09 1 2.79 8 3.01 74 0.450 0.200 0.152- 23 1.46 4 2.70 7 2.84 75 0.452 0.824 0.146- 24 1.48 6 2.81 8 2.93 3 3.10 76 0.762 0.974 0.042- 110 0.98 109 1.00 13 2.02 77 0.616 0.171 0.469- 111 0.98 112 0.98 16 2.07 78 0.115 0.188 0.188- 115 0.99 113 1.00 10 2.07 7 2.89 79 0.089 0.829 0.183- 114 0.99 116 1.02 9 2.08 6 3.15 8 3.23 80 0.620 0.433 0.024- 119 0.98 117 0.99 81 0.708 0.589 0.008- 120 1.00 118 1.01 15 1.99 82 0.177 0.128 0.015- 121 0.99 123 0.99 11 2.03 83 0.132 0.852 0.071- 122 0.98 124 0.99 84 0.815 0.178 0.163- 127 0.99 125 0.99 10 2.06 4 2.93 85 0.788 0.818 0.171- 126 0.98 128 0.99 9 2.08 3 2.98 86 0.559 0.985 0.323- 129 0.98 130 0.98 3 2.82 87 0.024 0.512 0.371- 49 1.00 88 0.122 0.587 0.390- 49 0.98 89 0.218 0.383 0.972- 50 0.98 90 0.360 0.337 0.964- 50 0.98 91 0.707 0.665 0.224- 51 0.99 2 2.79 92 0.698 0.340 0.216- 52 1.00 93 0.761 0.664 0.293- 51 1.02 94 0.782 0.354 0.274- 52 0.99 95 0.218 0.966 0.420- 53 1.01 96 0.285 0.073 0.368- 54 0.99 97 0.069 0.926 0.414- 53 1.00 98 0.161 0.092 0.408- 54 0.98 99 0.823 0.681 0.376- 55 0.98 100 0.777 0.396 0.397- 56 0.99 101 0.662 0.681 0.376- 55 0.99 102 0.616 0.401 0.402- 56 0.99 103 0.100 0.622 0.255- 57 0.98 104 0.011 0.372 0.285- 58 0.99 105 0.136 0.692 0.299- 57 0.99 106 0.123 0.307 0.303- 58 0.99 107 0.254 0.475 0.092- 59 0.98 108 0.401 0.485 0.120- 59 0.98 109 0.851 0.988 0.062- 76 1.00 110 0.753 0.913 0.043- 76 0.98 111 0.657 0.117 0.461- 77 0.98 112 0.515 0.163 0.469- 77 0.98 113 0.177 0.160 0.217- 78 1.00 114 0.168 0.835 0.209- 79 0.99 6 2.79 115 0.093 0.146 0.159- 78 0.99 116 0.114 0.836 0.140- 79 1.02 117 0.590 0.427 0.065- 80 0.99 118 0.657 0.534 0.013- 81 1.01 119 0.714 0.408 0.025- 80 0.98 120 0.806 0.574 0.019- 81 1.00 121 0.098 0.104 0.036- 82 0.99 122 0.052 0.819 0.057- 83 0.98 123 0.259 0.099 0.031- 82 0.99 124 0.213 0.819 0.057- 83 0.99 125 0.864 0.128 0.148- 84 0.99 126 0.775 0.878 0.178- 85 0.98 127 0.752 0.193 0.130- 84 0.99 128 0.739 0.808 0.134- 85 0.99 129 0.621 0.025 0.342- 86 0.98 130 0.474 0.015 0.313- 86 0.98 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 2.3953767146 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is S_2 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is S_2 . Subroutine INISYM returns: Found 2 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3545.7523 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 position of ions in fractional coordinates (direct lattice) 0.877759550 0.499164080 0.171273480 0.570594790 0.526581630 0.270554570 0.583144140 0.828847070 0.268638940 0.593416880 0.162035240 0.249644870 0.997240450 0.000835920 0.261801520 0.304405210 0.973418370 0.162520430 0.281583120 0.337964760 0.183430130 0.291855860 0.671152930 0.164436060 0.937500000 0.750000000 0.216537500 0.937500000 0.250000000 0.216537500 0.200566960 0.251328850 0.031807860 0.186439140 0.813781590 0.372439850 0.590353340 0.021567500 0.081049680 0.284646660 0.478432500 0.352025320 0.688560860 0.686218410 0.060635150 0.674433040 0.248671150 0.401267140 0.885152770 0.844301220 0.345550680 0.875330300 0.163354200 0.346426300 0.392251970 0.668571740 0.350202980 0.407693200 0.327472310 0.340997290 0.999669700 0.336645800 0.086648700 0.989847230 0.655698780 0.087524320 0.467306800 0.172527690 0.092077710 0.482748030 0.831428260 0.082872020 0.226796100 0.504005150 0.252825760 0.866980980 0.461348220 0.315524760 0.269269570 0.873821080 0.285450110 0.292532800 0.092993180 0.272664470 0.648203900 0.995994850 0.180249240 0.008019020 0.038651780 0.117550240 0.582467200 0.407006820 0.160410530 0.605730430 0.626178920 0.147624890 0.482693560 0.721094600 0.385859140 0.473036200 0.266603470 0.381731960 0.988003450 0.780209820 0.369184360 0.873956820 0.251393410 0.369124580 0.745243860 0.824683340 0.365291080 0.725194640 0.135508210 0.358065290 0.932988260 0.928288260 0.363808850 0.976149150 0.110521920 0.375620420 0.400705950 0.578825940 0.368308570 0.474593200 0.412820980 0.350829620 0.240207980 0.695207360 0.361709280 0.258026910 0.343992280 0.356559400 0.894405180 0.840040490 0.279801800 0.897704540 0.162090060 0.281957660 0.423189340 0.675519960 0.287411750 0.425013230 0.300237550 0.281022670 0.113292310 0.526161100 0.390706240 0.259084630 0.328555270 0.963951480 0.786409970 0.671089240 0.250241410 0.759946240 0.311669320 0.244656320 0.166851240 0.911325180 0.425070290 0.255108430 0.067288110 0.409040650 0.743000380 0.648457000 0.361918510 0.697874180 0.372054270 0.418412820 0.086770290 0.681604650 0.261594500 0.060426580 0.321506880 0.270418080 0.316083320 0.514858430 0.109892150 0.401963800 0.233396530 0.051343040 0.392306440 0.778905400 0.047215860 0.001043180 0.248606590 0.063950420 0.886996550 0.719790180 0.063890640 0.149805360 0.364491790 0.075009710 0.129756140 0.675316660 0.067783920 0.898850850 0.389478080 0.057454580 0.942011740 0.571711740 0.069266150 0.400406800 0.087179020 0.082245380 0.474294050 0.921174060 0.064766430 0.616973090 0.156007720 0.076515600 0.634792020 0.804792640 0.071365720 0.977295460 0.337909940 0.151117340 0.980594820 0.659959510 0.153273200 0.449986770 0.199762450 0.152052330 0.451810660 0.824480040 0.145663250 0.761707690 0.973838900 0.042368760 0.615915370 0.171444730 0.469123520 0.115053760 0.188330680 0.188418680 0.088590030 0.828910760 0.182833590 0.619891570 0.432711890 0.024034350 0.708148760 0.588674820 0.008004710 0.177125820 0.127945730 0.014662180 0.131999620 0.851543000 0.071156490 0.814573420 0.178493120 0.162656920 0.788229710 0.818395350 0.171480500 0.558916680 0.985141570 0.323182850 0.024499060 0.511621350 0.370764290 0.121883480 0.587099950 0.390197910 0.218492150 0.383158570 0.971920320 0.359848760 0.337105690 0.964059810 0.706566730 0.664727720 0.223676630 0.698020380 0.340046840 0.215589690 0.761140760 0.664056800 0.292883400 0.782196380 0.354467510 0.274287750 0.217837600 0.965953350 0.420301040 0.284909900 0.073490740 0.368207660 0.069359320 0.926482820 0.413617890 0.161395830 0.092104420 0.407653090 0.823249920 0.680569980 0.375692660 0.776971990 0.396499900 0.397001460 0.662485300 0.681481730 0.375986650 0.615702930 0.401460070 0.402217260 0.099905310 0.621692730 0.254635660 0.010730330 0.371738180 0.284682890 0.135912730 0.691795670 0.298707800 0.122805630 0.307009260 0.302889290 0.253723950 0.474540960 0.091538240 0.401299950 0.484753980 0.120303420 0.850500940 0.988378650 0.062310710 0.753116520 0.912900050 0.042877090 0.656507850 0.116841430 0.461154680 0.515151240 0.162894310 0.469015190 0.176979620 0.159953160 0.217485310 0.168433270 0.835272280 0.209398370 0.092803620 0.145532490 0.158787250 0.113859240 0.835943200 0.140191600 0.590090100 0.426509260 0.064867340 0.657162400 0.534046650 0.012773960 0.713604170 0.407895580 0.025421910 0.805640680 0.573517180 0.019457110 0.098028010 0.103500100 0.036073540 0.051750080 0.819430020 0.057382340 0.259297070 0.098539930 0.030857740 0.212514700 0.818518270 0.057088350 0.864269670 0.128261820 0.148392110 0.775094690 0.878307270 0.178439340 0.752194370 0.192990740 0.130185710 0.739087270 0.808204330 0.134367200 0.621276050 0.025459040 0.341536760 0.473700050 0.015246020 0.312771580 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 = 6469 max aug-charges IRDMAX= 31071 dimension x,y,z NGX = 84 NGY = 140 NGZ = 200 dimension x,y,z NGXF= 168 NGYF= 280 NGZF= 400 support grid NGXF= 168 NGYF= 280 NGZF= 400 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 14.54, 14.50, 14.46 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.09, 28.99, 28.91 a.u. SYSTEM = kainite_0.02_D2_accurate_700_realspace_2 POSCAR = kainite_0.02_D2_accurate_700_realspace_2 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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-04 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 = -0.00025 -0.00025 -0.00025 -0.00025 ROPT = -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-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-08 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) 0.87775955 0.49916408 0.17127348 0.57059479 0.52658163 0.27055457 0.58314414 0.82884707 0.26863894 0.59341688 0.16203524 0.24964487 0.99724045 0.00083592 0.26180152 0.30440521 0.97341837 0.16252043 0.28158312 0.33796476 0.18343013 0.29185586 0.67115293 0.16443606 0.93750000 0.75000000 0.21653750 0.93750000 0.25000000 0.21653750 0.20056696 0.25132885 0.03180786 0.18643914 0.81378159 0.37243985 0.59035334 0.02156750 0.08104968 0.28464666 0.47843250 0.35202532 0.68856086 0.68621841 0.06063515 0.67443304 0.24867115 0.40126714 0.88515277 0.84430122 0.34555068 0.87533030 0.16335420 0.34642630 0.39225197 0.66857174 0.35020298 0.40769320 0.32747231 0.34099729 0.99966970 0.33664580 0.08664870 0.98984723 0.65569878 0.08752432 0.46730680 0.17252769 0.09207771 0.48274803 0.83142826 0.08287202 0.22679610 0.50400515 0.25282576 0.86698098 0.46134822 0.31552476 0.26926957 0.87382108 0.28545011 0.29253280 0.09299318 0.27266447 0.64820390 0.99599485 0.18024924 0.00801902 0.03865178 0.11755024 0.58246720 0.40700682 0.16041053 0.60573043 0.62617892 0.14762489 0.48269356 0.72109460 0.38585914 0.47303620 0.26660347 0.38173196 0.98800345 0.78020982 0.36918436 0.87395682 0.25139341 0.36912458 0.74524386 0.82468334 0.36529108 0.72519464 0.13550821 0.35806529 0.93298826 0.92828826 0.36380885 0.97614915 0.11052192 0.37562042 0.40070595 0.57882594 0.36830857 0.47459320 0.41282098 0.35082962 0.24020798 0.69520736 0.36170928 0.25802691 0.34399228 0.35655940 0.89440518 0.84004049 0.27980180 0.89770454 0.16209006 0.28195766 0.42318934 0.67551996 0.28741175 0.42501323 0.30023755 0.28102267 0.11329231 0.52616110 0.39070624 0.25908463 0.32855527 0.96395148 0.78640997 0.67108924 0.25024141 0.75994624 0.31166932 0.24465632 0.16685124 0.91132518 0.42507029 0.25510843 0.06728811 0.40904065 0.74300038 0.64845700 0.36191851 0.69787418 0.37205427 0.41841282 0.08677029 0.68160465 0.26159450 0.06042658 0.32150688 0.27041808 0.31608332 0.51485843 0.10989215 0.40196380 0.23339653 0.05134304 0.39230644 0.77890540 0.04721586 0.00104318 0.24860659 0.06395042 0.88699655 0.71979018 0.06389064 0.14980536 0.36449179 0.07500971 0.12975614 0.67531666 0.06778392 0.89885085 0.38947808 0.05745458 0.94201174 0.57171174 0.06926615 0.40040680 0.08717902 0.08224538 0.47429405 0.92117406 0.06476643 0.61697309 0.15600772 0.07651560 0.63479202 0.80479264 0.07136572 0.97729546 0.33790994 0.15111734 0.98059482 0.65995951 0.15327320 0.44998677 0.19976245 0.15205233 0.45181066 0.82448004 0.14566325 0.76170769 0.97383890 0.04236876 0.61591537 0.17144473 0.46912352 0.11505376 0.18833068 0.18841868 0.08859003 0.82891076 0.18283359 0.61989157 0.43271189 0.02403435 0.70814876 0.58867482 0.00800471 0.17712582 0.12794573 0.01466218 0.13199962 0.85154300 0.07115649 0.81457342 0.17849312 0.16265692 0.78822971 0.81839535 0.17148050 0.55891668 0.98514157 0.32318285 0.02449906 0.51162135 0.37076429 0.12188348 0.58709995 0.39019791 0.21849215 0.38315857 0.97192032 0.35984876 0.33710569 0.96405981 0.70656673 0.66472772 0.22367663 0.69802038 0.34004684 0.21558969 0.76114076 0.66405680 0.29288340 0.78219638 0.35446751 0.27428775 0.21783760 0.96595335 0.42030104 0.28490990 0.07349074 0.36820766 0.06935932 0.92648282 0.41361789 0.16139583 0.09210442 0.40765309 0.82324992 0.68056998 0.37569266 0.77697199 0.39649990 0.39700146 0.66248530 0.68148173 0.37598665 0.61570293 0.40146007 0.40221726 0.09990531 0.62169273 0.25463566 0.01073033 0.37173818 0.28468289 0.13591273 0.69179567 0.29870780 0.12280563 0.30700926 0.30288929 0.25372395 0.47454096 0.09153824 0.40129995 0.48475398 0.12030342 0.85050094 0.98837865 0.06231071 0.75311652 0.91290005 0.04287709 0.65650785 0.11684143 0.46115468 0.51515124 0.16289431 0.46901519 0.17697962 0.15995316 0.21748531 0.16843327 0.83527228 0.20939837 0.09280362 0.14553249 0.15878725 0.11385924 0.83594320 0.14019160 0.59009010 0.42650926 0.06486734 0.65716240 0.53404665 0.01277396 0.71360417 0.40789558 0.02542191 0.80564068 0.57351718 0.01945711 0.09802801 0.10350010 0.03607354 0.05175008 0.81943002 0.05738234 0.25929707 0.09853993 0.03085774 0.21251470 0.81851827 0.05708835 0.86426967 0.12826182 0.14839211 0.77509469 0.87830727 0.17843934 0.75219437 0.19299074 0.13018571 0.73908727 0.80820433 0.13436720 0.62127605 0.02545904 0.34153676 0.47370005 0.01524602 0.31277158 position of ions in cartesian coordinates (Angst): 8.42809798 8.01437880 3.93929004 5.47875417 8.45458402 6.22275511 5.59925090 13.30763702 6.17869562 5.69788800 2.60157300 5.74183201 9.57533327 0.01342120 6.02143496 2.92284708 15.62881598 3.73796989 2.70371325 5.42622700 4.21889299 2.80235035 10.77576298 3.78202938 9.00171562 12.04170000 4.98036250 9.00171562 4.01390000 4.98036250 1.92580985 4.03523548 0.73158078 1.79015693 13.06575170 8.56611655 5.66847241 0.34627915 1.86414264 2.73312884 7.68152085 8.09658236 6.61144432 11.01764830 1.39460845 6.47579140 3.99256452 9.22914422 8.49908642 13.55576267 7.94766564 8.40477273 2.62274969 7.96780490 3.76633673 10.73432043 8.05466854 3.91460080 5.25776442 7.84293767 9.59865852 5.40505031 1.99292010 9.50434483 10.52763733 2.01305936 4.48700045 2.77003558 2.11778733 4.63526452 13.34907957 1.90605646 2.17765760 8.09210509 5.81499248 8.32460398 7.40722248 7.25706948 2.58548064 14.02972173 6.56535253 2.80885022 1.49306130 6.27128281 6.22394365 15.99129491 4.14573252 0.07699727 0.62057752 2.70365552 5.59275103 6.53473870 3.68944219 5.81612061 10.05367827 3.39537247 4.63474151 11.57760646 8.87476022 4.54201318 4.28047867 8.77983508 9.48664117 12.52673679 8.49124028 8.39158481 4.03627203 8.48986534 7.15570485 13.24078583 8.40169484 6.96319565 2.17566562 8.23550167 8.95839466 14.90422499 8.36760355 9.37281819 1.77449574 8.63926966 3.84751041 9.29339776 8.47109711 4.55696323 6.62808853 8.06908126 2.30643619 11.16197129 8.31931344 2.47753053 5.52300245 8.20086620 8.58792649 13.48735409 6.43544140 8.61960638 2.60245317 6.48502618 4.06339210 10.84587827 6.61047025 4.08090478 4.82049401 6.46352141 1.08781350 8.44783216 8.98624352 2.48768657 5.27515199 22.17088404 7.55097484 10.77474040 5.75555243 7.29687461 5.00403793 5.62709536 1.60207724 14.63187256 9.77661667 2.44950778 1.08035098 9.40793495 7.13416334 10.41136621 8.32412573 6.70086924 5.97355454 9.62349486 0.83315357 10.94357162 6.01667350 0.58020575 5.16198586 6.21961584 3.03497830 8.26636101 2.52751945 3.85958807 3.74732133 1.18088992 3.76685974 12.50579354 1.08596478 0.01001644 3.99152797 1.47085966 8.51679008 11.55666321 1.46948472 1.43840560 5.85213438 1.72522333 1.24589640 10.84261417 1.55903016 8.63061306 6.25330426 1.32145534 9.04503659 9.17917501 1.59312145 3.84463802 1.39971147 1.89164374 4.55409084 14.79000224 1.48962789 5.92407072 2.50479755 1.75985880 6.09516506 12.92142871 1.64141156 9.38382487 5.42534683 3.47569882 9.41550476 10.59604591 3.52528360 4.32069647 3.20730599 3.49720359 4.33820915 13.23752173 3.35025475 7.31378775 15.63556784 0.97448148 5.91391468 2.75264801 10.78984096 1.10472664 3.02376207 4.33362964 0.85062641 13.30865960 4.20517257 5.95209347 6.94744902 0.55279005 6.79952401 9.45152744 0.18410833 1.70073201 2.05424546 0.33723014 1.26743791 13.67203379 1.63659927 7.82139550 2.86581414 3.74110916 7.56844768 13.13982838 3.94405150 5.36662295 15.81703899 7.43320555 0.23523581 8.21438775 8.52757867 1.17030445 9.42624196 8.97455193 2.09792448 6.15184074 22.35416736 3.45520662 5.41243412 22.17337563 6.78433363 10.67260238 5.14456249 6.70227303 5.45965604 4.95856287 7.30834418 10.66183036 6.73631820 7.51051667 5.69118855 6.30861825 2.09163960 15.50896061 9.66692392 2.73565643 1.17993793 8.46877618 0.66597640 14.87523756 9.51321147 1.54969532 1.47879173 9.37602107 7.90470578 10.92695937 8.64093118 7.46035296 6.36604379 9.13103358 6.36107123 10.94159806 8.64769295 5.91187486 6.44568230 9.25099698 0.95927380 9.98164980 5.85662018 0.10303080 5.96847952 6.54770647 1.30501093 11.10719456 6.87027940 1.17915878 4.92921787 6.96645367 2.43621423 7.61903984 2.10537952 3.85321390 7.78301600 2.76697866 8.16636544 15.86901225 1.43314633 7.23129680 14.65715804 0.98617307 6.30367677 1.87595926 10.60655764 4.94639463 2.61536588 10.78734937 1.69932822 2.56814396 5.00216213 1.61726762 13.41079762 4.81616251 0.89108458 2.33661145 3.65210675 1.09325707 13.42156964 3.22440680 5.66594482 6.84786207 1.49194882 6.30996165 8.57443939 0.29380108 6.85190593 6.54900827 0.58470393 7.73562485 9.20816244 0.44751353 0.94124829 1.66175621 0.82969142 0.49689547 13.15644063 1.31979382 2.48972639 1.58211770 0.70972802 2.04053002 13.14180194 1.31303205 8.29857045 2.05932048 3.41301853 7.44232745 14.10175020 4.10410482 7.22244247 3.09858213 2.99427133 7.09659032 12.97620544 3.09044560 5.96538702 0.40876016 7.85534548 4.54838735 0.24478400 7.19374634 -------------------------------------------------------------------------------------------------------- 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 NGX is ok and might be reduce to 84 NGY is ok and might be reduce to 140 NGZ is ok and might be reduce to 200 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 315517. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46556. kBytes fftplans : 31411. kBytes grid : 153646. kBytes one-center: 1054. kBytes wavefun : 52850. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ = 99 (NGX =168 NGY =280 NGZ =400) 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 6243 Maximum index for augmentation-charges 2147 (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) : 0.6063562E+04 (-0.2747755E+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 = 90861.60876058 -Hartree energ DENC = -121677.32972680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.17159123 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.01544184 eigenvalues EBANDS = -1540.37922295 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6063.56201131 eV energy without entropy = 6063.57745315 energy(sigma->0) = 6063.56973223 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5809210E+04 (-0.5646347E+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 = 90861.60876058 -Hartree energ DENC = -121677.32972680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.17159123 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7349.60425175 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.35242435 eV energy without entropy = 254.35242435 energy(sigma->0) = 254.35242435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.9765775E+03 (-0.9731285E+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 = 90861.60876058 -Hartree energ DENC = -121677.32972680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.17159123 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8326.18176519 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -722.22508909 eV energy without entropy = -722.22508909 energy(sigma->0) = -722.22508909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2677018E+02 (-0.2668107E+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 = 90861.60876058 -Hartree energ DENC = -121677.32972680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.17159123 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8352.95194347 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -748.99526737 eV energy without entropy = -748.99526737 energy(sigma->0) = -748.99526737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1158485E+01 (-0.1157880E+01) number of electron 559.9999955 magnetization augmentation part 42.3126808 magnetization Broyden mixing: rms(total) = 0.12518E+02 rms(broyden)= 0.12518E+02 rms(prec ) = 0.12680E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -121677.32972680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1776.17159123 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8354.11042881 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.15375271 eV energy without entropy = -750.15375271 energy(sigma->0) = -750.15375271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7859668E+02 (-0.3543120E+02) number of electron 559.9999961 magnetization augmentation part 34.8153836 magnetization Broyden mixing: rms(total) = 0.73744E+01 rms(broyden)= 0.73743E+01 rms(prec ) = 0.73899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6499 1.6499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -122615.55606275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1836.68897770 PAW double counting = 40980.85547580 -40620.66051202 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7375.64496927 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -671.55707469 eV energy without entropy = -671.55707469 energy(sigma->0) = -671.55707469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6096282E+00 (-0.2046313E+01) number of electron 559.9999961 magnetization augmentation part 34.6389989 magnetization Broyden mixing: rms(total) = 0.13046E+01 rms(broyden)= 0.13046E+01 rms(prec ) = 0.13221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 1.0963 1.7583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -122873.86890568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1848.61298119 PAW double counting = 59210.57681212 -58851.71794672 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7127.31040327 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.94744651 eV energy without entropy = -670.94744651 energy(sigma->0) = -670.94744651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2289372E+00 (-0.1140675E+00) number of electron 559.9999961 magnetization augmentation part 34.7778505 magnetization Broyden mixing: rms(total) = 0.38193E+00 rms(broyden)= 0.38193E+00 rms(prec ) = 0.40090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 1.0332 1.6440 1.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -122953.61612617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.68479669 PAW double counting = 62563.07924519 -62205.21581150 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7048.41062942 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.71850934 eV energy without entropy = -670.71850934 energy(sigma->0) = -670.71850934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7281980E-01 (-0.2515273E-01) number of electron 559.9999961 magnetization augmentation part 34.7546201 magnetization Broyden mixing: rms(total) = 0.12120E+00 rms(broyden)= 0.12120E+00 rms(prec ) = 0.13845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.2995 1.7273 1.0557 1.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123045.68401202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.30115923 PAW double counting = 63439.70904440 -63082.57831128 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6958.15358573 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.64568955 eV energy without entropy = -670.64568955 energy(sigma->0) = -670.64568955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3214042E-01 (-0.6347827E-02) number of electron 559.9999961 magnetization augmentation part 34.7286582 magnetization Broyden mixing: rms(total) = 0.47649E-01 rms(broyden)= 0.47648E-01 rms(prec ) = 0.63909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 2.3265 1.9118 1.2861 0.9060 1.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123099.61895774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.38894807 PAW double counting = 63773.03793453 -63416.03653617 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6905.14495368 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.61354913 eV energy without entropy = -670.61354913 energy(sigma->0) = -670.61354913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1197033E-01 (-0.2264353E-02) number of electron 559.9999961 magnetization augmentation part 34.7311006 magnetization Broyden mixing: rms(total) = 0.31088E-01 rms(broyden)= 0.31088E-01 rms(prec ) = 0.44428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5690 2.3226 2.3226 1.4298 1.0241 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123128.12426474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.61677200 PAW double counting = 63767.33887570 -63410.26455037 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6876.92842725 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.60157880 eV energy without entropy = -670.60157880 energy(sigma->0) = -670.60157880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9319892E-02 (-0.1177239E-02) number of electron 559.9999961 magnetization augmentation part 34.7301635 magnetization Broyden mixing: rms(total) = 0.14564E-01 rms(broyden)= 0.14563E-01 rms(prec ) = 0.25181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 2.5857 2.5857 1.6531 1.1471 1.0023 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123161.07613747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.83630504 PAW double counting = 63725.82198816 -63368.69451499 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6844.23991551 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59225890 eV energy without entropy = -670.59225890 energy(sigma->0) = -670.59225890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1920366E-02 (-0.6249735E-03) number of electron 559.9999961 magnetization augmentation part 34.7345708 magnetization Broyden mixing: rms(total) = 0.11809E-01 rms(broyden)= 0.11808E-01 rms(prec ) = 0.17610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5656 3.0404 2.4889 1.7732 1.0512 1.0512 1.1894 1.0477 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123182.77159486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.91125838 PAW double counting = 63717.98429053 -63360.82759652 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6822.64671194 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59033854 eV energy without entropy = -670.59033854 energy(sigma->0) = -670.59033854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1511063E-02 (-0.3709008E-03) number of electron 559.9999961 magnetization augmentation part 34.7344115 magnetization Broyden mixing: rms(total) = 0.69672E-02 rms(broyden)= 0.69667E-02 rms(prec ) = 0.10501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6387 3.4729 2.5011 2.0005 1.4838 0.9543 1.0731 1.0731 1.0945 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123199.48819716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.96697023 PAW double counting = 63726.26809676 -63369.12176766 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6805.97696764 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59184960 eV energy without entropy = -670.59184960 energy(sigma->0) = -670.59184960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2418204E-02 (-0.1133799E-03) number of electron 559.9999961 magnetization augmentation part 34.7331654 magnetization Broyden mixing: rms(total) = 0.42670E-02 rms(broyden)= 0.42668E-02 rms(prec ) = 0.62057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6887 4.3817 2.5847 1.8822 1.8822 1.0490 1.0490 1.1217 1.1217 0.9075 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123211.38214958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.99188015 PAW double counting = 63724.23109949 -63367.10751988 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6794.08759385 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59426780 eV energy without entropy = -670.59426780 energy(sigma->0) = -670.59426780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1347875E-02 (-0.4034316E-04) number of electron 559.9999961 magnetization augmentation part 34.7340238 magnetization Broyden mixing: rms(total) = 0.28060E-02 rms(broyden)= 0.28059E-02 rms(prec ) = 0.40224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7315 4.9482 2.6204 2.0722 2.0722 1.2608 1.0729 0.9401 1.0322 1.0322 0.9978 0.9978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123217.95194082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.99577446 PAW double counting = 63715.26150825 -63358.14748936 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6787.51348407 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59561568 eV energy without entropy = -670.59561568 energy(sigma->0) = -670.59561568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9021277E-03 (-0.1461138E-04) number of electron 559.9999961 magnetization augmentation part 34.7344229 magnetization Broyden mixing: rms(total) = 0.18333E-02 rms(broyden)= 0.18332E-02 rms(prec ) = 0.26858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8046 5.4443 2.8829 2.3784 2.3784 1.5214 0.9750 0.9750 1.0757 1.0757 1.1055 0.9726 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123221.62865693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.99699811 PAW double counting = 63712.02144883 -63354.91744399 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6783.82887970 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59651781 eV energy without entropy = -670.59651781 energy(sigma->0) = -670.59651781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.6314591E-03 (-0.4915310E-05) number of electron 559.9999961 magnetization augmentation part 34.7347786 magnetization Broyden mixing: rms(total) = 0.10137E-02 rms(broyden)= 0.10136E-02 rms(prec ) = 0.15954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8155 6.0142 3.1277 2.5274 2.0769 1.7167 0.9651 0.9651 1.1046 1.1046 1.0585 1.0585 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123224.28732201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.99668660 PAW double counting = 63709.66104040 -63352.56251384 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6781.16505628 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59714927 eV energy without entropy = -670.59714927 energy(sigma->0) = -670.59714927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.2271637E-03 (-0.1550011E-05) number of electron 559.9999961 magnetization augmentation part 34.7347084 magnetization Broyden mixing: rms(total) = 0.59128E-03 rms(broyden)= 0.59126E-03 rms(prec ) = 0.11089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8055 6.1606 3.3782 2.4982 2.0490 1.9000 1.2124 1.2124 0.9651 0.9651 1.1167 0.9597 0.8687 0.9953 0.9953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123225.36584615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.99936525 PAW double counting = 63711.88873234 -63354.79050208 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6780.08914165 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59737643 eV energy without entropy = -670.59737643 energy(sigma->0) = -670.59737643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2965305E-03 (-0.1252306E-05) number of electron 559.9999961 magnetization augmentation part 34.7346421 magnetization Broyden mixing: rms(total) = 0.38204E-03 rms(broyden)= 0.38204E-03 rms(prec ) = 0.70672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8610 6.4793 3.8294 2.4980 2.4980 1.9298 1.5533 0.9634 0.9634 1.1174 1.1174 1.1091 1.1091 0.9413 0.9413 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123226.36866657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00085209 PAW double counting = 63712.74293927 -63355.64295716 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6779.08985645 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59767296 eV energy without entropy = -670.59767296 energy(sigma->0) = -670.59767296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.2070993E-03 (-0.7111832E-06) number of electron 559.9999961 magnetization augmentation part 34.7345683 magnetization Broyden mixing: rms(total) = 0.30370E-03 rms(broyden)= 0.30370E-03 rms(prec ) = 0.46515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9587 6.9025 4.7672 2.9266 2.5320 1.9003 1.9003 1.2734 1.2734 0.9608 0.9608 1.0598 1.0598 1.0399 0.9519 0.9150 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.10140946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00251220 PAW double counting = 63712.45718362 -63355.35579979 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6778.36038249 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59788006 eV energy without entropy = -670.59788006 energy(sigma->0) = -670.59788006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1924926E-03 (-0.4144323E-06) number of electron 559.9999961 magnetization augmentation part 34.7345886 magnetization Broyden mixing: rms(total) = 0.16310E-03 rms(broyden)= 0.16310E-03 rms(prec ) = 0.24391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9957 7.0221 5.3991 3.0835 2.6028 2.0897 2.0897 0.9635 0.9635 1.3142 1.3142 1.0906 1.0906 1.0925 0.9878 0.9878 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.50695553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00312703 PAW double counting = 63711.91350988 -63354.81177226 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6777.95599753 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59807255 eV energy without entropy = -670.59807255 energy(sigma->0) = -670.59807255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1189667E-03 (-0.2291712E-06) number of electron 559.9999961 magnetization augmentation part 34.7345956 magnetization Broyden mixing: rms(total) = 0.12818E-03 rms(broyden)= 0.12817E-03 rms(prec ) = 0.15828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0025 7.1239 5.8938 3.2189 2.5893 2.0994 2.0994 1.5097 1.3275 1.3275 0.9633 0.9633 1.0527 1.0527 1.0266 1.0266 0.9891 0.8904 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.63220885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00270527 PAW double counting = 63711.71573257 -63354.61452427 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6777.82991210 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59819152 eV energy without entropy = -670.59819152 energy(sigma->0) = -670.59819152 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.3952843E-04 (-0.2372771E-07) number of electron 559.9999961 magnetization augmentation part 34.7345807 magnetization Broyden mixing: rms(total) = 0.77278E-04 rms(broyden)= 0.77277E-04 rms(prec ) = 0.95853E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0508 7.6783 6.2134 3.3717 2.5954 2.2118 2.2118 1.6044 1.5409 1.5409 0.9617 0.9617 1.0627 1.0627 1.0653 1.0653 1.0649 0.9265 0.9133 0.9133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.67188319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00262223 PAW double counting = 63711.89212802 -63354.79095700 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6777.79015697 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59823105 eV energy without entropy = -670.59823105 energy(sigma->0) = -670.59823105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2505220E-04 ( 0.1064447E-07) number of electron 559.9999961 magnetization augmentation part 34.7345652 magnetization Broyden mixing: rms(total) = 0.35796E-04 rms(broyden)= 0.35794E-04 rms(prec ) = 0.46783E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1049 8.4140 6.6748 3.8957 2.7395 2.4632 2.0996 1.9277 1.3711 1.3711 0.9616 0.9616 1.0655 1.0655 1.1828 1.1828 1.0915 0.9418 0.9140 0.9140 0.8592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.70128645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00246766 PAW double counting = 63711.97775719 -63354.87657205 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6777.76063831 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59825610 eV energy without entropy = -670.59825610 energy(sigma->0) = -670.59825610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1067552E-04 ( 0.4322789E-07) number of electron 559.9999961 magnetization augmentation part 34.7345644 magnetization Broyden mixing: rms(total) = 0.27877E-04 rms(broyden)= 0.27877E-04 rms(prec ) = 0.32247E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1127 8.8882 6.7446 4.1047 2.9262 2.5563 1.9573 1.9573 1.5533 1.5533 0.9606 0.9606 1.0782 1.0782 1.1838 1.1838 0.9958 0.9958 1.0541 0.9608 0.8593 0.8151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.70922473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00231854 PAW double counting = 63711.99501468 -63354.89386414 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6777.75252699 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59826677 eV energy without entropy = -670.59826677 energy(sigma->0) = -670.59826677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.2622903E-05 ( 0.7257526E-07) number of electron 559.9999961 magnetization augmentation part 34.7345644 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 486.98631706 Ewald energy TEWEN = 90861.60876058 -Hartree energ DENC = -123227.71194634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1855.00224950 PAW double counting = 63711.97470307 -63354.87356700 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -6777.74972449 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -670.59826940 eV energy without entropy = -670.59826940 energy(sigma->0) = -670.59826940 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8657 2 -39.1387 3 -38.4391 4 -38.5648 5 -38.8657 6 -39.1387 7 -38.5648 8 -38.4391 9 -42.4441 10 -42.7199 11 -43.5179 12 -43.3175 13 -43.4930 14 -43.4930 15 -43.3175 16 -43.5179 17 -97.8258 18 -98.3777 19 -98.3681 20 -98.8016 21 -98.3777 22 -97.8258 23 -98.8016 24 -98.3681 25 -97.2367 26 -97.2756 27 -97.3438 28 -96.8173 29 -97.2367 30 -97.2756 31 -96.8173 32 -97.3438 33 -77.6877 34 -78.6171 35 -77.7428 36 -77.9813 37 -77.1466 38 -78.0937 39 -77.3705 40 -77.7439 41 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2.00000 137 -9.8518 2.00000 138 -9.7981 2.00000 139 -9.7346 2.00000 140 -9.6128 2.00000 141 -9.4455 2.00000 142 -9.4286 2.00000 143 -9.3606 2.00000 144 -9.3516 2.00000 145 -9.2976 2.00000 146 -9.2975 2.00000 147 -9.2862 2.00000 148 -9.2746 2.00000 149 -8.9910 2.00000 150 -8.8651 2.00000 151 -8.8282 2.00000 152 -8.7882 2.00000 153 -8.7727 2.00000 154 -8.7486 2.00000 155 -8.7355 2.00000 156 -8.5939 2.00000 157 -8.5883 2.00000 158 -8.4689 2.00000 159 -8.3334 2.00000 160 -8.1918 2.00000 161 -8.1776 2.00000 162 -8.1722 2.00000 163 -8.1390 2.00000 164 -7.9740 2.00000 165 -7.8749 2.00000 166 -7.8639 2.00000 167 -7.5632 2.00000 168 -7.5405 2.00000 169 -7.3220 2.00000 170 -7.3179 2.00000 171 -7.2332 2.00000 172 -7.2046 2.00000 173 -7.1801 2.00000 174 -7.1705 2.00000 175 -7.1258 2.00000 176 -7.0923 2.00000 177 -7.0403 2.00000 178 -7.0189 2.00000 179 -7.0128 2.00000 180 -6.9135 2.00000 181 -6.8670 2.00000 182 -6.8261 2.00000 183 -6.8164 2.00000 184 -6.7878 2.00000 185 -6.7587 2.00000 186 -6.7326 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8.57444 0.29380 -0.002644 -0.024527 -0.000928 6.85191 6.54901 0.58470 -0.004038 -0.001713 -0.003386 7.73562 9.20816 0.44751 0.012866 -0.004083 0.004617 0.94125 1.66176 0.82969 -0.000367 -0.004532 0.008595 0.49690 13.15644 1.31979 0.013390 0.010229 0.009298 2.48973 1.58212 0.70973 -0.005387 -0.001651 0.009342 2.04053 13.14180 1.31303 0.001397 0.006720 0.006515 8.29857 2.05932 3.41302 -0.000793 -0.010926 -0.002570 7.44233 14.10175 4.10410 -0.001834 -0.014651 0.001527 7.22244 3.09858 2.99427 -0.003209 0.005362 -0.000283 7.09659 12.97621 3.09045 0.012153 0.000644 0.012938 5.96539 0.40876 7.85535 0.011356 0.030296 0.004397 4.54839 0.24478 7.19375 0.012889 0.006990 -0.003587 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 0.000236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2241678065 eV energy without entropy= -680.2241678065 energy(sigma->0) = -680.22416781 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.3498585E-03 (-0.4817432E-01) number of electron 559.9999959 magnetization augmentation part 34.7306838 magnetization free energy = -0.670597916916E+03 energy without entropy= -0.670597916916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8686417E-03 (-0.1361787E-02) number of electron 559.9999959 magnetization augmentation part 34.7309522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 1.0204 free energy = -0.670598785558E+03 energy without entropy= -0.670598785558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1541446E-03 (-0.6138300E-04) number of electron 559.9999959 magnetization augmentation part 34.7310264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 1.0343 1.7393 free energy = -0.670598631414E+03 energy without entropy= -0.670598631414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3644655E-04 (-0.3420203E-04) number of electron 559.9999959 magnetization augmentation part 34.7310065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 2.0905 0.9348 0.9348 free energy = -0.670598594967E+03 energy without entropy= -0.670598594967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6455404E-05 (-0.5834897E-05) number of electron 559.9999959 magnetization augmentation part 34.7310065 magnetization free energy = -0.670598588512E+03 energy without entropy= -0.670598588512E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8644 2 -39.1383 3 -38.4384 4 -38.5621 5 -38.8644 6 -39.1383 7 -38.5621 8 -38.4384 9 -42.4467 10 -42.7114 11 -43.5225 12 -43.3121 13 -43.4918 14 -43.4918 15 -43.3121 16 -43.5225 17 -97.8260 18 -98.3833 19 -98.3607 20 -98.8038 21 -98.3833 22 -97.8260 23 -98.8038 24 -98.3607 25 -97.2346 26 -97.2769 27 -97.3415 28 -96.8146 29 -97.2346 30 -97.2769 31 -96.8146 32 -97.3415 33 -77.6758 34 -78.6150 35 -77.7371 36 -78.0036 37 -77.1439 38 -78.1021 39 -77.3766 40 -77.7519 41 -78.1637 42 -78.5256 43 -78.4338 44 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-42.1621 126 -42.3396 127 -42.2757 128 -42.1060 129 -41.5683 130 -41.5844 E-fermi : -3.4705 XC(G=0): -4.1501 alpha+bet : -3.3226 Fermi energy: -3.4704859810 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8661 2.00000 2 -31.8661 2.00000 3 -31.5874 2.00000 4 -31.5874 2.00000 5 -31.2996 2.00000 6 -31.2966 2.00000 7 -31.1619 2.00000 8 -31.1602 2.00000 9 -27.2104 2.00000 10 -27.2103 2.00000 11 -26.7663 2.00000 12 -26.7646 2.00000 13 -26.7422 2.00000 14 -26.7421 2.00000 15 -26.2465 2.00000 16 -26.2447 2.00000 17 -24.7010 2.00000 18 -24.7010 2.00000 19 -23.9579 2.00000 20 -23.9579 2.00000 21 -23.7623 2.00000 22 -23.7622 2.00000 23 -23.6179 2.00000 24 -23.5038 2.00000 25 -23.4510 2.00000 26 -23.4264 2.00000 27 -23.3857 2.00000 28 -23.3805 2.00000 29 -23.2314 2.00000 30 -23.2241 2.00000 31 -23.1981 2.00000 32 -23.1876 2.00000 33 -23.1013 2.00000 34 -23.1007 2.00000 35 -23.0244 2.00000 36 -23.0167 2.00000 37 -22.8129 2.00000 38 -22.8096 2.00000 39 -22.7293 2.00000 40 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----------------------------------------------------------------------------------------------- 0.112E-05 0.294E-05 0.199E-03 -.114E-12 0.476E-12 -.300E-11 -.799E-14 0.755E-14 -.666E-14 -.284E-06 -.562E-06 0.906E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42846 8.01429 3.93942 0.008033 -0.003975 0.002041 5.47900 8.45490 6.22282 0.004037 0.008669 0.000742 5.59916 13.30766 6.17897 -0.003678 0.000400 0.005916 5.69818 2.60166 5.74168 0.006767 0.001211 -0.003905 9.57497 0.01351 6.02131 -0.008033 0.003975 -0.002041 2.92260 15.62850 3.73790 -0.004037 -0.008669 -0.000742 2.70343 5.42614 4.21904 -0.006767 -0.001211 0.003905 2.80244 10.77574 3.78175 0.003678 -0.000400 -0.005916 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92536 4.03533 0.73202 0.006459 -0.000489 0.002275 1.78992 13.06550 8.56629 0.003599 -0.008314 0.002968 5.66821 0.34637 1.86399 -0.001300 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5.75446 0.002514 -0.015094 0.006651 7.29702 5.00450 5.62641 0.027134 0.014595 0.032057 1.60303 14.63040 9.77722 -0.029343 0.060442 -0.014025 2.44970 1.07988 9.40862 -0.000025 -0.002464 -0.022144 7.13373 10.41157 8.32288 -0.008330 -0.007249 -0.032384 6.70009 5.97327 9.62329 0.036229 0.004291 -0.018515 0.83389 10.94397 6.01745 -0.028115 0.005480 -0.055820 0.58024 5.16216 6.21864 0.013886 0.018103 0.027154 3.03545 8.26626 2.52824 -0.081729 -0.043200 -0.036242 3.85900 3.74718 1.18065 0.002714 -0.027078 0.018486 3.76720 12.50574 1.08694 -0.002943 -0.010669 0.001982 0.00916 3.99033 1.47089 0.001786 -0.015000 -0.017402 8.51576 11.55742 1.46866 0.018837 -0.001271 -0.004221 1.43985 5.85327 1.72600 -0.009121 -0.018561 -0.008554 1.24688 10.84259 1.55926 -0.009786 0.000858 0.003569 8.63059 6.25370 1.32278 0.002311 0.002583 -0.005552 9.04530 9.18059 1.59350 -0.011008 -0.014019 -0.013573 3.84481 1.39925 1.89241 -0.000390 -0.010782 0.015776 4.55444 14.78963 1.48940 0.007205 0.007258 -0.004442 5.92457 2.50458 1.75958 -0.014969 -0.004238 -0.001849 6.09437 12.92196 1.64137 0.028486 -0.005789 -0.008061 9.38406 5.42573 3.47580 0.020436 -0.008973 -0.065931 9.41590 10.59652 3.52408 0.003549 0.019842 0.011815 4.32150 3.20766 3.49763 0.014411 -0.001293 -0.012107 4.33816 13.23715 3.34884 -0.006891 -0.006129 0.039840 7.31409 15.63498 0.97547 -0.037563 -0.012778 -0.004378 5.91317 2.75419 10.79092 0.012916 -0.065244 0.000657 1.10458 3.02330 4.33431 -0.027134 -0.014595 -0.032057 0.84976 13.30905 4.20627 -0.002514 0.015094 -0.006651 5.95190 6.94792 0.55210 0.000025 0.002464 0.022144 6.79858 9.45300 0.18350 0.029343 -0.060442 0.014025 1.70151 2.05453 0.33744 -0.036229 -0.004291 0.018515 1.26788 13.67183 1.63784 0.008330 0.007249 0.032384 7.82136 2.86564 3.74208 -0.013886 -0.018103 -0.027154 7.56771 13.13943 3.94328 0.028115 -0.005480 0.055820 5.36615 15.81714 7.43249 0.081729 0.043200 0.036242 0.23572 8.21492 8.52783 -0.028016 0.004797 -0.015335 1.17066 9.42661 8.97441 0.004872 0.013552 -0.004927 2.09832 6.15239 22.35410 0.046407 -0.080573 -0.020884 3.45618 5.41193 22.17339 0.006232 -0.016935 0.001124 6.78444 10.67267 5.14417 0.007521 0.002431 -0.009600 6.70245 5.45966 4.95889 -0.012945 0.014965 -0.013125 7.30848 10.66190 6.73610 0.012226 0.005067 -0.028644 7.51084 5.69161 6.30898 -0.000066 -0.009553 -0.015691 2.09177 15.51014 9.66697 -0.018089 -0.030201 0.007704 2.73536 1.18001 8.46849 -0.010674 -0.004940 0.023039 0.66536 14.87543 9.51299 0.055207 -0.024977 0.014493 1.54989 1.47887 9.37618 0.010781 -0.002636 0.008999 7.90406 10.92647 8.64048 -0.000983 -0.004241 -0.006082 7.46037 6.36626 9.13062 -0.027280 -0.010220 0.010959 6.36100 10.94127 8.64738 -0.015184 0.000153 -0.005647 5.91213 6.44576 9.25055 -0.013687 0.009436 -0.014040 0.95936 9.98236 5.85655 0.005065 0.004055 -0.000318 0.10307 5.96901 6.54783 0.011635 -0.009132 -0.009089 1.30442 11.10716 6.86966 0.022850 0.011319 0.051209 1.17931 4.92896 6.96647 -0.018702 0.003377 -0.030202 2.43567 7.61758 2.10517 0.040656 0.029996 0.034407 3.85259 7.78268 2.76715 0.025071 -0.025958 0.015242 8.16588 15.86848 1.43289 0.028016 -0.004797 0.015335 7.23095 14.65679 0.98631 -0.004872 -0.013552 0.004927 6.30328 1.87541 10.60662 -0.046407 0.080573 0.020884 4.94542 2.61587 10.78733 -0.006232 0.016935 -0.001124 1.69915 2.56814 5.00183 0.012945 -0.014965 0.013125 1.61717 13.41073 4.81655 -0.007521 -0.002431 0.009600 0.89076 2.33619 3.65175 0.000066 0.009553 0.015691 1.09312 13.42150 3.22462 -0.012226 -0.005067 0.028644 5.66624 6.84779 1.49224 0.010674 0.004940 -0.023039 6.30983 8.57326 0.29376 0.018089 0.030201 -0.007704 6.85171 6.54893 0.58454 -0.010781 0.002636 -0.008999 7.73625 9.20797 0.44774 -0.055207 0.024977 -0.014493 0.94123 1.66154 0.83011 0.027280 0.010220 -0.010959 0.49754 13.15693 1.32024 0.000983 0.004241 0.006082 2.48947 1.58204 0.71018 0.013687 -0.009436 0.014040 2.04060 13.14213 1.31335 0.015184 -0.000153 0.005647 8.29853 2.05879 3.41289 -0.011635 0.009132 0.009089 7.44224 14.10104 4.10418 -0.005065 -0.004055 0.000318 7.22229 3.09884 2.99426 0.018702 -0.003377 0.030202 7.09718 12.97624 3.09107 -0.022850 -0.011319 -0.051209 5.96593 0.41022 7.85556 -0.040656 -0.029996 -0.034407 4.54901 0.24512 7.19357 -0.025071 0.025958 -0.015242 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000002 0.000208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2244012935 eV energy without entropy= -680.2244012935 energy(sigma->0) = -680.22440129 d Force = 0.2677611E-03[-0.198E-02, 0.251E-02] d Energy = 0.2334869E-03 0.343E-04 d Force =-0.7886663E+00[-0.794E+00,-0.784E+00] d Ewald =-0.7886675E+00 0.121E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000233 1 .order -0.000268 -0.002512 0.001976 (g-gl).g = 0.251E-02 g.g = 0.251E-02 gl.gl = 0.000E+00 g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.55966 (harmonic = 0.55966) maximal distance =0.00104767 next E = -680.224871 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2831338E-03 (-0.9365648E-02) number of electron 559.9999960 magnetization augmentation part 34.7327699 magnetization free energy = -0.670598878101E+03 energy without entropy= -0.670598878101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1624477E-03 (-0.2603222E-03) number of electron 559.9999960 magnetization augmentation part 34.7327039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 1.0137 free energy = -0.670599040548E+03 energy without entropy= -0.670599040548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2681490E-04 (-0.1238858E-04) number of electron 559.9999960 magnetization augmentation part 34.7326128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 1.0643 1.6702 free energy = -0.670599013734E+03 energy without entropy= -0.670599013733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3833891E-05 (-0.6382650E-05) number of electron 559.9999960 magnetization augmentation part 34.7326128 magnetization free energy = -0.670599009900E+03 energy without entropy= -0.670599009900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8650 2 -39.1382 3 -38.4382 4 -38.5629 5 -38.8650 6 -39.1382 7 -38.5629 8 -38.4382 9 -42.4459 10 -42.7145 11 -43.5221 12 -43.3132 13 -43.4919 14 -43.4919 15 -43.3132 16 -43.5221 17 -97.8259 18 -98.3811 19 -98.3642 20 -98.8026 21 -98.3811 22 -97.8259 23 -98.8026 24 -98.3642 25 -97.2352 26 -97.2765 27 -97.3420 28 -96.8157 29 -97.2352 30 -97.2765 31 -96.8157 32 -97.3420 33 -77.6800 34 -78.6159 35 -77.7409 36 -77.9962 37 -77.1457 38 -78.1004 39 -77.3724 40 -77.7484 41 -78.1670 42 -78.5231 43 -78.4338 44 -78.4292 45 -77.6271 46 -78.1604 47 -77.7859 48 -78.1414 49 -79.3614 50 -80.0419 51 -78.4548 52 -78.8748 53 -78.3699 54 -78.0511 55 -78.1369 56 -79.0830 57 -78.6611 58 -78.7792 59 -77.6915 60 -78.6159 61 -77.6800 62 -77.9962 63 -77.7409 64 -78.1004 65 -77.1457 66 -77.7484 67 -77.3724 68 -78.5231 69 -78.1670 70 -78.4292 71 -78.4338 72 -78.1604 73 -77.6271 74 -78.1414 75 -77.7859 76 -79.3614 77 -80.0419 78 -78.8748 79 -78.4548 80 -78.0511 81 -78.3699 82 -79.0830 83 -78.1369 84 -78.7792 85 -78.6611 86 -77.6915 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------------------------------------------------------------------------------------- Total -1.12171 0.64904 -3.08793 1.25735 0.57664 -0.53134 in kB -0.50685 0.29328 -1.39530 0.56814 0.26056 -0.24009 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 ----------------------------------------------------------------------------------------------- 0.383E+02 0.259E+02 0.214E+03 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0.005794 1.09318 13.42153 3.22453 -0.008093 -0.003499 0.017922 5.66611 6.84782 1.49211 0.008699 0.002195 -0.010337 6.30989 8.57378 0.29378 0.009125 0.006958 -0.004849 6.85180 6.54896 0.58461 -0.008194 0.000968 -0.006608 7.73597 9.20805 0.44764 -0.025483 0.012420 -0.006206 0.94124 1.66163 0.82992 0.015077 0.003418 -0.002158 0.49726 13.15672 1.32004 0.006477 0.006814 0.007625 2.48958 1.58207 0.70998 0.005417 -0.005962 0.012033 2.04057 13.14198 1.31321 0.009435 0.002785 0.006193 8.29855 2.05903 3.41295 -0.006996 0.000217 0.004188 7.44228 14.10135 4.10415 -0.003808 -0.008801 0.000784 7.22236 3.09873 2.99426 0.008903 0.000433 0.016950 7.09692 12.97622 3.09079 -0.007469 -0.006090 -0.022835 5.96569 0.40958 7.85546 -0.017944 -0.003584 -0.017512 4.54874 0.24497 7.19365 -0.008406 0.017546 -0.010261 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000002 0.000215 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2248602582 eV energy without entropy= -680.2248602582 energy(sigma->0) = -680.22486026 d Force = 0.4251658E-03[-0.198E-04, 0.870E-03] d Energy = 0.4589648E-03-0.338E-04 d Force = 0.3485055E+00[ 0.348E+00, 0.349E+00] d Ewald = 0.3485061E+00-0.598E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1493977E-03 (-0.1894155E-01) number of electron 559.9999959 magnetization augmentation part 34.7325923 magnetization free energy = -0.670599163131E+03 energy without entropy= -0.670599163131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3856260E-03 (-0.5061343E-03) number of electron 559.9999959 magnetization augmentation part 34.7327023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9645 0.9645 free energy = -0.670599548757E+03 energy without entropy= -0.670599548757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4426605E-04 (-0.1684020E-04) number of electron 559.9999959 magnetization augmentation part 34.7327315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 1.0743 1.4634 free energy = -0.670599504491E+03 energy without entropy= -0.670599504491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6917064E-05 (-0.8859725E-05) number of electron 559.9999959 magnetization augmentation part 34.7327315 magnetization free energy = -0.670599497574E+03 energy without entropy= -0.670599497574E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42863 8.01423 3.93947 0.008087 0.000139 0.000192 5.47910 8.45508 6.22285 0.004003 0.009341 0.001044 5.59910 13.30767 6.17910 -0.003682 0.000565 0.004761 5.69832 2.60169 5.74160 0.005008 0.000973 -0.003916 9.57480 0.01357 6.02126 -0.008087 -0.000139 -0.000192 2.92250 15.62832 3.73788 -0.004003 -0.009341 -0.001044 2.70328 5.42611 4.21913 -0.005008 -0.000973 0.003916 2.80250 10.77573 3.78163 0.003682 -0.000565 -0.004761 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.92536 4.03534 0.73215 0.000987 0.001317 0.001617 1.78992 13.06533 8.56636 0.003558 -0.003600 0.003469 5.66814 0.34632 1.86392 -0.001567 -0.002594 -0.001534 2.73346 7.68148 8.09681 0.001567 0.002594 0.001534 6.61168 11.01807 1.39436 -0.003558 0.003600 -0.003469 6.47624 3.99246 9.22858 -0.000987 -0.001317 -0.001617 8.49867 13.55439 7.94840 0.009957 -0.012399 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-0.004305 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000002 0.000199 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2256722212 eV energy without entropy= -680.2256722212 energy(sigma->0) = -680.22567222 d Force = 0.8026426E-03[ 0.427E-03, 0.118E-02] d Energy = 0.8119630E-03-0.932E-05 d Force =-0.2645561E+01[-0.265E+01,-0.265E+01] d Ewald =-0.2645561E+01 0.445E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000812 1 .order -0.000803 -0.001178 -0.000427 (g-gl).g = 0.241E-02 g.g = 0.246E-02 gl.gl = 0.251E-02 g(Force) = 0.246E-02 g(Stress)= 0.000E+00 ortho = 0.451E-04 gamma = 0.96133 trial = 0.47057 opt step = 0.73866 (harmonic = 0.73866) maximal distance =0.00197880 next E = -680.225785 (d E = -0.00092) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1276857E-03 (-0.6167713E-02) number of electron 559.9999959 magnetization augmentation part 34.7326501 magnetization free energy = -0.670599376805E+03 energy without entropy= -0.670599376805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1254312E-03 (-0.1723688E-03) number of electron 559.9999959 magnetization augmentation part 34.7327352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 0.9891 free energy = -0.670599502237E+03 energy without entropy= -0.670599502237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1663831E-04 (-0.6798881E-05) number of electron 559.9999959 magnetization augmentation part 34.7327669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 0.9977 1.5520 free energy = -0.670599485598E+03 energy without entropy= -0.670599485598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1406537E-05 (-0.3207527E-05) number of electron 559.9999959 magnetization augmentation part 34.7327669 magnetization free energy = -0.670599484192E+03 energy without entropy= -0.670599484192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8650 2 -39.1368 3 -38.4369 4 -38.5644 5 -38.8650 6 -39.1368 7 -38.5644 8 -38.4369 9 -42.4419 10 -42.7223 11 -43.5224 12 -43.3133 13 -43.4895 14 -43.4895 15 -43.3133 16 -43.5224 17 -97.8249 18 -98.3833 19 -98.3615 20 -98.8046 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104160.88932103469.01592************ -539.11853 218.33901 738.36748 Hartree113149.12147112752.77363************ -259.81516 28.92199 421.84437 E(xc) -2505.14407 -2507.45536 -2507.67207 -0.73842 0.27153 3.06211 Local ************************211645.16532 739.72242 -204.54197 -1058.52905 n-local -670.51583 -675.09439 -677.26179 -4.14143 6.09478 -2.43659 augment 150.26134 157.86763 166.36592 3.52380 -3.63512 -5.58622 Kinetic 10125.27180 10254.25708 10325.14865 62.62119 -45.09459 -98.00316 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.10018 -10.52057 -8.13338 -0.78496 0.30419 0.68363 ------------------------------------------------------------------------------------- Total -1.18516 0.54405 -2.81695 1.26890 0.65983 -0.59743 in kB -0.53552 0.24583 -1.27286 0.57336 0.29815 -0.26995 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and 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0.94176 1.66160 0.83014 -0.000563 -0.001275 0.004588 0.49795 13.15731 1.32064 0.005070 0.010512 0.009051 2.48959 1.58180 0.71073 0.000973 0.000215 0.007370 2.04095 13.14231 1.31365 0.009623 0.004854 0.011226 8.29827 2.05866 3.41301 -0.007028 0.000396 0.004251 7.44208 14.10054 4.10423 -0.005005 0.005650 0.004116 7.22256 3.09893 2.99486 0.003539 0.001337 0.009738 7.09707 12.97603 3.09042 -0.000929 -0.004609 -0.009393 5.96544 0.41049 7.85499 0.013759 0.027316 0.004382 4.54888 0.24584 7.19316 0.023875 -0.003603 -0.000995 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000003 0.000186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2258433174 eV energy without entropy= -680.2258433174 energy(sigma->0) = -680.22584332 d Force = 0.1469106E-03[ 0.503E-04, 0.244E-03] d Energy = 0.1710962E-03-0.242E-04 d Force =-0.1507099E+01[-0.151E+01,-0.151E+01] d Ewald =-0.1507100E+01 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3385845E-03 (-0.1276104E-01) number of electron 559.9999958 magnetization augmentation part 34.7336963 magnetization free energy = -0.670599824183E+03 energy without entropy= -0.670599824183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2630892E-03 (-0.3217788E-03) number of electron 559.9999958 magnetization augmentation part 34.7337627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 0.9132 free energy = -0.670600087272E+03 energy without entropy= -0.670600087272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2456112E-04 (-0.9073844E-05) number of electron 559.9999958 magnetization augmentation part 34.7336636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.0323 1.6702 free energy = -0.670600062711E+03 energy without entropy= -0.670600062711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3299356E-05 (-0.7566223E-05) number of electron 559.9999958 magnetization augmentation part 34.7336636 magnetization free energy = -0.670600059412E+03 energy without entropy= -0.670600059412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8650 2 -39.1361 3 -38.4360 4 -38.5643 5 -38.8650 6 -39.1361 7 -38.5643 8 -38.4360 9 -42.4388 10 -42.7221 11 -43.5238 12 -43.3141 13 -43.4885 14 -43.4885 15 -43.3141 16 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9.20872 0.44745 -0.003372 0.008620 -0.002543 0.94198 1.66157 0.83030 -0.005423 -0.003063 0.006792 0.49832 13.15772 1.32102 0.005662 0.011449 0.009763 2.48961 1.58169 0.71116 0.002359 0.000868 0.007313 2.04126 13.14253 1.31401 0.009389 0.004354 0.012944 8.29805 2.05851 3.41310 -0.003747 -0.005639 0.001753 7.44192 14.10028 4.10432 -0.003296 -0.003970 0.003390 7.22270 3.09903 2.99526 -0.000131 0.002422 0.004258 7.09712 12.97588 3.09013 0.004880 -0.003649 0.001272 5.96554 0.41128 7.85485 0.008246 0.020452 0.000459 4.54929 0.24615 7.19294 0.007638 0.005310 -0.005557 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000002 0.000174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2266407579 eV energy without entropy= -680.2266407579 energy(sigma->0) = -680.22664076 d Force = 0.7560535E-03[ 0.578E-03, 0.934E-03] d Energy = 0.7974405E-03-0.414E-04 d Force =-0.2371057E+01[-0.237E+01,-0.237E+01] d Ewald =-0.2371059E+01 0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000797 1 .order -0.000756 -0.000934 -0.000578 (g-gl).g = 0.251E-02 g.g = 0.284E-02 gl.gl = 0.246E-02 g(Force) = 0.284E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03 gamma = 1.01908 trial = 0.30832 opt step = 0.53491 (harmonic = 0.80923) maximal distance =0.00195785 next E = -680.226870 (d E = -0.00103) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9374883E-04 (-0.6929945E-02) number of electron 559.9999958 magnetization augmentation part 34.7343053 magnetization free energy = -0.670600156460E+03 energy without entropy= -0.670600156460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1443385E-03 (-0.1792516E-03) number of electron 559.9999958 magnetization augmentation part 34.7343609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 0.9156 free energy = -0.670600300798E+03 energy without entropy= -0.670600300798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1464714E-04 (-0.5301143E-05) number of electron 559.9999958 magnetization augmentation part 34.7342970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 1.0074 1.7033 free energy = -0.670600286151E+03 energy without entropy= -0.670600286151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1302578E-05 (-0.4581076E-05) number of electron 559.9999958 magnetization augmentation part 34.7342970 magnetization free energy = -0.670600284848E+03 energy without entropy= -0.670600284848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8648 2 -39.1356 3 -38.4352 4 -38.5639 5 -38.8648 6 -39.1356 7 -38.5639 8 -38.4352 9 -42.4361 10 -42.7213 11 -43.5250 12 -43.3148 13 -43.4877 14 -43.4877 15 -43.3148 16 -43.5250 17 -97.8234 18 -98.3835 19 -98.3640 20 -98.8035 21 -98.3835 22 -97.8234 23 -98.8035 24 -98.3640 25 -97.2318 26 -97.2753 27 -97.3387 28 -96.8162 29 -97.2318 30 -97.2753 31 -96.8162 32 -97.3387 33 -77.6782 34 -78.6203 35 -77.7450 36 -77.9970 37 -77.1425 38 -78.1062 39 -77.3668 40 -77.7485 41 -78.1719 42 -78.5201 43 -78.4347 44 -78.4303 45 -77.6207 46 -78.1665 47 -77.7831 48 -78.1414 49 -79.3581 50 -80.0411 51 -78.4509 52 -78.8779 53 -78.3696 54 -78.0553 55 -78.1401 56 -79.0843 57 -78.6588 58 -78.7859 59 -77.6896 60 -78.6203 61 -77.6782 62 -77.9970 63 -77.7450 64 -78.1062 65 -77.1425 66 -77.7485 67 -77.3668 68 -78.5202 69 -78.1719 70 -78.4304 71 -78.4347 72 -78.1665 73 -77.6207 74 -78.1414 75 -77.7831 76 -79.3581 77 -80.0411 78 -78.8779 79 -78.4509 80 -78.0553 81 -78.3696 82 -79.0843 83 -78.1401 84 -78.7859 85 -78.6588 86 -77.6896 87 -42.4986 88 -42.9558 89 -43.6915 90 -43.6816 91 -42.2506 92 -41.9815 93 -41.3800 94 -42.3881 95 -41.3035 96 -41.6167 97 -41.6433 98 -41.6553 99 -41.9350 100 -42.5137 101 -41.4245 102 -42.4203 103 -42.3338 104 -42.1743 105 -42.0838 106 -42.2933 107 -41.5851 108 -41.5770 109 -42.4986 110 -42.9558 111 -43.6915 112 -43.6816 113 -41.9815 114 -42.2506 115 -42.3881 116 -41.3801 117 -41.6167 118 -41.3035 119 -41.6553 120 -41.6433 121 -42.5137 122 -41.9350 123 -42.4203 124 -41.4245 125 -42.1743 126 -42.3338 127 -42.2933 128 -42.0838 129 -41.5851 130 -41.5770 E-fermi : -3.3547 XC(G=0): -4.1482 alpha+bet : -3.3226 Fermi energy: -3.3546893347 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.42942 8.01410 3.93963 0.009155 0.003939 -0.001760 5.47956 8.45590 6.22297 0.003973 0.010022 0.000058 5.59882 13.30771 6.17965 -0.002715 0.001614 0.005550 5.69890 2.60181 5.74124 0.002743 0.000725 -0.004511 9.57401 0.01370 6.02110 -0.009155 -0.003939 0.001760 2.92204 15.62750 3.73775 -0.003973 -0.010022 -0.000058 2.70270 5.42599 4.21949 -0.002743 -0.000725 0.004511 2.80279 10.77569 3.78108 0.002715 -0.001614 -0.005550 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92505 4.03549 0.73269 0.006830 -0.001449 -0.005703 1.78987 13.06481 8.56672 0.006519 0.003743 0.005554 5.66780 0.34621 1.86366 0.001535 -0.001122 0.002460 2.73381 7.68159 8.09706 -0.001535 0.001122 -0.002460 6.61173 11.01859 1.39400 -0.006519 -0.003743 -0.005554 6.47655 3.99231 9.22804 -0.006830 0.001449 0.005703 8.49868 13.55262 7.94953 -0.029956 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-0.004463 0.012077 -0.009009 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000001 0.000164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2270291573 eV energy without entropy= -680.2270291573 energy(sigma->0) = -680.22702916 d Force = 0.3459613E-03[ 0.267E-03, 0.425E-03] d Energy = 0.3883994E-03-0.424E-04 d Force =-0.1742241E+01[-0.174E+01,-0.174E+01] d Ewald =-0.1742240E+01-0.514E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5639066E-03 (-0.2762474E-01) number of electron 559.9999957 magnetization augmentation part 34.7356685 magnetization free energy = -0.670599722244E+03 energy without entropy= -0.670599722244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5708132E-03 (-0.6983821E-03) number of electron 559.9999957 magnetization augmentation part 34.7357769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 0.9171 free energy = -0.670600293058E+03 energy without entropy= -0.670600293058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5451398E-04 (-0.1993192E-04) number of electron 559.9999957 magnetization augmentation part 34.7356219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 1.0300 1.6761 free energy = -0.670600238544E+03 energy without entropy= -0.670600238544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9106647E-05 (-0.1649326E-04) number of electron 559.9999957 magnetization augmentation part 34.7354996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.0490 0.9769 0.9769 free energy = -0.670600229437E+03 energy without entropy= -0.670600229437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2043300E-05 (-0.3321804E-05) number of electron 559.9999957 magnetization augmentation part 34.7354996 magnetization free energy = -0.670600227394E+03 energy without entropy= -0.670600227394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8645 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251787 Edisp (eV): -9.62707 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 104169.51800103475.55436************ -538.81568 218.24397 738.70679 Hartree113156.95400112759.25500************ -258.41615 29.18985 421.76460 E(xc) -2505.19761 -2507.51278 -2507.72755 -0.73638 0.27235 3.06320 Local ************************211659.05524 737.62401 -204.75894 -1058.77987 n-local -670.67427 -675.10173 -677.46270 -4.20151 6.06862 -2.39284 augment 150.25306 157.89693 166.38382 3.53839 -3.64514 -5.58645 Kinetic 10125.34777 10254.54676 10325.63789 62.84862 -45.15958 -98.09235 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09984 -10.52492 -8.13860 -0.78371 0.30454 0.68495 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2272967491 eV energy without entropy= -680.2272967491 energy(sigma->0) = -680.22729675 d Force = 0.2413872E-03[-0.513E-04, 0.534E-03] d Energy = 0.2675918E-03-0.262E-04 d Force =-0.3483805E+01[-0.348E+01,-0.348E+01] d Ewald =-0.3483806E+01 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1113843E-03 (-0.4126734E-02) number of electron 559.9999957 magnetization augmentation part 34.7357465 magnetization free energy = -0.670600340821E+03 energy without entropy= -0.670600340821E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8586410E-04 (-0.9794776E-04) number of electron 559.9999957 magnetization augmentation part 34.7357287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 0.8472 free energy = -0.670600426685E+03 energy without entropy= -0.670600426685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4826492E-05 (-0.2001211E-05) number of electron 559.9999957 magnetization augmentation part 34.7357287 magnetization free energy = -0.670600421859E+03 energy without entropy= -0.670600421859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8645 2 -39.1342 3 -38.4338 4 -38.5629 5 -38.8645 6 -39.1342 7 -38.5629 8 -38.4338 9 -42.4300 10 -42.7193 11 -43.5274 12 -43.3164 13 -43.4856 14 -43.4856 15 -43.3164 16 -43.5274 17 -97.8215 18 -98.3846 19 -98.3655 20 -98.8026 21 -98.3846 22 -97.8215 23 -98.8026 24 -98.3655 25 -97.2300 26 -97.2744 27 -97.3370 28 -96.8147 29 -97.2300 30 -97.2744 31 -96.8147 32 -97.3370 33 -77.6782 34 -78.6193 35 -77.7489 36 -77.9995 37 -77.1392 38 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1.17204 9.42921 8.97350 0.006795 -0.004221 -0.007929 2.10243 6.14926 22.35249 0.009808 0.010062 -0.008020 3.45821 5.40890 22.17352 0.061058 -0.007422 -0.000036 6.78580 10.67313 5.14238 0.000693 0.001260 -0.016279 6.70205 5.46094 4.95892 0.013663 -0.000238 0.014586 7.31002 10.66257 6.73275 -0.001677 -0.000234 0.003954 7.51190 5.69265 6.30913 0.006022 0.010595 0.001672 2.09053 15.51001 9.66781 0.023771 0.033990 -0.003034 2.73397 1.17964 8.46934 0.009829 -0.004173 -0.024267 0.66802 14.87370 9.51359 -0.044184 0.009204 -0.007062 1.55119 1.47885 9.37765 -0.007972 0.003286 0.012920 7.90225 10.92451 8.63861 -0.005850 -0.013041 -0.011413 7.45909 6.36635 9.12994 0.015233 0.006535 -0.011168 6.35947 10.94028 8.64568 -0.008255 -0.002945 -0.017823 5.91193 6.44640 9.24837 -0.006643 -0.002059 -0.007721 0.96012 9.98393 5.85613 -0.000549 0.024957 -0.001925 0.10415 5.96977 6.54739 -0.003388 0.018701 0.003334 1.30429 11.10795 6.87133 -0.016759 0.002326 -0.023319 1.17854 4.92847 6.96440 0.007826 -0.004377 0.007245 2.43580 7.61432 2.10627 0.002795 -0.006499 0.007434 3.85126 7.78070 2.76845 0.028107 -0.024844 0.015610 8.16664 15.86644 1.43346 -0.025842 -0.016917 -0.007983 7.22956 14.65419 0.98722 -0.006795 0.004221 0.007929 6.29917 1.87854 10.60824 -0.009808 -0.010062 0.008020 4.94339 2.61890 10.78721 -0.061058 0.007422 0.000036 1.69955 2.56686 5.00180 -0.013663 0.000238 -0.014586 1.61580 13.41027 4.81835 -0.000693 -0.001260 0.016279 0.88970 2.33515 3.65159 -0.006022 -0.010595 -0.001672 1.09158 13.42083 3.22798 0.001677 0.000234 -0.003954 5.66763 6.84816 1.49138 -0.009829 0.004173 0.024267 6.31108 8.57339 0.29291 -0.023771 -0.033990 0.003034 6.85041 6.54895 0.58308 0.007972 -0.003286 -0.012920 7.73358 9.20970 0.44713 0.044184 -0.009204 0.007062 0.94251 1.66145 0.83078 -0.015233 -0.006535 0.011168 0.49935 13.15889 1.32212 0.005850 0.013041 0.011413 2.48968 1.58140 0.71236 0.006643 0.002059 0.007721 2.04213 13.14312 1.31504 0.008255 0.002945 0.017823 8.29745 2.05803 3.41333 0.003388 -0.018701 -0.003334 7.44149 14.09947 4.10459 0.000549 -0.024957 0.001925 7.22306 3.09933 2.99632 -0.007826 0.004377 -0.007245 7.09732 12.97545 3.08939 0.016759 -0.002326 0.023319 5.96580 0.41348 7.85445 -0.002795 0.006499 -0.007434 4.55034 0.24710 7.19227 -0.028107 0.024844 -0.015610 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000001 0.000139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2276792432 eV energy without entropy= -680.2276792432 energy(sigma->0) = -680.22767924 d Force = 0.3823569E-03[ 0.366E-03, 0.399E-03] d Energy = 0.3824942E-03-0.137E-06 d Force =-0.9150750E+00[-0.915E+00,-0.915E+00] d Ewald =-0.9150753E+00 0.344E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000382 1 .order -0.000382 -0.000399 -0.000366 (g-gl).g = 0.678E-02 g.g = 0.598E-02 gl.gl = 0.284E-02 g(Force) = 0.598E-02 g(Stress)= 0.000E+00 ortho =-0.113E-03 gamma = 2.38895 trial = 0.06980 opt step = 0.27922 (harmonic = 0.85378) maximal distance =0.00252255 next E = -680.229735 (d E = -0.00244) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2788329E-03 (-0.3707406E-01) number of electron 559.9999957 magnetization augmentation part 34.7363560 magnetization free energy = -0.670600147853E+03 energy without entropy= -0.670600147853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7328722E-03 (-0.8602164E-03) number of electron 559.9999957 magnetization augmentation part 34.7363004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 0.8512 free energy = -0.670600880725E+03 energy without entropy= -0.670600880725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4402894E-04 (-0.2098937E-04) number of electron 559.9999957 magnetization augmentation part 34.7362761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 1.1225 1.5189 free energy = -0.670600836696E+03 energy without entropy= -0.670600836696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1253493E-04 (-0.2032279E-04) number of electron 559.9999957 magnetization augmentation part 34.7362552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2619 1.9634 0.9111 0.9111 free energy = -0.670600824161E+03 energy without entropy= -0.670600824161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1628490E-05 (-0.3658492E-05) number of electron 559.9999957 magnetization augmentation part 34.7362552 magnetization free energy = -0.670600822532E+03 energy without entropy= -0.670600822532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8656 2 -39.1328 3 -38.4347 4 -38.5628 5 -38.8656 6 -39.1328 7 -38.5628 8 -38.4347 9 -42.4264 10 -42.7185 11 -43.5270 12 -43.3155 13 -43.4830 14 -43.4830 15 -43.3155 16 -43.5270 17 -97.8208 18 -98.3846 19 -98.3676 20 -98.8015 21 -98.3846 22 -97.8208 23 -98.8015 24 -98.3676 25 -97.2283 26 -97.2742 27 -97.3360 28 -96.8146 29 -97.2283 30 -97.2742 31 -96.8146 32 -97.3360 33 -77.6831 34 -78.6187 35 -77.7431 36 -78.0015 37 -77.1411 38 -78.1132 39 -77.3637 40 -77.7495 41 -78.1761 42 -78.5177 43 -78.4311 44 -78.4303 45 -77.6157 46 -78.1623 47 -77.7879 48 -78.1392 49 -79.3526 50 -80.0416 51 -78.4500 52 -78.8760 53 -78.3719 54 -78.0585 55 -78.1417 56 -79.0854 57 -78.6558 58 -78.7900 59 -77.6882 60 -78.6187 61 -77.6831 62 -78.0015 63 -77.7431 64 -78.1132 65 -77.1411 66 -77.7495 67 -77.3637 68 -78.5177 69 -78.1761 70 -78.4303 71 -78.4311 72 -78.1623 73 -77.6157 74 -78.1392 75 -77.7879 76 -79.3526 77 -80.0416 78 -78.8760 79 -78.4500 80 -78.0585 81 -78.3719 82 -79.0854 83 -78.1417 84 -78.7900 85 -78.6558 86 -77.6882 87 -42.4902 88 -42.9447 89 -43.6933 90 -43.6857 91 -42.2547 92 -41.9758 93 -41.3848 94 -42.3849 95 -41.3169 96 -41.6221 97 -41.6573 98 -41.6633 99 -41.9374 100 -42.5145 101 -41.4263 102 -42.4231 103 -42.3274 104 -42.1802 105 -42.0773 106 -42.3007 107 -41.5821 108 -41.5811 109 -42.4902 110 -42.9447 111 -43.6933 112 -43.6857 113 -41.9758 114 -42.2547 115 -42.3849 116 -41.3848 117 -41.6221 118 -41.3169 119 -41.6633 120 -41.6573 121 -42.5145 122 -41.9374 123 -42.4231 124 -41.4263 125 -42.1802 126 -42.3275 127 -42.3007 128 -42.0772 129 -41.5821 130 -41.5811 E-fermi : -3.3545 XC(G=0): -4.1498 alpha+bet : -3.3226 Fermi energy: -3.3545368944 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8607 2.00000 2 -31.8607 2.00000 3 -31.5881 2.00000 4 -31.5881 2.00000 5 -31.3004 2.00000 6 -31.2973 2.00000 7 -31.1582 2.00000 8 -31.1566 2.00000 9 -27.2169 2.00000 10 -27.2168 2.00000 11 -26.7797 2.00000 12 -26.7779 2.00000 13 -26.7345 2.00000 14 -26.7343 2.00000 15 -26.2385 2.00000 16 -26.2367 2.00000 17 -24.7157 2.00000 18 -24.7157 2.00000 19 -23.9398 2.00000 20 -23.9398 2.00000 21 -23.7678 2.00000 22 -23.7677 2.00000 23 -23.6262 2.00000 24 -23.5113 2.00000 25 -23.4601 2.00000 26 -23.4130 2.00000 27 -23.3887 2.00000 28 -23.3696 2.00000 29 -23.2391 2.00000 30 -23.2320 2.00000 31 -23.2040 2.00000 32 -23.1914 2.00000 33 -23.1249 2.00000 34 -23.1241 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183 -6.8168 2.00000 184 -6.7882 2.00000 185 -6.7570 2.00000 186 -6.7334 2.00000 187 -6.7215 2.00000 188 -6.7176 2.00000 189 -6.6810 2.00000 190 -6.6505 2.00000 191 -6.6039 2.00000 192 -6.5650 2.00000 193 -6.5293 2.00000 194 -6.5174 2.00000 195 -6.4846 2.00000 196 -6.4825 2.00000 197 -6.4431 2.00000 198 -6.4359 2.00000 199 -6.3711 2.00000 200 -6.3680 2.00000 201 -6.3607 2.00000 202 -6.3243 2.00000 203 -6.2809 2.00000 204 -6.2756 2.00000 205 -6.2244 2.00000 206 -6.2010 2.00000 207 -6.1646 2.00000 208 -6.1347 2.00000 209 -6.0809 2.00000 210 -6.0637 2.00000 211 -6.0391 2.00000 212 -6.0119 2.00000 213 -6.0059 2.00000 214 -5.9139 2.00000 215 -5.8857 2.00000 216 -5.8586 2.00000 217 -5.7990 2.00000 218 -5.7359 2.00000 219 -5.6885 2.00000 220 -5.6747 2.00000 221 -5.6313 2.00000 222 -5.6294 2.00000 223 -5.6060 2.00000 224 -5.5499 2.00000 225 -5.4931 2.00000 226 -5.4840 2.00000 227 -5.4631 2.00000 228 -5.4245 2.00000 229 -5.3937 2.00000 230 -5.2834 2.00000 231 -5.2325 2.00000 232 -5.2271 2.00000 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283 1.3566 0.00000 284 1.4519 0.00000 285 1.8478 0.00000 286 1.8515 0.00000 287 2.1309 0.00000 288 2.5093 0.00000 289 2.6680 0.00000 290 2.7247 0.00000 291 2.7568 0.00000 292 2.7703 0.00000 293 2.7885 0.00000 294 2.8856 0.00000 295 2.9508 0.00000 296 3.0323 0.00000 297 3.0594 0.00000 298 3.0725 0.00000 299 3.1575 0.00000 300 3.1977 0.00000 301 3.2121 0.00000 302 3.2595 0.00000 303 3.2878 0.00000 304 3.3091 0.00000 305 3.3414 0.00000 306 3.3623 0.00000 307 3.4475 0.00000 308 3.4810 0.00000 309 3.5007 0.00000 310 3.5386 0.00000 311 3.5732 0.00000 312 3.5763 0.00000 313 3.6251 0.00000 314 3.6337 0.00000 315 3.7099 0.00000 316 3.7136 0.00000 317 3.8037 0.00000 318 3.8508 0.00000 319 3.8862 0.00000 320 3.9588 0.00000 321 3.9614 0.00000 322 3.9815 0.00000 323 3.9967 0.00000 324 4.0475 0.00000 325 4.0775 0.00000 326 4.1417 0.00000 327 4.1534 0.00000 328 4.1599 0.00000 329 4.1639 0.00000 330 4.2231 0.00000 331 4.2423 0.00000 332 4.2811 0.00000 333 4.2892 0.00000 334 4.3213 0.00000 335 4.3290 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0.002007 0.019891 8.29713 2.05760 3.41344 0.003503 -0.019056 -0.002794 7.44123 14.09879 4.10476 0.000203 -0.025307 0.001490 7.22321 3.09955 2.99689 -0.007653 0.003083 -0.007427 7.09757 12.97519 3.08916 0.013749 -0.003832 0.018191 5.96592 0.41482 7.85415 0.000033 0.008215 -0.005645 4.55072 0.24787 7.19175 -0.024108 0.021401 -0.014580 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000003 0.000115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2286427309 eV energy without entropy= -680.2286427309 energy(sigma->0) = -680.22864273 d Force = 0.9681093E-03[ 0.838E-03, 0.110E-02] d Energy = 0.9634877E-03 0.462E-05 d Force =-0.2742281E+01[-0.274E+01,-0.274E+01] d Ewald =-0.2742283E+01 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2785750E-02 (-0.1489975E+00) number of electron 559.9999957 magnetization augmentation part 34.7375361 magnetization free energy = -0.670598038411E+03 energy without entropy= -0.670598038411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3081575E-02 (-0.3538907E-02) number of electron 559.9999956 magnetization augmentation part 34.7375317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8362 0.8362 free energy = -0.670601119986E+03 energy without entropy= -0.670601119986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1939737E-03 (-0.8202134E-04) number of electron 559.9999957 magnetization augmentation part 34.7373841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 1.1122 1.5276 free energy = -0.670600926012E+03 energy without entropy= -0.670600926012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5914756E-04 (-0.8752508E-04) number of electron 559.9999957 magnetization augmentation part 34.7372676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2368 1.8829 0.9137 0.9137 free energy = -0.670600866865E+03 energy without entropy= -0.670600866865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1050947E-04 (-0.1593293E-04) number of electron 559.9999957 magnetization augmentation part 34.7372540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 2.4690 0.9838 0.9838 0.8555 free energy = -0.670600856355E+03 energy without entropy= -0.670600856355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1830871E-05 (-0.4080499E-05) number of electron 559.9999957 magnetization augmentation part 34.7372540 magnetization free energy = -0.670600858186E+03 energy without entropy= -0.670600858186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8678 2 -39.1303 3 -38.4369 4 -38.5626 5 -38.8678 6 -39.1303 7 -38.5626 8 -38.4369 9 -42.4201 10 -42.7172 11 -43.5261 12 -43.3138 13 -43.4780 14 -43.4780 15 -43.3138 16 -43.5261 17 -97.8196 18 -98.3854 19 -98.3711 20 -98.7997 21 -98.3854 22 -97.8196 23 -98.7997 24 -98.3711 25 -97.2252 26 -97.2740 27 -97.3340 28 -96.8143 29 -97.2252 30 -97.2740 31 -96.8143 32 -97.3340 33 -77.6939 34 -78.6146 35 -77.7361 36 -78.0041 37 -77.1473 38 -78.1161 39 -77.3603 40 -77.7486 41 -78.1753 42 -78.5178 43 -78.4292 44 -78.4277 45 -77.6145 46 -78.1638 47 -77.7899 48 -78.1402 49 -79.3477 50 -80.0406 51 -78.4512 52 -78.8755 53 -78.3703 54 -78.0619 55 -78.1454 56 -79.0859 57 -78.6551 58 -78.7939 59 -77.6870 60 -78.6146 61 -77.6939 62 -78.0041 63 -77.7361 64 -78.1161 65 -77.1473 66 -77.7486 67 -77.3603 68 -78.5178 69 -78.1753 70 -78.4277 71 -78.4292 72 -78.1638 73 -77.6145 74 -78.1402 75 -77.7899 76 -79.3477 77 -80.0406 78 -78.8755 79 -78.4512 80 -78.0619 81 -78.3703 82 -79.0859 83 -78.1454 84 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-0.001622 5.59787 13.30791 6.18146 -0.001649 0.004920 0.003807 5.70064 2.60220 5.73998 -0.004168 0.000528 -0.002183 9.57132 0.01378 6.02078 -0.009447 -0.011818 0.006992 2.92054 15.62466 3.73743 -0.004189 -0.009606 0.001622 2.70096 5.42560 4.22074 0.004168 -0.000528 0.002183 2.80373 10.77549 3.77927 0.001649 -0.004920 -0.003807 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.92466 4.03578 0.73377 0.022271 -0.008761 -0.019498 1.79016 13.06364 8.56803 -0.013199 0.014523 0.011066 5.66698 0.34586 1.86314 0.010692 -0.000293 0.010230 2.73462 7.68194 8.09759 -0.010692 0.000293 -0.010230 6.61144 11.01976 1.39269 0.013199 -0.014523 -0.011066 6.47695 3.99202 9.22696 -0.022271 0.008761 0.019498 8.49696 13.54830 7.95195 0.037630 0.003436 -0.024074 8.40179 2.62396 7.96854 0.036298 -0.020497 -0.052533 3.76593 10.73465 8.05590 -0.066841 0.003108 -0.006284 3.91298 5.25958 7.84108 0.016427 0.008138 0.008390 9.60165 5.40384 1.99218 -0.036298 0.020497 0.052533 9.50647 10.53510 2.00878 -0.037630 -0.003436 0.024074 4.48862 2.76822 2.11964 -0.016427 -0.008138 -0.008390 4.63567 13.34875 1.90483 0.066841 -0.003108 0.006284 2.17944 8.09383 5.81612 0.000477 0.005061 -0.003829 8.32464 7.41172 7.25798 0.003746 -0.002014 0.003129 2.58603 14.03139 6.56988 -0.000140 0.001510 0.008630 2.80883 1.49112 6.26878 -0.000682 -0.000140 -0.002374 6.22216 15.98957 4.14461 -0.000477 -0.005061 0.003829 0.07697 0.61608 2.70275 -0.003746 0.002014 -0.003129 5.59277 6.53668 3.69195 0.000682 0.000140 0.002374 5.81557 10.05201 3.39085 0.000140 -0.001510 -0.008630 4.63464 11.58111 8.87226 -0.016379 -0.017456 0.014630 4.54500 4.28576 8.77818 0.001583 -0.013226 0.009238 9.48649 12.52040 8.49792 -0.037848 -0.000717 0.001608 8.39350 4.03686 8.49063 -0.008680 0.020404 0.021440 7.15143 13.23797 8.40238 -0.001977 -0.019315 0.032105 6.95984 2.17696 8.23384 -0.031588 0.007570 0.033806 8.95860 14.89611 8.36907 -0.000521 0.004148 0.009512 9.37065 1.77262 8.63342 0.007926 -0.022688 0.028180 3.84505 9.29354 8.47429 0.033341 0.062078 -0.009844 4.55570 6.63061 8.06110 0.009967 0.004967 -0.009356 2.30385 11.16045 8.32173 0.074883 -0.017434 -0.012263 2.47764 5.52480 8.20349 -0.028905 0.006470 0.015254 8.58526 13.47836 6.44005 0.003966 -0.008701 0.009716 8.61473 2.60387 6.48582 -0.002815 0.013091 -0.033125 4.06393 10.84792 6.61210 -0.016420 -0.020747 0.026998 4.07336 4.81791 6.46304 -0.000157 -0.016645 -0.035342 1.09057 8.45285 8.98046 -0.030106 0.027460 -0.000795 2.49392 5.26976 22.16370 -0.004846 -0.018709 0.021303 7.55583 10.76863 5.74890 0.035826 -0.009030 -0.032657 7.30131 5.00830 5.62551 -0.014656 0.019881 0.003221 1.60470 14.63247 9.77845 0.022286 -0.094507 0.022560 2.45014 1.07750 9.40922 0.013079 0.007966 0.007552 7.12957 10.41230 8.31153 -0.016187 -0.008017 0.010300 6.69844 5.97291 9.61954 0.014276 0.010682 -0.005055 0.83533 10.94825 6.01595 0.019230 -0.028860 0.009317 0.58160 5.16571 6.21589 -0.001120 -0.014819 -0.011572 3.03172 8.25998 2.53014 -0.024606 -0.007039 -0.001374 3.85660 3.74204 1.18255 -0.001583 0.013226 -0.009238 3.76696 12.50229 1.08846 0.016379 0.017456 -0.014630 0.00810 3.99094 1.47009 0.008680 -0.020404 -0.021440 8.51694 11.56300 1.46281 0.037848 0.000717 -0.001608 1.44176 5.85084 1.72688 0.031588 -0.007570 -0.033806 1.25017 10.84543 1.55834 0.001977 0.019315 -0.032105 8.63278 6.25518 1.32731 -0.007926 0.022688 -0.028180 9.04483 9.18729 1.59165 0.000521 -0.004148 -0.009512 3.84590 1.39719 1.89963 -0.009967 -0.004967 0.009356 4.55655 14.78986 1.48644 -0.033341 -0.062078 0.009844 5.92396 2.50300 1.75723 0.028905 -0.006470 -0.015254 6.09775 12.92295 1.63900 -0.074883 0.017434 0.012263 9.38870 5.42393 3.47490 0.002815 -0.013091 0.033125 9.41817 10.60504 3.52067 -0.003966 0.008701 -0.009716 4.32824 3.20989 3.49769 0.000157 0.016645 0.035342 4.33767 13.23548 3.34863 0.016420 0.020747 -0.026998 7.31103 15.63055 0.98027 0.030106 -0.027460 0.000795 5.90768 2.75804 10.79703 0.004846 0.018709 -0.021303 1.10029 3.01950 4.33521 0.014656 -0.019881 -0.003221 0.84578 13.31477 4.21183 -0.035826 0.009030 0.032657 5.95146 6.95030 0.55151 -0.013079 -0.007966 -0.007552 6.79690 9.45093 0.18227 -0.022286 0.094507 -0.022560 1.70316 2.05489 0.34118 -0.014276 -0.010682 0.005055 1.27204 13.67110 1.64920 0.016187 0.008017 -0.010300 7.82000 2.86209 3.74483 0.001120 0.014819 0.011572 7.56627 13.13515 3.94478 -0.019230 0.028860 -0.009317 5.36988 15.82342 7.43058 0.024606 0.007039 0.001374 0.23499 8.21952 8.52695 0.027208 0.018130 0.004970 1.17362 9.43187 8.97237 0.006807 -0.017813 -0.011798 2.10651 6.14714 22.35079 0.009707 0.001577 -0.013280 3.46164 5.40564 22.17364 0.024635 -0.017862 -0.001419 6.78735 10.67365 5.14022 -0.016397 -0.001510 -0.031369 6.70208 5.46219 4.95943 0.014399 0.003546 0.011618 7.31158 10.66326 6.72936 -0.010768 -0.005292 0.019040 7.51319 5.69422 6.30956 0.002347 -0.000908 -0.014413 2.08986 15.51057 9.66860 0.041983 0.052949 -0.007315 2.73292 1.17913 8.46944 0.010770 -0.007589 -0.018274 0.66944 14.87216 9.51400 -0.064798 0.014631 -0.008992 1.55227 1.47891 9.37951 -0.022850 0.008044 0.014629 7.90024 10.92212 8.63637 0.003940 -0.009247 -0.009780 7.45853 6.36673 9.12879 0.005091 0.000020 -0.002741 6.35772 10.93915 8.64343 -0.005959 -0.000353 -0.023871 5.91167 6.44688 9.24605 -0.017486 -0.000780 -0.010088 0.96087 9.98596 5.85561 0.000268 0.025921 -0.000772 0.10513 5.97107 6.54707 -0.003615 0.019071 0.001591 1.30351 11.10874 6.87203 -0.008184 0.006781 -0.008586 1.17809 4.92781 6.96269 0.007169 -0.000549 0.007719 2.43544 7.61029 2.10719 -0.006396 -0.012748 0.001272 3.85012 7.77839 2.77002 0.017511 -0.015083 0.012688 8.16661 15.86388 1.43377 -0.027208 -0.018130 -0.004970 7.22798 14.65153 0.98836 -0.006807 0.017813 0.011798 6.29509 1.88066 10.60993 -0.009707 -0.001577 0.013280 4.93996 2.62216 10.78709 -0.024635 0.017862 0.001419 1.69952 2.56561 5.00129 -0.014399 -0.003546 -0.011618 1.61425 13.40975 4.82051 0.016397 0.001510 0.031369 0.88841 2.33358 3.65117 -0.002347 0.000908 0.014413 1.09002 13.42014 3.23136 0.010768 0.005292 -0.019040 5.66868 6.84867 1.49129 -0.010770 0.007589 0.018274 6.31175 8.57283 0.29213 -0.041983 -0.052949 0.007315 6.84934 6.54889 0.58121 0.022850 -0.008044 -0.014629 7.73217 9.21124 0.44672 0.064798 -0.014631 0.008992 0.94307 1.66107 0.83193 -0.005091 -0.000020 0.002741 0.50136 13.16128 1.32435 -0.003940 0.009247 0.009780 2.48993 1.58092 0.71467 0.017486 0.000780 0.010088 2.04388 13.14425 1.31730 0.005959 0.000353 0.023871 8.29647 2.05673 3.41366 0.003615 -0.019071 -0.001591 7.44073 14.09744 4.10511 -0.000268 -0.025921 0.000772 7.22351 3.09999 2.99804 -0.007169 0.000549 -0.007719 7.09809 12.97466 3.08870 0.008184 -0.006781 0.008586 5.96616 0.41751 7.85354 0.006396 0.012748 -0.001272 4.55149 0.24941 7.19071 -0.017511 0.015083 -0.012688 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000006 0.000066 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2297983630 eV energy without entropy= -680.2297983630 energy(sigma->0) = -680.22979836 d Force = 0.1094058E-02[ 0.512E-03, 0.168E-02] d Energy = 0.1155632E-02-0.616E-04 d Force =-0.5471292E+01[-0.546E+01,-0.548E+01] d Ewald =-0.5471298E+01 0.541E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5470337E-03 (-0.2014336E-01) number of electron 559.9999957 magnetization augmentation part 34.7360479 magnetization free energy = -0.670601403389E+03 energy without entropy= -0.670601403389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4093040E-03 (-0.4896013E-03) number of electron 559.9999957 magnetization augmentation part 34.7362381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 0.9800 free energy = -0.670601812693E+03 energy without entropy= -0.670601812693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3371484E-04 (-0.1256243E-04) number of electron 559.9999957 magnetization augmentation part 34.7362544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4107 1.0726 1.7487 free energy = -0.670601778978E+03 energy without entropy= -0.670601778978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6393762E-05 (-0.8408564E-05) number of electron 559.9999957 magnetization augmentation part 34.7362544 magnetization free energy = -0.670601772585E+03 energy without entropy= -0.670601772585E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8698 2 -39.1297 3 -38.4374 4 -38.5625 5 -38.8698 6 -39.1297 7 -38.5625 8 -38.4374 9 -42.4199 10 -42.7188 11 -43.5238 12 -43.3143 13 -43.4784 14 -43.4784 15 -43.3143 16 -43.5238 17 -97.8199 18 -98.3879 19 -98.3683 20 -98.8013 21 -98.3879 22 -97.8199 23 -98.8013 24 -98.3683 25 -97.2248 26 -97.2737 27 -97.3345 28 -96.8148 29 -97.2248 30 -97.2737 31 -96.8148 32 -97.3345 33 -77.6883 34 -78.6170 35 -77.7340 36 -78.0028 37 -77.1426 38 -78.1131 39 -77.3637 40 -77.7517 41 -78.1739 42 -78.5204 43 -78.4322 44 -78.4266 45 -77.6195 46 -78.1702 47 -77.7880 48 -78.1395 49 -79.3491 50 -80.0393 51 -78.4498 52 -78.8773 53 -78.3661 54 -78.0651 55 -78.1463 56 -79.0860 57 -78.6578 58 -78.7948 59 -77.6865 60 -78.6170 61 -77.6883 62 -78.0028 63 -77.7340 64 -78.1131 65 -77.1426 66 -77.7517 67 -77.3637 68 -78.5204 69 -78.1739 70 -78.4266 71 -78.4322 72 -78.1702 73 -77.6195 74 -78.1395 75 -77.7880 76 -79.3491 77 -80.0393 78 -78.8773 79 -78.4498 80 -78.0651 81 -78.3661 82 -79.0860 83 -78.1463 84 -78.7948 85 -78.6578 86 -77.6865 87 -42.4938 88 -42.9406 89 -43.6888 90 -43.6718 91 -42.2562 92 -41.9803 93 -41.3833 94 -42.3836 95 -41.3059 96 -41.6223 97 -41.6475 98 -41.6701 99 -41.9420 100 -42.5121 101 -41.4335 102 -42.4255 103 -42.3343 104 -42.1804 105 -42.0848 106 -42.3036 107 -41.5834 108 -41.5712 109 -42.4938 110 -42.9406 111 -43.6889 112 -43.6718 113 -41.9803 114 -42.2562 115 -42.3836 116 -41.3833 117 -41.6223 118 -41.3059 119 -41.6701 120 -41.6475 121 -42.5121 122 -41.9421 123 -42.4255 124 -41.4335 125 -42.1804 126 -42.3343 127 -42.3036 128 -42.0848 129 -41.5834 130 -41.5712 E-fermi : -3.3558 XC(G=0): -4.1557 alpha+bet : -3.3226 Fermi energy: -3.3557635209 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43260 8.01412 3.93993 0.009109 0.012940 -0.006781 5.48133 8.45925 6.22333 0.003942 0.010331 -0.001378 5.59772 13.30799 6.18177 -0.002364 0.004735 0.005012 5.70086 2.60226 5.73977 -0.005163 0.000467 -0.001062 9.57083 0.01368 6.02080 -0.009109 -0.012940 0.006781 2.92027 15.62415 3.73740 -0.003942 -0.010331 0.001378 2.70075 5.42554 4.22095 0.005163 -0.000467 0.001062 2.80388 10.77541 3.77896 0.002364 -0.004735 -0.005012 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92482 4.03573 0.73373 0.018058 -0.007628 -0.018914 1.79009 13.06362 8.56834 -0.015313 0.010662 0.010465 5.66697 0.34581 1.86317 0.010336 -0.004034 0.009506 2.73464 7.68199 8.09756 -0.010336 0.004034 -0.009506 6.61151 11.01978 1.39239 0.015313 -0.010662 -0.010465 6.47678 3.99207 9.22700 -0.018058 0.007628 0.018914 8.49697 13.54771 7.95204 0.016828 -0.003907 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-0.007542 ----------------------------------------------------------------------------------- total drift: -0.000002 -0.000007 0.000049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2311620997 eV energy without entropy= -680.2311620997 energy(sigma->0) = -680.23116210 d Force = 0.1296963E-02[ 0.984E-03, 0.161E-02] d Energy = 0.1363737E-02-0.668E-04 d Force = 0.3644311E-01[ 0.366E-01, 0.363E-01] d Ewald = 0.3644154E-01 0.157E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001364 1 .order -0.001297 -0.001610 -0.000984 (g-gl).g = 0.395E-02 g.g = 0.743E-02 gl.gl = 0.598E-02 g(Force) = 0.743E-02 g(Stress)= 0.000E+00 ortho = 0.122E-02 gamma = 0.66080 trial = 0.19545 opt step = 0.34074 (harmonic = 0.50294) maximal distance =0.00186484 next E = -680.231555 (d E = -0.00176) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1001187E-03 (-0.1112997E-01) number of electron 559.9999957 magnetization augmentation part 34.7352875 magnetization free energy = -0.670601879097E+03 energy without entropy= -0.670601879097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2214554E-03 (-0.2738317E-03) number of electron 559.9999957 magnetization augmentation part 34.7354519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9864 0.9864 free energy = -0.670602100552E+03 energy without entropy= -0.670602100552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2067787E-04 (-0.7499664E-05) number of electron 559.9999957 magnetization augmentation part 34.7354764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 1.0574 1.7529 free energy = -0.670602079875E+03 energy without entropy= -0.670602079875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3407346E-05 (-0.5333433E-05) number of electron 559.9999957 magnetization augmentation part 34.7354764 magnetization free energy = -0.670602076467E+03 energy without entropy= -0.670602076467E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8721 2 -39.1292 3 -38.4377 4 -38.5626 5 -38.8721 6 -39.1292 7 -38.5626 8 -38.4377 9 -42.4201 10 -42.7206 11 -43.5220 12 -43.3147 13 -43.4789 14 -43.4789 15 -43.3147 16 -43.5220 17 -97.8202 18 -98.3895 19 -98.3668 20 -98.8022 21 -98.3895 22 -97.8202 23 -98.8022 24 -98.3668 25 -97.2247 26 -97.2738 27 -97.3348 28 -96.8155 29 -97.2247 30 -97.2738 31 -96.8155 32 -97.3348 33 -77.6841 34 -78.6178 35 -77.7341 36 -78.0010 37 -77.1402 38 -78.1114 39 -77.3646 40 -77.7541 41 -78.1720 42 -78.5231 43 -78.4352 44 -78.4261 45 -77.6224 46 -78.1766 47 -77.7859 48 -78.1396 49 -79.3498 50 -80.0388 51 -78.4497 52 -78.8786 53 -78.3632 54 -78.0682 55 -78.1470 56 -79.0858 57 -78.6600 58 -78.7959 59 -77.6855 60 -78.6178 61 -77.6841 62 -78.0010 63 -77.7341 64 -78.1114 65 -77.1402 66 -77.7541 67 -77.3646 68 -78.5231 69 -78.1720 70 -78.4261 71 -78.4352 72 -78.1766 73 -77.6224 74 -78.1396 75 -77.7859 76 -79.3498 77 -80.0388 78 -78.8786 79 -78.4497 80 -78.0682 81 -78.3632 82 -79.0858 83 -78.1470 84 -78.7959 85 -78.6600 86 -77.6855 87 -42.4984 88 -42.9440 89 -43.6873 90 -43.6675 91 -42.2540 92 -41.9839 93 -41.3797 94 -42.3856 95 -41.2956 96 -41.6224 97 -41.6384 98 -41.6709 99 -41.9421 100 -42.5124 101 -41.4343 102 -42.4250 103 -42.3405 104 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104177.27208103478.88055************ -535.46954 222.76047 738.99162 Hartree113164.97640112763.18750************ -256.38500 30.74931 421.84119 E(xc) -2505.21012 -2507.53202 -2507.73025 -0.73097 0.27813 3.06342 Local ************************211665.45640 732.09729 -210.21597 -1059.02527 n-local -670.58964 -675.02587 -677.36539 -4.17035 6.13719 -2.42119 augment 150.27240 157.92322 166.34293 3.56467 -3.67583 -5.59544 Kinetic 10125.64995 10254.93194 10324.98672 63.00231 -45.69397 -98.10980 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09739 -10.53854 -8.14446 -0.78654 0.30491 0.68707 ------------------------------------------------------------------------------------- Total -1.00817 0.87955 -2.60839 1.12186 0.64424 -0.56840 in kB -0.45555 0.39743 -1.17862 0.50692 0.29111 -0.25684 external pressure = -0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.378E+02 0.254E+02 0.215E+03 -.377E+02 -.249E+02 -.217E+03 -.865E-01 -.435E+00 0.199E+01 0.188E-03 -.384E-02 0.124E-02 -.591E+02 0.514E+02 -.310E+03 0.581E+02 -.516E+02 0.311E+03 0.950E+00 0.238E+00 -.480E+00 0.146E-02 -.343E-02 -.100E-02 0.932E+02 -.746E+02 -.360E+03 -.931E+02 0.756E+02 0.361E+03 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0.006045 -0.005964 0.94318 1.66094 0.83239 -0.006923 -0.001459 0.004490 0.50202 13.16229 1.32532 -0.000110 0.009877 0.010176 2.49031 1.58077 0.71567 0.006869 0.005413 0.005844 2.04461 13.14466 1.31850 0.016081 -0.008077 0.020510 8.29618 2.05595 3.41375 -0.004769 -0.002618 0.005982 7.44045 14.09628 4.10531 -0.006401 0.010989 0.004085 7.22355 3.10023 2.99853 -0.001447 -0.002941 -0.000132 7.09850 12.97426 3.08859 -0.000497 -0.007014 -0.004747 5.96639 0.41917 7.85319 0.013711 0.020840 0.004460 4.55161 0.25048 7.18994 0.013244 -0.003312 -0.003817 ----------------------------------------------------------------------------------- total drift: -0.000003 -0.000006 0.000037 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2317999192 eV energy without entropy= -680.2317999192 energy(sigma->0) = -680.23179992 d Force = 0.5784490E-03[ 0.425E-03, 0.732E-03] d Energy = 0.6378195E-03-0.594E-04 d Force = 0.2732695E-01[ 0.274E-01, 0.272E-01] d Ewald = 0.2732789E-01-0.940E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1150722E-02 (-0.4439432E-01) number of electron 559.9999958 magnetization augmentation part 34.7335904 magnetization free energy = -0.670600929152E+03 energy without entropy= -0.670600929152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8893272E-03 (-0.1079533E-02) number of electron 559.9999958 magnetization augmentation part 34.7339207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 0.9825 free energy = -0.670601818479E+03 energy without entropy= -0.670601818479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8117359E-04 (-0.2870606E-04) number of electron 559.9999957 magnetization augmentation part 34.7339314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 1.0696 1.7454 free energy = -0.670601737306E+03 energy without entropy= -0.670601737306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1935369E-04 (-0.2004164E-04) number of electron 559.9999957 magnetization augmentation part 34.7338602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 2.1158 0.9911 0.9911 free energy = -0.670601717952E+03 energy without entropy= -0.670601717952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1482200E-05 (-0.4078281E-05) number of electron 559.9999957 magnetization augmentation part 34.7338602 magnetization free energy = -0.670601716470E+03 energy without entropy= -0.670601716470E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8763 2 -39.1284 3 -38.4382 4 -38.5627 5 -38.8763 6 -39.1284 7 -38.5627 8 -38.4382 9 -42.4205 10 -42.7237 11 -43.5184 12 -43.3158 13 -43.4800 14 -43.4800 15 -43.3158 16 -43.5184 17 -97.8209 18 -98.3926 19 -98.3637 20 -98.8042 21 -98.3926 22 -97.8209 23 -98.8042 24 -98.3637 25 -97.2246 26 -97.2738 27 -97.3356 28 -96.8169 29 -97.2246 30 -97.2738 31 -96.8169 32 -97.3356 33 -77.6758 34 -78.6192 35 -77.7353 36 -77.9969 37 -77.1360 38 -78.1078 39 -77.3653 40 -77.7585 41 -78.1679 42 -78.5288 43 -78.4419 44 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0.042643 0.006869 7.22358 3.10044 2.99894 0.003442 -0.006071 0.006457 7.09886 12.97392 3.08849 -0.007889 -0.007161 -0.016076 5.96659 0.42058 7.85289 0.020270 0.028309 0.009499 4.55172 0.25140 7.18928 0.039284 -0.018529 0.003644 ----------------------------------------------------------------------------------- total drift: -0.000004 -0.000006 0.000015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2321075838 eV energy without entropy= -680.2321075838 energy(sigma->0) = -680.23210758 d Force = 0.2725819E-03[-0.306E-03, 0.851E-03] d Energy = 0.3076646E-03-0.351E-04 d Force = 0.5526079E-01[ 0.557E-01, 0.549E-01] d Ewald = 0.5526232E-01-0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1639764E-03 (-0.3109121E-02) number of electron 559.9999957 magnetization augmentation part 34.7344131 magnetization free energy = -0.670601881929E+03 energy without entropy= -0.670601881929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6217592E-04 (-0.7376269E-04) number of electron 559.9999957 magnetization augmentation part 34.7343562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 0.9660 free energy = -0.670601944104E+03 energy without entropy= -0.670601944104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.3647205E-05 (-0.1827028E-05) number of electron 559.9999957 magnetization augmentation part 34.7343562 magnetization free energy = -0.670601940457E+03 energy without entropy= -0.670601940457E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251768 Edisp (eV): -9.63021 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 104176.51160103478.28179************ -535.72741 223.16308 738.99673 Hartree113164.98650112762.50667************ -256.24396 31.01692 421.80695 E(xc) -2505.18928 -2507.51160 -2507.70672 -0.73167 0.27848 3.06308 Local ************************211663.80356 732.13243 -210.80744 -1058.98715 n-local -670.55394 -674.97630 -677.27957 -4.19569 6.12329 -2.42104 augment 150.27511 157.91973 166.32716 3.56758 -3.68172 -5.59646 Kinetic 10125.67110 10254.88878 10324.67447 63.09387 -45.74541 -98.10094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09628 -10.53959 -8.14393 -0.78778 0.30496 0.68671 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0.006090 1.08940 13.41988 3.23283 0.000325 0.003331 0.013840 5.66901 6.84917 1.49172 -0.001862 0.010984 -0.006513 6.31101 8.57108 0.29186 0.001144 0.040687 -0.003494 6.84932 6.54864 0.57973 -0.003548 0.003957 -0.013212 7.73307 9.21174 0.44673 -0.023506 0.019230 -0.015471 0.94326 1.66085 0.83268 -0.008055 -0.002357 0.005676 0.50243 13.16293 1.32592 0.002794 0.010273 0.010897 2.49054 1.58067 0.71629 -0.000031 0.008352 0.003136 2.04507 13.14492 1.31925 0.022926 -0.013608 0.018695 8.29600 2.05546 3.41381 -0.009978 0.007505 0.010717 7.44028 14.09556 4.10544 -0.010493 0.034405 0.006078 7.22358 3.10038 2.99883 0.002064 -0.005435 0.004844 7.09876 12.97401 3.08852 -0.006201 -0.007131 -0.013301 5.96654 0.42021 7.85297 0.018689 0.026485 0.008217 4.55169 0.25116 7.18945 0.032649 -0.014538 0.001631 ----------------------------------------------------------------------------------- total drift: -0.000004 -0.000006 0.000016 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2321551681 eV energy without entropy= -680.2321551681 energy(sigma->0) = -680.23215517 d Force = 0.4020317E-04[-0.337E-06, 0.807E-04] d Energy = 0.4758436E-04-0.738E-05 d Force =-0.1468159E-01[-0.147E-01,-0.147E-01] d Ewald =-0.1468168E-01 0.839E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5315868E-04 (-0.2950872E-01) number of electron 559.9999958 magnetization augmentation part 34.7344136 magnetization free energy = -0.670601997263E+03 energy without entropy= -0.670601997263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6319608E-03 (-0.7174938E-03) number of electron 559.9999958 magnetization augmentation part 34.7341636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 0.9662 free energy = -0.670602629224E+03 energy without entropy= -0.670602629224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4689646E-04 (-0.1618638E-04) number of electron 559.9999958 magnetization augmentation part 34.7342056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 1.0606 1.8592 free energy = -0.670602582327E+03 energy without entropy= -0.670602582327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5202783E-05 (-0.1357507E-04) number of electron 559.9999958 magnetization augmentation part 34.7342782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.0200 0.9754 0.9754 free energy = -0.670602577125E+03 energy without entropy= -0.670602577125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.8432544E-06 (-0.2510458E-05) number of electron 559.9999958 magnetization augmentation part 34.7342782 magnetization free energy = -0.670602576281E+03 energy without entropy= -0.670602576281E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8756 2 -39.1265 3 -38.4393 4 -38.5626 5 -38.8756 6 -39.1265 7 -38.5626 8 -38.4393 9 -42.4167 10 -42.7204 11 -43.5195 12 -43.3162 13 -43.4792 14 -43.4792 15 -43.3162 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9.21220 0.44653 -0.030477 0.019753 -0.017293 0.94323 1.66073 0.83305 -0.006732 -0.003910 0.006744 0.50290 13.16373 1.32669 0.001784 0.008923 0.009089 2.49079 1.58067 0.71699 0.001487 0.004982 0.005979 2.04584 13.14501 1.32029 0.013668 -0.008555 0.021009 8.29568 2.05505 3.41400 -0.009529 0.007303 0.010394 7.43996 14.09524 4.10565 -0.009610 0.023059 0.003288 7.22363 3.10047 2.99922 0.002639 -0.006019 0.003717 7.09896 12.97366 3.08827 -0.006853 -0.006441 -0.012362 5.96694 0.42164 7.85285 0.003288 0.011776 -0.002025 4.55219 0.25168 7.18897 0.012453 -0.001785 -0.003667 ----------------------------------------------------------------------------------- total drift: -0.000005 -0.000004 0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2331369164 eV energy without entropy= -680.2331369164 energy(sigma->0) = -680.23313692 d Force = 0.9782476E-03[ 0.734E-03, 0.122E-02] d Energy = 0.9817482E-03-0.350E-05 d Force =-0.1854605E+00[-0.185E+00,-0.186E+00] d Ewald =-0.1854607E+00 0.194E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000982 1 .order -0.000978 -0.001222 -0.000734 (g-gl).g = 0.624E-02 g.g = 0.457E-02 gl.gl = 0.743E-02 g(Force) = 0.457E-02 g(Stress)= 0.000E+00 ortho = 0.439E-05 gamma = 0.84066 trial = 0.26727 opt step = 0.66928 (harmonic = 0.66928) maximal distance =0.00358888 next E = -680.233686 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1232372E-02 (-0.6636340E-01) number of electron 559.9999959 magnetization augmentation part 34.7343629 magnetization free energy = -0.670601344753E+03 energy without entropy= -0.670601344753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1394992E-02 (-0.1592846E-02) number of electron 559.9999959 magnetization augmentation part 34.7340386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 0.9844 free energy = -0.670602739744E+03 energy without entropy= -0.670602739744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1020704E-03 (-0.3680289E-04) number of electron 559.9999959 magnetization augmentation part 34.7340852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.0576 1.8814 free energy = -0.670602637674E+03 energy without entropy= -0.670602637674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1350050E-04 (-0.2988360E-04) number of electron 559.9999959 magnetization augmentation part 34.7341782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.0555 0.9745 0.9745 free energy = -0.670602624174E+03 energy without entropy= -0.670602624174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2843488E-05 (-0.5881887E-05) number of electron 559.9999959 magnetization augmentation part 34.7341782 magnetization free energy = -0.670602621330E+03 energy without entropy= -0.670602621330E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8743 2 -39.1230 3 -38.4413 4 -38.5618 5 -38.8743 6 -39.1230 7 -38.5618 8 -38.4413 9 -42.4101 10 -42.7146 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without entropy= -680.2337034131 energy(sigma->0) = -680.23370341 d Force = 0.5737535E-03[ 0.432E-04, 0.110E-02] d Energy = 0.5664968E-03 0.726E-05 d Force =-0.2769896E+00[-0.276E+00,-0.278E+00] d Ewald =-0.2769899E+00 0.339E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4127839E-03 (-0.2169744E-01) number of electron 559.9999960 magnetization augmentation part 34.7348818 magnetization free energy = -0.670603036957E+03 energy without entropy= -0.670603036957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4446626E-03 (-0.5029354E-03) number of electron 559.9999960 magnetization augmentation part 34.7348443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 0.8964 free energy = -0.670603481620E+03 energy without entropy= -0.670603481620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2724350E-04 (-0.1104395E-04) number of electron 559.9999960 magnetization augmentation part 34.7348024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 1.0335 1.6737 free energy = -0.670603454377E+03 energy without entropy= -0.670603454377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4678564E-05 (-0.1032466E-04) number of electron 559.9999960 magnetization augmentation part 34.7348107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 1.8925 0.9244 0.9244 free energy = -0.670603449698E+03 energy without entropy= -0.670603449698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1061489E-05 (-0.1715756E-05) number of electron 559.9999960 magnetization augmentation part 34.7348107 magnetization free energy = -0.670603448637E+03 energy without entropy= -0.670603448637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -39.1213 3 -38.4428 4 -38.5609 5 -38.8744 6 -39.1213 7 -38.5609 8 -38.4428 9 -42.4090 10 -42.7130 11 -43.5195 12 -43.3181 13 -43.4776 14 -43.4776 15 -43.3181 16 -43.5195 17 -97.8218 18 -98.3954 19 -98.3579 20 -98.8036 21 -98.3954 22 -97.8218 23 -98.8036 24 -98.3579 25 -97.2238 26 -97.2702 27 -97.3335 28 -96.8132 29 -97.2238 30 -97.2702 31 -96.8132 32 -97.3335 33 -77.6776 34 -78.6183 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0.23588 8.22473 8.52589 -0.003084 0.010945 -0.011186 1.17650 9.43555 8.96937 0.006710 0.017192 -0.011707 2.11338 6.14371 22.34678 0.011961 -0.004063 -0.015312 3.46682 5.39862 22.17357 0.039983 -0.014926 -0.001931 6.78909 10.67436 5.13443 0.021850 0.002095 -0.009493 6.70293 5.46505 4.96052 0.002039 0.013588 -0.004328 7.31310 10.66369 6.72491 0.003841 -0.006514 -0.038722 7.51535 5.69690 6.30900 0.006766 0.015254 0.002015 2.09135 15.51231 9.66943 -0.014228 -0.052083 0.003391 2.73219 1.17741 8.46873 -0.006445 -0.004774 0.001228 0.66867 14.86996 9.51483 0.023954 -0.009483 0.016251 1.55254 1.47928 9.38362 0.005348 -0.002506 0.000955 7.89759 10.91773 8.63214 -0.004329 -0.007625 -0.006801 7.45848 6.36741 9.12672 0.001964 0.006528 -0.008516 6.35393 10.93817 8.63779 0.003638 0.001264 -0.023493 5.91019 6.44712 9.24201 -0.003060 0.001826 -0.011833 0.96246 9.98886 5.85458 0.007415 0.004565 0.003122 0.10676 5.97368 6.54617 0.005257 -0.000631 -0.006521 1.30226 11.11062 6.87312 0.004374 0.003724 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-0.001264 0.023493 8.29484 2.05412 3.41456 -0.005257 0.000631 0.006521 7.43914 14.09454 4.10614 -0.007415 -0.004565 -0.003122 7.22379 3.10062 3.00015 0.000212 -0.006145 -0.003743 7.09934 12.97278 3.08760 -0.004374 -0.003724 -0.002715 5.96771 0.42494 7.85241 -0.013047 -0.000872 -0.011773 4.55323 0.25306 7.18772 -0.015373 0.017464 -0.010431 ----------------------------------------------------------------------------------- total drift: -0.000008 -0.000000 -0.000025 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2348079807 eV energy without entropy= -680.2348079807 energy(sigma->0) = -680.23480798 d Force = 0.1109662E-02[ 0.990E-03, 0.123E-02] d Energy = 0.1104568E-02 0.509E-05 d Force =-0.7566885E-01[-0.739E-01,-0.775E-01] d Ewald =-0.7566955E-01 0.700E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001105 1 .order -0.001110 -0.001230 -0.000990 (g-gl).g = 0.600E-02 g.g = 0.689E-02 gl.gl = 0.457E-02 g(Force) = 0.689E-02 g(Stress)= 0.000E+00 ortho = 0.107E-03 gamma = 1.31290 trial = 0.17497 opt step = 0.69988 (harmonic = 0.89743) maximal distance =0.00514185 next E = -680.236857 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2596008E-02 (-0.1955881E+00) number of electron 559.9999964 magnetization augmentation part 34.7370730 magnetization free energy = -0.670600853690E+03 energy without entropy= -0.670600853690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3989394E-02 (-0.4503429E-02) number of electron 559.9999964 magnetization augmentation part 34.7371128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8863 0.8863 free energy = -0.670604843083E+03 energy without entropy= -0.670604843083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2392704E-03 (-0.1052941E-03) number of electron 559.9999964 magnetization augmentation part 34.7367964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 1.0486 1.6298 free energy = -0.670604603813E+03 energy without entropy= -0.670604603813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6867895E-04 (-0.9881630E-04) number of electron 559.9999964 magnetization augmentation part 34.7367577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2316 1.9139 0.8904 0.8904 free energy = -0.670604535134E+03 energy without entropy= -0.670604535134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1093109E-04 (-0.1707815E-04) number of electron 559.9999964 magnetization augmentation part 34.7366967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 2.3204 0.9934 0.9934 0.8577 free energy = -0.670604524203E+03 energy without entropy= -0.670604524203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6780247E-06 (-0.5337005E-05) number of electron 559.9999964 magnetization augmentation part 34.7366967 magnetization free energy = -0.670604524881E+03 energy without entropy= -0.670604524881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8756 2 -39.1180 3 -38.4477 4 -38.5579 5 -38.8756 6 -39.1180 7 -38.5579 8 -38.4477 9 -42.4073 10 -42.7089 11 -43.5181 12 -43.3208 13 -43.4780 14 -43.4780 15 -43.3208 16 -43.5181 17 -97.8232 18 -98.3920 19 -98.3590 20 -98.8005 21 -98.3920 22 -97.8232 23 -98.8005 24 -98.3590 25 -97.2252 26 -97.2688 27 -97.3336 28 -96.8108 29 -97.2251 30 -97.2688 31 -96.8108 32 -97.3336 33 -77.6796 34 -78.6145 35 -77.7398 36 -77.9989 37 -77.1386 38 -78.1139 39 -77.3725 40 -77.7581 41 -78.1618 42 -78.5125 43 -78.4315 44 -78.4275 45 -77.6238 46 -78.1750 47 -77.7855 48 -78.1420 49 -79.3418 50 -80.0483 51 -78.4510 52 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0.00000 294 2.8881 0.00000 295 2.9273 0.00000 296 3.0395 0.00000 297 3.0510 0.00000 298 3.0705 0.00000 299 3.1536 0.00000 300 3.1928 0.00000 301 3.2140 0.00000 302 3.2619 0.00000 303 3.2775 0.00000 304 3.3129 0.00000 305 3.3363 0.00000 306 3.3616 0.00000 307 3.4423 0.00000 308 3.4816 0.00000 309 3.4995 0.00000 310 3.5442 0.00000 311 3.5719 0.00000 312 3.5751 0.00000 313 3.6162 0.00000 314 3.6278 0.00000 315 3.7066 0.00000 316 3.7073 0.00000 317 3.7863 0.00000 318 3.8468 0.00000 319 3.8844 0.00000 320 3.9561 0.00000 321 3.9570 0.00000 322 3.9826 0.00000 323 4.0010 0.00000 324 4.0351 0.00000 325 4.0759 0.00000 326 4.1404 0.00000 327 4.1507 0.00000 328 4.1590 0.00000 329 4.1603 0.00000 330 4.2323 0.00000 331 4.2540 0.00000 332 4.2784 0.00000 333 4.2820 0.00000 334 4.3092 0.00000 335 4.3280 0.00000 336 4.3765 0.00000 337 4.3805 0.00000 338 4.3936 0.00000 339 4.4166 0.00000 340 4.4572 0.00000 341 4.4944 0.00000 342 4.5122 0.00000 343 4.5358 0.00000 344 4.5653 0.00000 345 4.6054 0.00000 346 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-0.027733 -0.005170 3.84753 7.77295 2.77456 0.007679 -0.017493 0.006464 8.16588 15.85599 1.43593 -0.030936 -0.013855 -0.006777 7.22362 14.64534 0.99313 -0.007777 0.013869 0.008945 6.28468 1.88611 10.61632 0.001943 -0.033569 0.007250 4.93208 2.63303 10.78728 -0.038621 0.011907 0.001374 1.69835 2.56087 4.99998 -0.012028 -0.002304 -0.004749 1.61104 13.40863 4.82927 -0.008168 0.001327 0.014639 0.88508 2.32917 3.65196 -0.005626 -0.003908 0.004379 1.08767 13.41965 3.23895 0.008035 0.013916 0.018800 5.66981 6.85146 1.49210 0.011522 -0.002532 0.009952 6.31008 8.57249 0.29074 -0.009921 -0.013748 0.005531 6.84867 6.54852 0.57500 0.008695 -0.005944 0.010026 7.73205 9.21513 0.44487 0.029974 -0.024440 -0.004160 0.94293 1.65993 0.83519 0.006329 -0.007394 0.008237 0.50523 13.16791 1.33075 0.015989 0.009909 0.006729 2.49214 1.58069 0.72077 0.001182 -0.007406 0.016632 2.04967 13.14544 1.32623 -0.014960 -0.001316 0.020148 8.29379 2.05322 3.41532 0.005777 -0.018148 -0.004301 7.43811 14.09388 4.10666 -0.004219 -0.037193 -0.009589 7.22402 3.10068 3.00120 -0.009745 -0.003117 -0.022359 7.09964 12.97173 3.08670 0.006184 0.001194 0.022293 5.96823 0.42838 7.85165 0.007033 0.027733 0.005170 4.55407 0.25485 7.18617 -0.007679 0.017493 -0.006464 ----------------------------------------------------------------------------------- total drift: -0.000012 0.000005 -0.000047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2367172231 eV energy without entropy= -680.2367172231 energy(sigma->0) = -680.23671722 d Force = 0.1849761E-02[ 0.730E-03, 0.297E-02] d Energy = 0.1909242E-02-0.595E-04 d Force =-0.2056071E+00[-0.190E+00,-0.222E+00] d Ewald =-0.2056135E+00 0.645E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5021133E-03 (-0.2089129E-01) number of electron 559.9999966 magnetization augmentation part 34.7374589 magnetization free energy = -0.670604022090E+03 energy without entropy= -0.670604022090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4303392E-03 (-0.4837897E-03) number of electron 559.9999966 magnetization augmentation part 34.7374250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8998 0.8998 free energy = -0.670604452429E+03 energy without entropy= -0.670604452429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2592828E-04 (-0.1050053E-04) number of electron 559.9999966 magnetization augmentation part 34.7373748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 1.0297 1.7145 free energy = -0.670604426501E+03 energy without entropy= -0.670604426501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3632704E-05 (-0.9737517E-05) number of electron 559.9999966 magnetization augmentation part 34.7373748 magnetization free energy = -0.670604422868E+03 energy without entropy= -0.670604422868E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8759 2 -39.1168 3 -38.4494 4 -38.5566 5 -38.8759 6 -39.1168 7 -38.5566 8 -38.4494 9 -42.4070 10 -42.7074 11 -43.5175 12 -43.3218 13 -43.4779 14 -43.4779 15 -43.3218 16 -43.5175 17 -97.8238 18 -98.3908 19 -98.3593 20 -98.7993 21 -98.3908 22 -97.8238 23 -98.7993 24 -98.3593 25 -97.2254 26 -97.2680 27 -97.3339 28 -96.8097 29 -97.2254 30 -97.2680 31 -96.8097 32 -97.3339 33 -77.6791 34 -78.6148 35 -77.7374 36 -77.9979 37 -77.1350 38 -78.1123 39 -77.3775 40 -77.7576 41 -78.1632 42 -78.5098 43 -78.4286 44 -78.4273 45 -77.6269 46 -78.1728 47 -77.7885 48 -78.1400 49 -79.3400 50 -80.0495 51 -78.4512 52 -78.8664 53 -78.3763 54 -78.0720 55 -78.1479 56 -79.0790 57 -78.6589 58 -78.8004 59 -77.6820 60 -78.6148 61 -77.6791 62 -77.9979 63 -77.7374 64 -78.1123 65 -77.1350 66 -77.7576 67 -77.3775 68 -78.5098 69 -78.1632 70 -78.4273 71 -78.4286 72 -78.1728 73 -77.6269 74 -78.1400 75 -77.7886 76 -79.3400 77 -80.0495 78 -78.8664 79 -78.4512 80 -78.0720 81 -78.3763 82 -79.0790 83 -78.1479 84 -78.8004 85 -78.6589 86 -77.6820 87 -42.4766 88 -42.9221 89 -43.7129 90 -43.6888 91 -42.2523 92 -41.9663 93 -41.3802 94 -42.3742 95 -41.3195 96 -41.6273 97 -41.6659 98 -41.6854 99 -41.9404 100 -42.5030 101 -41.4268 102 -42.4197 103 -42.3244 104 -42.1901 105 -42.0790 106 -42.3202 107 -41.5818 108 -41.5704 109 -42.4766 110 -42.9221 111 -43.7129 112 -43.6888 113 -41.9664 114 -42.2523 115 -42.3741 116 -41.3802 117 -41.6273 118 -41.3195 119 -41.6854 120 -41.6659 121 -42.5030 122 -41.9404 123 -42.4197 124 -41.4268 125 -42.1901 126 -42.3244 127 -42.3202 128 -42.0790 129 -41.5818 130 -41.5704 E-fermi : -3.3626 XC(G=0): -4.1608 alpha+bet : -3.3226 Fermi energy: -3.3625562401 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8451 2.00000 2 -31.8451 2.00000 3 -31.5976 2.00000 4 -31.5976 2.00000 5 -31.2946 2.00000 6 -31.2915 2.00000 7 -31.1724 2.00000 8 -31.1707 2.00000 9 -27.2073 2.00000 10 -27.2072 2.00000 11 -26.7714 2.00000 12 -26.7697 2.00000 13 -26.7493 2.00000 14 -26.7492 2.00000 15 -26.2423 2.00000 16 -26.2404 2.00000 17 -24.7269 2.00000 18 -24.7269 2.00000 19 -23.9247 2.00000 20 -23.9247 2.00000 21 -23.7588 2.00000 22 -23.7587 2.00000 23 -23.6274 2.00000 24 -23.5145 2.00000 25 -23.4567 2.00000 26 -23.4138 2.00000 27 -23.3868 2.00000 28 -23.3693 2.00000 29 -23.2327 2.00000 30 -23.2264 2.00000 31 -23.2064 2.00000 32 -23.1934 2.00000 33 -23.1302 2.00000 34 -23.1293 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183 -6.8167 2.00000 184 -6.7854 2.00000 185 -6.7541 2.00000 186 -6.7333 2.00000 187 -6.7211 2.00000 188 -6.7139 2.00000 189 -6.6786 2.00000 190 -6.6525 2.00000 191 -6.5977 2.00000 192 -6.5634 2.00000 193 -6.5285 2.00000 194 -6.5175 2.00000 195 -6.4857 2.00000 196 -6.4822 2.00000 197 -6.4401 2.00000 198 -6.4339 2.00000 199 -6.3740 2.00000 200 -6.3691 2.00000 201 -6.3630 2.00000 202 -6.3262 2.00000 203 -6.2833 2.00000 204 -6.2742 2.00000 205 -6.2222 2.00000 206 -6.2004 2.00000 207 -6.1623 2.00000 208 -6.1352 2.00000 209 -6.0809 2.00000 210 -6.0643 2.00000 211 -6.0389 2.00000 212 -6.0063 2.00000 213 -6.0007 2.00000 214 -5.9076 2.00000 215 -5.8917 2.00000 216 -5.8640 2.00000 217 -5.8020 2.00000 218 -5.7423 2.00000 219 -5.6889 2.00000 220 -5.6757 2.00000 221 -5.6357 2.00000 222 -5.6300 2.00000 223 -5.6093 2.00000 224 -5.5486 2.00000 225 -5.4933 2.00000 226 -5.4880 2.00000 227 -5.4639 2.00000 228 -5.4257 2.00000 229 -5.4024 2.00000 230 -5.2912 2.00000 231 -5.2281 2.00000 232 -5.2214 2.00000 233 -5.2175 2.00000 234 -5.2006 2.00000 235 -5.1586 2.00000 236 -5.1263 2.00000 237 -5.0743 2.00000 238 -5.0528 2.00000 239 -5.0333 2.00000 240 -5.0220 2.00000 241 -4.9685 2.00000 242 -4.9513 2.00000 243 -4.9022 2.00000 244 -4.8995 2.00000 245 -4.8858 2.00000 246 -4.8805 2.00000 247 -4.8672 2.00000 248 -4.8522 2.00000 249 -4.8016 2.00000 250 -4.7999 2.00000 251 -4.7798 2.00000 252 -4.7669 2.00000 253 -4.7383 2.00000 254 -4.7372 2.00000 255 -4.7094 2.00000 256 -4.6986 2.00000 257 -4.6887 2.00000 258 -4.6807 2.00000 259 -4.6354 2.00000 260 -4.6243 2.00000 261 -4.4838 2.00000 262 -4.4795 2.00000 263 -4.4655 2.00000 264 -4.4557 2.00000 265 -4.3799 2.00000 266 -4.3669 2.00000 267 -4.3638 2.00000 268 -4.3498 2.00000 269 -4.3268 2.00000 270 -4.3208 2.00000 271 -4.2527 2.00000 272 -4.2149 2.00000 273 -4.1602 2.00000 274 -4.1437 2.00000 275 -4.1176 2.00000 276 -4.1135 2.00000 277 -3.9820 2.00000 278 -3.9681 2.00000 279 -3.7063 2.00000 280 -3.6995 2.00000 281 0.7167 0.00000 282 0.9406 0.00000 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-0.012524 0.003247 -0.000520 5.59291 6.53881 3.69438 0.003076 0.003761 -0.002065 5.81529 10.05032 3.38441 0.003315 0.004754 -0.008031 4.63099 11.58275 8.87437 0.030905 0.030477 0.004792 4.54613 4.28989 8.77672 -0.020975 -0.006702 -0.003963 9.48101 12.51197 8.50503 0.048969 0.004257 0.000257 8.39444 4.03535 8.49300 0.015230 0.020952 0.002127 7.15061 13.23177 8.40925 0.016676 0.022457 -0.005840 6.95677 2.18168 8.23757 -0.000562 -0.019684 -0.016335 8.95961 14.88905 8.37209 0.010263 0.011627 -0.003541 9.36755 1.76790 8.63012 -0.013534 0.005843 -0.031559 3.84870 9.29834 8.47671 -0.000869 -0.077178 0.008360 4.55645 6.63286 8.05067 -0.016577 -0.035408 -0.009270 2.30466 11.16045 8.32311 -0.020130 0.005922 -0.003783 2.47721 5.52793 8.20818 -0.010711 0.008402 -0.007552 8.58403 13.46779 6.44451 -0.006473 0.025279 0.028647 8.60966 2.60717 6.48075 -0.009904 -0.021554 0.109114 4.06020 10.84615 6.61396 0.015062 0.020316 -0.049408 4.06528 4.81335 6.46068 -0.011442 -0.002189 0.016801 1.09215 8.45980 8.97811 -0.047020 0.035068 -0.008260 2.50236 5.26230 22.16219 0.000332 -0.060854 -0.000402 7.56205 10.75806 5.73889 0.003693 -0.010141 -0.003930 7.30404 5.01313 5.62529 -0.024041 0.015674 -0.002141 1.60637 14.63168 9.78094 0.016414 -0.082003 0.026264 2.45075 1.07754 9.40939 0.027743 -0.008738 0.026358 7.12293 10.41048 8.30044 -0.015413 -0.000275 0.007970 6.69684 5.97568 9.61438 0.013183 -0.004450 0.007766 0.83887 10.95259 6.01473 0.023080 -0.052342 0.014447 0.58228 5.16871 6.21342 -0.000954 -0.028495 -0.022292 3.02628 8.24930 2.53371 -0.003288 0.024302 0.016403 3.85547 3.73791 1.18401 0.020975 0.006702 0.003963 3.77061 12.50065 1.08635 -0.030905 -0.030477 -0.004792 0.00716 3.99245 1.46772 -0.015230 -0.020952 -0.002127 8.52242 11.57143 1.45569 -0.048969 -0.004257 -0.000257 1.44483 5.84612 1.72316 0.000562 0.019684 0.016335 1.25100 10.85163 1.55147 -0.016676 -0.022457 0.005840 8.63588 6.25990 1.33060 0.013534 -0.005843 0.031559 9.04382 9.19435 1.58864 -0.010263 -0.011627 0.003541 3.84515 1.39494 1.91005 0.016577 0.035408 0.009270 4.55290 14.78506 1.48402 0.000869 0.077178 -0.008360 5.92439 2.49987 1.75255 0.010711 -0.008402 0.007552 6.09694 12.92295 1.63761 0.020130 -0.005922 0.003783 9.39377 5.42063 3.47997 0.009904 0.021554 -0.109114 9.41940 10.61561 3.51621 0.006473 -0.025279 -0.028647 4.33632 3.21445 3.50005 0.011442 0.002189 -0.016801 4.34140 13.23725 3.34676 -0.015062 -0.020316 0.049408 7.30945 15.62360 0.98262 0.047020 -0.035068 0.008260 5.89924 2.76550 10.79854 -0.000332 0.060854 0.000402 1.09756 3.01467 4.33543 0.024041 -0.015674 0.002141 0.83955 13.32534 4.22183 -0.003693 0.010141 0.003930 5.95086 6.95026 0.55133 -0.027743 0.008738 -0.026358 6.79523 9.45172 0.17979 -0.016414 0.082003 -0.026264 1.70477 2.05212 0.34634 -0.013183 0.004450 -0.007766 1.27867 13.67292 1.66028 0.015413 0.000275 -0.007970 7.81932 2.85909 3.74730 0.000954 0.028495 0.022292 7.56273 13.13081 3.94600 -0.023080 0.052342 -0.014447 5.37532 15.83410 7.42701 0.003288 -0.024302 -0.016403 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-0.001371 0.018921 8.29345 2.05293 3.41557 0.009383 -0.024348 -0.007902 7.43778 14.09367 4.10683 -0.003125 -0.047658 -0.011728 7.22409 3.10069 3.00154 -0.013072 -0.001999 -0.028553 7.09973 12.97139 3.08640 0.009606 0.002804 0.030157 5.96840 0.42950 7.85140 0.013155 0.036646 0.010514 4.55435 0.25543 7.18566 -0.004631 0.016969 -0.004973 ----------------------------------------------------------------------------------- total drift: -0.000012 0.000006 -0.000055 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2368871891 eV energy without entropy= -680.2368871891 energy(sigma->0) = -680.23688719 d Force = 0.9570875E-04[-0.466E-04, 0.238E-03] d Energy = 0.1699660E-03-0.743E-04 d Force =-0.6009337E-01[-0.584E-01,-0.618E-01] d Ewald =-0.6009344E-01 0.667E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3022549E-03 (-0.3437575E-01) number of electron 559.9999967 magnetization augmentation part 34.7370280 magnetization free energy = -0.670604728755E+03 energy without entropy= -0.670604728755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7095015E-03 (-0.8408500E-03) number of electron 559.9999967 magnetization augmentation part 34.7371481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 0.8954 free energy = -0.670605438257E+03 energy without entropy= -0.670605438257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5435441E-04 (-0.2285160E-04) number of electron 559.9999967 magnetization augmentation part 34.7372304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 1.0314 1.7069 free energy = -0.670605383903E+03 energy without entropy= -0.670605383903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5426395E-05 (-0.2007425E-04) number of electron 559.9999967 magnetization augmentation part 34.7371301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.0602 0.9637 0.9637 free energy = -0.670605378476E+03 energy without entropy= -0.670605378476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1548120E-05 (-0.4080458E-05) number of electron 559.9999967 magnetization augmentation part 34.7371301 magnetization free energy = -0.670605376928E+03 energy without entropy= -0.670605376928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8764 2 -39.1156 3 -38.4521 4 -38.5551 5 -38.8764 6 -39.1156 7 -38.5551 8 -38.4521 9 -42.4097 10 -42.7088 11 -43.5156 12 -43.3214 13 -43.4779 14 -43.4779 15 -43.3214 16 -43.5156 17 -97.8253 18 -98.3875 19 -98.3624 20 -98.7969 21 -98.3875 22 -97.8253 23 -98.7969 24 -98.3624 25 -97.2252 26 -97.2674 27 -97.3338 28 -96.8084 29 -97.2252 30 -97.2674 31 -96.8084 32 -97.3338 33 -77.6826 34 -78.6118 35 -77.7400 36 -77.9931 37 -77.1416 38 -78.1093 39 -77.3738 40 -77.7525 41 -78.1656 42 -78.5110 43 -78.4319 44 -78.4233 45 -77.6284 46 -78.1757 47 -77.7884 48 -78.1377 49 -79.3389 50 -80.0497 51 -78.4555 52 -78.8648 53 -78.3773 54 -78.0710 55 -78.1491 56 -79.0777 57 -78.6613 58 -78.8004 59 -77.6796 60 -78.6118 61 -77.6826 62 -77.9931 63 -77.7400 64 -78.1093 65 -77.1416 66 -77.7525 67 -77.3738 68 -78.5110 69 -78.1656 70 -78.4233 71 -78.4319 72 -78.1757 73 -77.6284 74 -78.1377 75 -77.7884 76 -79.3389 77 -80.0497 78 -78.8648 79 -78.4555 80 -78.0710 81 -78.3773 82 -79.0777 83 -78.1491 84 -78.8004 85 -78.6613 86 -77.6796 87 -42.4779 88 -42.9217 89 -43.7087 90 -43.6847 91 -42.2555 92 -41.9655 93 -41.3869 94 -42.3717 95 -41.3217 96 -41.6253 97 -41.6667 98 -41.6833 99 -41.9421 100 -42.5015 101 -41.4302 102 -42.4174 103 -42.3313 104 -42.1879 105 -42.0813 106 -42.3190 107 -41.5784 108 -41.5660 109 -42.4779 110 -42.9217 111 -43.7087 112 -43.6847 113 -41.9655 114 -42.2554 115 -42.3717 116 -41.3869 117 -41.6253 118 -41.3217 119 -41.6833 120 -41.6667 121 -42.5015 122 -41.9421 123 -42.4174 124 -41.4302 125 -42.1879 126 -42.3313 127 -42.3190 128 -42.0813 129 -41.5784 130 -41.5660 E-fermi : -3.3640 XC(G=0): -4.1626 alpha+bet : -3.3226 Fermi energy: -3.3639520140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8439 2.00000 2 -31.8439 2.00000 3 -31.5980 2.00000 4 -31.5980 2.00000 5 -31.2931 2.00000 6 -31.2900 2.00000 7 -31.1750 2.00000 8 -31.1734 2.00000 9 -27.2074 2.00000 10 -27.2073 2.00000 11 -26.7723 2.00000 12 -26.7705 2.00000 13 -26.7458 2.00000 14 -26.7457 2.00000 15 -26.2439 2.00000 16 -26.2420 2.00000 17 -24.7239 2.00000 18 -24.7238 2.00000 19 -23.9249 2.00000 20 -23.9249 2.00000 21 -23.7568 2.00000 22 -23.7567 2.00000 23 -23.6261 2.00000 24 -23.5131 2.00000 25 -23.4552 2.00000 26 -23.4179 2.00000 27 -23.3851 2.00000 28 -23.3734 2.00000 29 -23.2316 2.00000 30 -23.2253 2.00000 31 -23.2104 2.00000 32 -23.1973 2.00000 33 -23.1305 2.00000 34 -23.1297 2.00000 35 -23.0245 2.00000 36 -23.0165 2.00000 37 -22.8202 2.00000 38 -22.8173 2.00000 39 -22.7320 2.00000 40 -22.7275 2.00000 41 -22.7003 2.00000 42 -22.6983 2.00000 43 -22.6670 2.00000 44 -22.6656 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----------------------------------------------------------------------------------------------- -.136E-04 0.735E-05 -.710E-04 -.867E-12 0.618E-12 0.200E-11 0.799E-14 0.364E-13 -.178E-13 0.175E-06 0.160E-06 0.767E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.43918 8.01781 3.93868 0.003583 0.012522 -0.005911 5.48495 8.46675 6.22361 0.008037 0.005129 -0.001061 5.59558 13.30962 6.18620 -0.000993 0.007742 0.010703 5.70198 2.60290 5.73791 -0.008685 0.001574 0.009539 9.56425 0.00999 6.02204 -0.003583 -0.012522 0.005911 2.91666 15.61665 3.73712 -0.008037 -0.005129 0.001061 2.69962 5.42490 4.22282 0.008685 -0.001574 -0.009539 2.80603 10.77378 3.77453 0.000993 -0.007742 -0.010703 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.92773 4.03392 0.73069 -0.018492 -0.015962 0.009146 1.78609 13.06308 8.57286 -0.011390 -0.012988 0.000765 5.66744 0.34286 1.86454 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-0.006255 -0.028572 -0.009565 7.22408 3.10070 3.00175 -0.011392 -0.003187 -0.027055 7.09993 12.97098 3.08626 0.008077 0.003733 0.029905 5.96872 0.43119 7.85117 0.010639 0.034784 0.008749 4.55466 0.25629 7.18499 0.004440 0.012367 -0.002029 ----------------------------------------------------------------------------------- total drift: -0.000013 0.000008 -0.000063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2382501309 eV energy without entropy= -680.2382501309 energy(sigma->0) = -680.23825013 d Force = 0.1310783E-02[ 0.121E-02, 0.142E-02] d Energy = 0.1362942E-02-0.522E-04 d Force = 0.1013449E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.1013449E+01-0.276E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001363 1 .order -0.001311 -0.001416 -0.001206 (g-gl).g = 0.925E-02 g.g = 0.919E-02 gl.gl = 0.689E-02 g(Force) = 0.919E-02 g(Stress)= 0.000E+00 ortho =-0.272E-03 gamma = 1.34260 trial = 0.16037 opt step = 0.64150 (harmonic = 1.08014) maximal distance =0.00677404 next E = -680.241655 (d E = -0.00477) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5030319E-02 (-0.3082907E+00) number of electron 559.9999973 magnetization augmentation part 34.7362580 magnetization free energy = -0.670600348157E+03 energy without entropy= -0.670600348157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6349953E-02 (-0.7372695E-02) number of electron 559.9999973 magnetization augmentation part 34.7369171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 0.9038 free energy = -0.670606698110E+03 energy without entropy= -0.670606698110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4301395E-03 (-0.1992174E-03) number of electron 559.9999973 magnetization augmentation part 34.7367955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 1.0424 1.7326 free energy = -0.670606267971E+03 energy without entropy= -0.670606267971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9027552E-04 (-0.1828543E-03) number of electron 559.9999973 magnetization augmentation part 34.7364437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 2.0301 0.9159 0.9159 free energy = -0.670606177695E+03 energy without entropy= -0.670606177695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2986541E-04 (-0.3509382E-04) number of electron 559.9999973 magnetization augmentation part 34.7366363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.4559 1.0150 1.0150 0.8247 free energy = -0.670606147830E+03 energy without entropy= -0.670606147830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4200352E-05 (-0.9209219E-05) number of electron 559.9999973 magnetization augmentation part 34.7366363 magnetization free energy = -0.670606152030E+03 energy without entropy= -0.670606152030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8781 2 -39.1132 3 -38.4602 4 -38.5512 5 -38.8781 6 -39.1132 7 -38.5512 8 -38.4603 9 -42.4194 10 -42.7145 11 -43.5100 12 -43.3202 13 -43.4787 14 -43.4787 15 -43.3202 16 -43.5100 17 -97.8306 18 -98.3784 19 -98.3723 20 -98.7907 21 -98.3784 22 -97.8306 23 -98.7907 24 -98.3723 25 -97.2251 26 -97.2665 27 -97.3338 28 -96.8052 29 -97.2251 30 -97.2665 31 -96.8052 32 -97.3338 33 -77.6923 34 -78.6050 35 -77.7420 36 -77.9805 37 -77.1565 38 -78.1000 39 -77.3697 40 -77.7396 41 -78.1739 42 -78.5153 43 -78.4419 44 -78.4118 45 -77.6372 46 -78.1832 47 -77.7896 48 -78.1307 49 -79.3370 50 -80.0493 51 -78.4673 52 -78.8620 53 -78.3784 54 -78.0682 55 -78.1536 56 -79.0754 57 -78.6689 58 -78.8009 59 -77.6747 60 -78.6050 61 -77.6923 62 -77.9805 63 -77.7420 64 -78.1000 65 -77.1564 66 -77.7396 67 -77.3697 68 -78.5153 69 -78.1739 70 -78.4118 71 -78.4419 72 -78.1832 73 -77.6372 74 -78.1307 75 -77.7896 76 -79.3370 77 -80.0493 78 -78.8620 79 -78.4673 80 -78.0682 81 -78.3784 82 -79.0754 83 -78.1536 84 -78.8009 85 -78.6689 86 -77.6747 87 -42.4832 88 -42.9217 89 -43.6955 90 -43.6714 91 -42.2653 92 -41.9644 93 -41.4084 94 -42.3659 95 -41.3267 96 -41.6193 97 -41.6677 98 -41.6770 99 -41.9488 100 -42.4979 101 -41.4421 102 -42.4112 103 -42.3531 104 -42.1822 105 -42.0892 106 -42.3159 107 -41.5685 108 -41.5536 109 -42.4832 110 -42.9217 111 -43.6954 112 -43.6714 113 -41.9644 114 -42.2653 115 -42.3658 116 -41.4084 117 -41.6193 118 -41.3267 119 -41.6770 120 -41.6677 121 -42.4979 122 -41.9488 123 -42.4112 124 -41.4421 125 -42.1822 126 -42.3531 127 -42.3159 128 -42.0892 129 -41.5684 130 -41.5536 E-fermi : -3.3657 XC(G=0): -4.1660 alpha+bet : -3.3226 Fermi energy: -3.3656916977 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.44164 8.01967 3.93803 0.000208 0.009861 -0.008223 5.48643 8.46964 6.22369 0.008432 0.001033 -0.002430 5.59480 13.31041 6.18803 -0.002859 0.009567 0.009018 5.70205 2.60314 5.73752 -0.010966 0.002509 0.011957 9.56179 0.00813 6.02270 -0.000208 -0.009861 0.008223 2.91517 15.61376 3.73703 -0.008432 -0.001033 0.002430 2.69955 5.42466 4.22321 0.010966 -0.002509 -0.011957 2.80680 10.77299 3.77269 0.002859 -0.009567 -0.009018 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92853 4.03275 0.72942 -0.031497 -0.011240 0.024854 1.78403 13.06246 8.57453 -0.004402 -0.002571 0.000665 5.66726 0.34117 1.86515 -0.007532 0.003950 0.000588 2.73434 7.68663 8.09557 0.007532 -0.003950 -0.000588 6.61757 11.02094 1.38620 0.004402 0.002571 -0.000665 6.47307 3.99505 9.23131 0.031497 0.011240 -0.024854 8.49476 13.53758 7.95892 0.059131 0.013345 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0.007046 ----------------------------------------------------------------------------------- total drift: -0.000014 0.000009 -0.000069 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2402586292 eV energy without entropy= -680.2402586292 energy(sigma->0) = -680.24025863 d Force = 0.1952347E-02[ 0.288E-03, 0.362E-02] d Energy = 0.2008498E-02-0.562E-04 d Force = 0.3071350E+01[ 0.309E+01, 0.305E+01] d Ewald = 0.3071350E+01 0.337E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3034560E-03 (-0.6989895E-01) number of electron 559.9999975 magnetization augmentation part 34.7354234 magnetization free energy = -0.670606451286E+03 energy without entropy= -0.670606451286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1430331E-02 (-0.1687630E-02) number of electron 559.9999975 magnetization augmentation part 34.7354503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9132 0.9132 free energy = -0.670607881617E+03 energy without entropy= -0.670607881617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9510680E-04 (-0.4243950E-04) number of electron 559.9999975 magnetization augmentation part 34.7355139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.0638 1.4707 free energy = -0.670607786510E+03 energy without entropy= -0.670607786510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1611367E-04 (-0.3022258E-04) number of electron 559.9999975 magnetization augmentation part 34.7354615 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 1.8935 0.9792 0.9792 free energy = -0.670607770397E+03 energy without entropy= -0.670607770397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5502807E-06 (-0.5694004E-05) number of electron 559.9999975 magnetization augmentation part 34.7354615 magnetization free energy = -0.670607769846E+03 energy without entropy= -0.670607769846E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251721 Edisp (eV): -9.63430 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 104163.22840103472.05977************ -533.19675 227.08813 737.89618 Hartree113157.25288112756.45544************ -253.58900 33.99076 420.53034 E(xc) -2505.19803 -2507.52600 -2507.71566 -0.74215 0.28266 3.05540 Local ************************211641.81919 726.10076 -217.88730 -1056.41475 n-local -670.79909 -674.64355 -677.17717 -4.17487 6.23265 -2.40986 augment 150.34913 157.92972 166.26511 3.64395 -3.66707 -5.60982 Kinetic 10126.52287 10254.85327 10323.85320 63.88619 -45.98275 -98.10389 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08942 -10.54560 -8.15958 -0.80227 0.30556 0.67665 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2420676879 eV energy without entropy= -680.2420676879 energy(sigma->0) = -680.24206769 d Force = 0.1775166E-02[ 0.137E-02, 0.218E-02] d Energy = 0.1809059E-02-0.339E-04 d Force = 0.2495515E+01[ 0.250E+01, 0.249E+01] d Ewald = 0.2495512E+01 0.316E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001809 1 .order -0.001775 -0.002177 -0.001374 (g-gl).g = 0.766E-02 g.g = 0.798E-02 gl.gl = 0.919E-02 g(Force) = 0.798E-02 g(Stress)= 0.000E+00 ortho = 0.598E-03 gamma = 0.83301 trial = 0.25660 opt step = 0.69553 (harmonic = 0.69553) maximal distance =0.00708421 next E = -680.243209 (d E = -0.00295) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3131659E-02 (-0.2037272E+00) number of electron 559.9999978 magnetization augmentation part 34.7332876 magnetization free energy = -0.670604638738E+03 energy without entropy= -0.670604638738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4132498E-02 (-0.4910127E-02) number of electron 559.9999978 magnetization augmentation part 34.7334711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 0.9095 free energy = -0.670608771236E+03 energy without entropy= -0.670608771236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2908583E-03 (-0.1250868E-03) number of electron 559.9999978 magnetization augmentation part 34.7334909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 1.0719 1.4440 free energy = -0.670608480377E+03 energy without entropy= -0.670608480377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6346915E-04 (-0.8968889E-04) number of electron 559.9999978 magnetization augmentation part 34.7333486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.8929 0.9783 0.9783 free energy = -0.670608416908E+03 energy without entropy= -0.670608416908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7356401E-05 (-0.1682057E-04) number of electron 559.9999978 magnetization augmentation part 34.7334585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.3650 1.0230 1.0230 0.8379 free energy = -0.670608409552E+03 energy without entropy= -0.670608409552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4595859E-05 (-0.2736819E-05) number of electron 559.9999978 magnetization augmentation part 34.7334585 magnetization free energy = -0.670608414148E+03 energy without entropy= -0.670608414148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8751 2 -39.1080 3 -38.4648 4 -38.5449 5 -38.8751 6 -39.1080 7 -38.5449 8 -38.4648 9 -42.4198 10 -42.7041 11 -43.5167 12 -43.3152 13 -43.4746 14 -43.4746 15 -43.3152 16 -43.5167 17 -97.8355 18 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0.00000 325 4.0842 0.00000 326 4.1407 0.00000 327 4.1611 0.00000 328 4.1615 0.00000 329 4.1681 0.00000 330 4.2359 0.00000 331 4.2462 0.00000 332 4.2785 0.00000 333 4.2941 0.00000 334 4.3194 0.00000 335 4.3294 0.00000 336 4.3842 0.00000 337 4.3877 0.00000 338 4.4002 0.00000 339 4.4241 0.00000 340 4.4707 0.00000 341 4.5030 0.00000 342 4.5132 0.00000 343 4.5510 0.00000 344 4.5674 0.00000 345 4.6140 0.00000 346 4.6207 0.00000 347 4.6213 0.00000 348 4.6679 0.00000 349 4.6847 0.00000 350 4.6885 0.00000 351 4.7174 0.00000 352 4.7178 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8364 2.00000 2 -31.8364 2.00000 3 -31.5964 2.00000 4 -31.5964 2.00000 5 -31.2830 2.00000 6 -31.2800 2.00000 7 -31.1874 2.00000 8 -31.1858 2.00000 9 -27.2048 2.00000 10 -27.2047 2.00000 11 -26.7763 2.00000 12 -26.7746 2.00000 13 -26.7326 2.00000 14 -26.7324 2.00000 15 -26.2549 2.00000 16 -26.2530 2.00000 17 -24.7202 2.00000 18 -24.7202 2.00000 19 -23.9331 2.00000 20 -23.9331 2.00000 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104158.52569103470.46875************ -533.23340 228.76107 739.38513 Hartree113153.68075112753.57028************ -253.39296 34.89360 420.76332 E(xc) -2505.17435 -2507.49528 -2507.69287 -0.74778 0.28051 3.05567 Local ************************211637.03837 725.65191 -220.48722 -1057.84553 n-local -670.71510 -674.42461 -677.18096 -4.15250 6.29262 -2.37154 augment 150.35076 157.90106 166.25637 3.65942 -3.65486 -5.62350 Kinetic 10126.56354 10254.25762 10323.98973 64.09774 -45.93209 -98.27481 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.08919 -10.54715 -8.16739 -0.80412 0.30467 0.67589 ------------------------------------------------------------------------------------- Total -1.16439 0.69139 -2.70706 1.07832 0.45828 -0.23537 in kB -0.52614 0.31241 -1.22321 0.48725 0.20708 -0.10635 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and 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1.65757 0.84004 0.016051 -0.008564 0.005423 0.51128 13.17655 1.33860 0.004380 0.002236 -0.008334 2.49370 1.58020 0.72919 -0.009045 -0.013339 0.015176 2.05541 13.14541 1.33867 -0.007518 -0.014154 -0.001445 8.29069 2.04864 3.41747 -0.014737 0.029688 0.014137 7.43384 14.08978 4.10766 -0.014982 0.010913 -0.006956 7.22382 3.10051 3.00238 0.019549 -0.016208 0.010708 7.10134 12.96850 3.08632 -0.025788 -0.003876 -0.021692 5.97092 0.44336 7.84979 -0.045122 -0.028638 -0.031751 4.55776 0.26192 7.18076 -0.009187 0.017932 -0.003979 ----------------------------------------------------------------------------------- total drift: -0.000010 0.000010 -0.000057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2430427800 eV energy without entropy= -680.2430427800 energy(sigma->0) = -680.24304278 d Force = 0.9627884E-03[-0.424E-03, 0.235E-02] d Energy = 0.9750922E-03-0.123E-04 d Force = 0.4290538E+01[ 0.430E+01, 0.428E+01] d Ewald = 0.4290537E+01 0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6650879E-04 (-0.5025469E-01) number of electron 559.9999981 magnetization augmentation part 34.7331303 magnetization free energy = -0.670608343043E+03 energy without entropy= -0.670608343043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1021942E-02 (-0.1183655E-02) number of electron 559.9999981 magnetization augmentation part 34.7331540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 0.8345 free energy = -0.670609364985E+03 energy without entropy= -0.670609364985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5535529E-04 (-0.2772297E-04) number of electron 559.9999981 magnetization augmentation part 34.7331649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 1.1128 1.4835 free energy = -0.670609309630E+03 energy without entropy= -0.670609309630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1046025E-04 (-0.2601095E-04) number of electron 559.9999981 magnetization augmentation part 34.7331810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.9382 0.9415 0.9415 free energy = -0.670609299170E+03 energy without entropy= -0.670609299170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3251698E-06 (-0.4744934E-05) number of electron 559.9999981 magnetization augmentation part 34.7331810 magnetization free energy = -0.670609298845E+03 energy without entropy= -0.670609298845E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -39.1070 3 -38.4665 4 -38.5435 5 -38.8744 6 -39.1070 7 -38.5435 8 -38.4665 9 -42.4188 10 -42.7042 11 -43.5173 12 -43.3145 13 -43.4745 14 -43.4745 15 -43.3145 16 -43.5173 17 -97.8362 18 -98.3770 19 -98.3718 20 -98.7855 21 -98.3770 22 -97.8362 23 -98.7855 24 -98.3718 25 -97.2233 26 -97.2616 27 -97.3332 28 -96.7989 29 -97.2233 30 -97.2616 31 -96.7989 32 -97.3332 33 -77.6922 34 -78.6017 35 -77.7562 36 -77.9979 37 -77.1524 38 -78.1085 39 -77.3834 40 -77.7396 41 -78.1648 42 -78.5072 43 -78.4478 44 -78.4068 45 -77.6354 46 -78.1531 47 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-0.013389 0.003751 -0.006784 7.22388 3.10034 3.00245 0.017058 -0.014747 0.007065 7.10142 12.96809 3.08632 -0.023562 -0.004469 -0.016664 5.97100 0.44538 7.84935 -0.034134 -0.018117 -0.023831 4.55838 0.26300 7.18004 -0.005308 0.014507 -0.002447 ----------------------------------------------------------------------------------- total drift: -0.000008 0.000011 -0.000050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2442210368 eV energy without entropy= -680.2442210367 energy(sigma->0) = -680.24422104 d Force = 0.1156542E-02[ 0.107E-02, 0.124E-02] d Energy = 0.1178257E-02-0.217E-04 d Force = 0.2147749E+01[ 0.215E+01, 0.214E+01] d Ewald = 0.2147749E+01 0.572E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001178 1 .order -0.001157 -0.001242 -0.001071 (g-gl).g = 0.122E-01 g.g = 0.102E-01 gl.gl = 0.798E-02 g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho =-0.966E-03 gamma = 1.52334 trial = 0.14302 opt step = 0.57208 (harmonic = 1.03957) maximal distance =0.00860436 next E = -680.247557 (d E = -0.00451) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7258589E-02 (-0.4510557E+00) number of electron 559.9999988 magnetization augmentation part 34.7320927 magnetization free energy = -0.670602040581E+03 energy without entropy= -0.670602040581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9195413E-02 (-0.1067880E-01) number of electron 559.9999988 magnetization augmentation part 34.7325497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 0.8288 free energy = -0.670611235994E+03 energy without entropy= -0.670611235994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5531871E-03 (-0.2461957E-03) number of electron 559.9999988 magnetization augmentation part 34.7322545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.1237 1.4468 free energy = -0.670610682807E+03 energy without entropy= -0.670610682807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1459437E-03 (-0.2264965E-03) number of electron 559.9999988 magnetization augmentation part 34.7320608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 1.9488 0.9598 0.9598 free energy = -0.670610536863E+03 energy without entropy= -0.670610536863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1709458E-04 (-0.4213373E-04) number of electron 559.9999988 magnetization augmentation part 34.7320426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 2.4557 1.0126 1.0126 0.8319 free energy = -0.670610519768E+03 energy without entropy= -0.670610519768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1112495E-04 (-0.7808109E-05) number of electron 559.9999988 magnetization augmentation part 34.7320798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3086 2.4813 1.0948 1.0948 0.9359 0.9359 free energy = -0.670610530893E+03 energy without entropy= -0.670610530893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2824745E-06 (-0.5350096E-06) number of electron 559.9999988 magnetization augmentation part 34.7320798 magnetization free energy = -0.670610531176E+03 energy without entropy= -0.670610531176E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8728 2 -39.1051 3 -38.4722 4 -38.5406 5 -38.8728 6 -39.1051 7 -38.5406 8 -38.4722 9 -42.4156 10 -42.7069 11 -43.5184 12 -43.3120 13 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0.003025 0.008975 7.73384 9.21708 0.43870 -0.081177 0.014921 -0.033845 0.94416 1.65582 0.84304 0.002446 -0.011375 0.006653 0.51521 13.18151 1.34259 0.006869 0.017618 -0.001918 2.49358 1.57955 0.73438 0.007069 -0.019135 0.015586 2.05821 13.14451 1.34537 -0.011115 0.000944 0.003028 8.28863 2.04687 3.41897 -0.008129 0.022188 0.009425 7.43074 14.08841 4.10789 -0.008357 -0.018142 -0.005960 7.22406 3.09981 3.00267 0.009856 -0.010465 -0.003781 7.10167 12.96683 3.08632 -0.016766 -0.006308 -0.001505 5.97124 0.45144 7.84804 0.000117 0.015486 0.001230 4.56024 0.26622 7.17789 0.004819 0.005445 0.001577 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000013 -0.000015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2463448066 eV energy without entropy= -680.2463448066 energy(sigma->0) = -680.24634481 d Force = 0.2085192E-02[ 0.957E-03, 0.321E-02] d Energy = 0.2123770E-02-0.386E-04 d Force = 0.6493039E+01[ 0.653E+01, 0.646E+01] d Ewald = 0.6493049E+01-0.989E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9685187E-03 (-0.4712479E-01) number of electron 559.9999990 magnetization augmentation part 34.7330603 magnetization free energy = -0.670611499412E+03 energy without entropy= -0.670611499412E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9706916E-03 (-0.1108686E-02) number of electron 559.9999990 magnetization augmentation part 34.7332648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9729 0.9729 free energy = -0.670612470104E+03 energy without entropy= -0.670612470104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7997059E-04 (-0.2869909E-04) number of electron 559.9999990 magnetization augmentation part 34.7330689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 1.0607 1.6996 free energy = -0.670612390133E+03 energy without entropy= -0.670612390133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1743269E-04 (-0.1780795E-04) number of electron 559.9999990 magnetization augmentation part 34.7330835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.0838 0.9827 0.9827 free energy = -0.670612372700E+03 energy without entropy= -0.670612372700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4827380E-06 (-0.3342083E-05) number of electron 559.9999990 magnetization augmentation part 34.7330835 magnetization free energy = -0.670612373183E+03 energy without entropy= -0.670612373183E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8761 2 -39.1062 3 -38.4741 4 -38.5412 5 -38.8761 6 -39.1062 7 -38.5412 8 -38.4741 9 -42.4207 10 -42.7124 11 -43.5140 12 -43.3159 13 -43.4767 14 -43.4767 15 -43.3159 16 -43.5140 17 -97.8390 18 -98.3786 19 -98.3703 20 -98.7858 21 -98.3786 22 -97.8390 23 -98.7858 24 -98.3703 25 -97.2246 26 -97.2617 27 -97.3349 28 -96.7976 29 -97.2246 30 -97.2617 31 -96.7976 32 -97.3349 33 -77.6896 34 -78.6004 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-0.002524 0.000341 8.28810 2.04674 3.41940 -0.000860 0.009284 0.002731 7.42998 14.08792 4.10788 -0.009906 0.002619 -0.000778 7.22422 3.09955 3.00269 -0.001068 -0.006378 -0.018021 7.10155 12.96640 3.08631 -0.005605 -0.003152 0.019556 5.97131 0.45337 7.84768 0.006321 0.020574 0.005802 4.56083 0.26721 7.17729 0.006842 0.002525 0.002548 ----------------------------------------------------------------------------------- total drift: 0.000003 0.000013 -0.000006 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2487209687 eV energy without entropy= -680.2487209687 energy(sigma->0) = -680.24872097 d Force = 0.2353952E-02[ 0.170E-02, 0.301E-02] d Energy = 0.2376162E-02-0.222E-04 d Force = 0.1987980E+01[ 0.199E+01, 0.199E+01] d Ewald = 0.1987983E+01-0.222E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002376 1 .order -0.002354 -0.003012 -0.001696 (g-gl).g = 0.550E-02 g.g = 0.120E-01 gl.gl = 0.102E-01 g(Force) = 0.120E-01 g(Stress)= 0.000E+00 ortho = 0.223E-02 gamma = 0.54151 trial = 0.22883 opt step = 0.52395 (harmonic = 0.52395) maximal distance =0.00443136 next E = -680.249793 (d E = -0.00345) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1091521E-02 (-0.7815967E-01) number of electron 559.9999993 magnetization augmentation part 34.7342178 magnetization free energy = -0.670611281180E+03 energy without entropy= -0.670611281180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1609720E-02 (-0.1844639E-02) number of electron 559.9999993 magnetization augmentation part 34.7345242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9766 0.9766 free energy = -0.670612890900E+03 energy without entropy= -0.670612890900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1336817E-03 (-0.4758862E-04) number of electron 559.9999993 magnetization augmentation part 34.7342459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 1.0556 1.7116 free energy = -0.670612757218E+03 energy without entropy= -0.670612757218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3221408E-04 (-0.2966882E-04) number of electron 559.9999993 magnetization augmentation part 34.7342450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3535 2.0937 0.9833 0.9833 free energy = -0.670612725004E+03 energy without entropy= -0.670612725004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9733049E-06 (-0.5752112E-05) number of electron 559.9999993 magnetization augmentation part 34.7342450 magnetization free energy = -0.670612724031E+03 energy without entropy= -0.670612724031E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8813 2 -39.1080 3 -38.4766 4 -38.5423 5 -38.8813 6 -39.1080 7 -38.5423 8 -38.4766 9 -42.4278 10 -42.7202 11 -43.5076 12 -43.3214 13 -43.4783 14 -43.4783 15 -43.3214 16 -43.5076 17 -97.8400 18 -98.3795 19 -98.3711 20 -98.7865 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104143.70828103456.58971************ -528.08562 227.71387 741.86918 Hartree113138.38694112737.52386************ -249.02933 36.67304 422.04144 E(xc) -2505.21714 -2507.52294 -2507.72362 -0.75353 0.26991 3.06478 Local ************************211605.51301 715.60510 -222.17733 -1061.18117 n-local -670.77218 -674.48837 -677.20902 -4.07946 6.25049 -2.40736 augment 150.37013 157.86381 166.26112 3.70989 -3.60026 -5.66058 Kinetic 10127.20723 10254.02091 10324.20838 64.61274 -45.14735 -98.78715 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.09165 -10.55856 -8.19250 -0.80578 0.30502 0.67527 ------------------------------------------------------------------------------------- Total -1.01995 0.57243 -2.31237 1.17402 0.28740 -0.38558 in kB -0.46087 0.25866 -1.04486 0.53049 0.12986 -0.17423 external pressure = -0.42 kB Pullay stress = 0.00 kB VOLUME and 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-0.002979 0.94468 1.65467 0.84470 -0.009711 -0.011281 0.007509 0.51734 13.18442 1.34452 0.010361 0.024869 0.003609 2.49370 1.57874 0.73735 -0.012890 -0.002651 0.000306 2.05931 13.14409 1.34877 0.006135 -0.007039 -0.002812 8.28741 2.04656 3.41995 0.008446 -0.007363 -0.005877 7.42899 14.08728 4.10786 -0.011942 0.029445 0.005885 7.22442 3.09920 3.00272 -0.015139 -0.001092 -0.036461 7.10141 12.96585 3.08628 0.008628 0.000899 0.046545 5.97141 0.45585 7.84721 0.014574 0.027458 0.012110 4.56159 0.26849 7.17651 0.009085 -0.000996 0.003609 ----------------------------------------------------------------------------------- total drift: 0.000008 0.000014 0.000001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2497612138 eV energy without entropy= -680.2497612137 energy(sigma->0) = -680.24976121 d Force = 0.1058108E-02[-0.715E-04, 0.219E-02] d Energy = 0.1040245E-02 0.179E-04 d Force = 0.2567062E+01[ 0.257E+01, 0.257E+01] d Ewald = 0.2567063E+01-0.168E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2537735E-03 (-0.5486307E-01) number of electron 559.9999994 magnetization augmentation part 34.7347912 magnetization free energy = -0.670612978778E+03 energy without entropy= -0.670612978778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1150915E-02 (-0.1269201E-02) number of electron 559.9999994 magnetization augmentation part 34.7350256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.670614129693E+03 energy without entropy= -0.670614129693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7013333E-04 (-0.2753513E-04) number of electron 559.9999994 magnetization augmentation part 34.7347334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 1.0438 1.8004 free energy = -0.670614059560E+03 energy without entropy= -0.670614059560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9075913E-05 (-0.1981140E-04) number of electron 559.9999994 magnetization augmentation part 34.7346243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3037 2.0046 0.9533 0.9533 free energy = -0.670614050484E+03 energy without entropy= -0.670614050484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1285342E-05 (-0.3383221E-05) number of electron 559.9999994 magnetization augmentation part 34.7346243 magnetization free energy = -0.670614051769E+03 energy without entropy= -0.670614051769E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8835 2 -39.1090 3 -38.4781 4 -38.5423 5 -38.8835 6 -39.1090 7 -38.5423 8 -38.4781 9 -42.4302 10 -42.7169 11 -43.5083 12 -43.3253 13 -43.4771 14 -43.4771 15 -43.3253 16 -43.5083 17 -97.8401 18 -98.3808 19 -98.3728 20 -98.7866 21 -98.3808 22 -97.8401 23 -98.7866 24 -98.3728 25 -97.2257 26 -97.2639 27 -97.3407 28 -96.7990 29 -97.2257 30 -97.2639 31 -96.7990 32 -97.3407 33 -77.6933 34 -78.6008 35 -77.7528 36 -77.9881 37 -77.1599 38 -78.1056 39 -77.3835 40 -77.7452 41 -78.1788 42 -78.5067 43 -78.4492 44 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----------------------------------------------------------------------------------------------- 0.108E-04 0.123E-04 0.886E-05 -.853E-13 0.203E-12 0.173E-11 0.124E-13 -.711E-14 0.391E-13 -.424E-06 0.565E-06 -.519E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.45106 8.02793 3.93409 0.000621 0.001179 -0.005439 5.49374 8.48027 6.22366 0.006378 -0.005354 -0.000531 5.59151 13.31573 6.19702 0.000546 0.013064 0.012159 5.70038 2.60467 5.73849 -0.006922 0.002612 0.010575 9.55237 -0.00013 6.02664 -0.000621 -0.001179 0.005439 2.90786 15.60313 3.73706 -0.006378 0.005354 0.000531 2.70122 5.42313 4.22223 0.006922 -0.002612 -0.010575 2.81009 10.76767 3.76371 -0.000546 -0.013064 -0.012159 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.92711 4.02673 0.72981 -0.000694 0.006925 0.015213 1.77830 13.05893 8.58066 0.017822 -0.008252 0.011670 5.66581 0.33643 1.86723 0.004687 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-0.000929 3.83930 7.75833 2.78477 0.002977 -0.003193 -0.000208 8.16201 15.83598 1.44264 -0.034183 -0.005094 -0.018491 7.21202 14.62862 1.00669 -0.005358 0.012470 -0.000222 6.25764 1.89702 10.63498 -0.026191 0.029007 0.009138 4.91061 2.66261 10.78742 0.013591 0.013949 -0.009674 1.69428 2.54833 4.99894 -0.008314 0.012372 -0.004442 1.60034 13.40789 4.85346 0.008773 0.013276 0.018497 0.87577 2.31784 3.65452 0.002467 0.016522 0.012411 1.08722 13.42674 3.26207 0.015672 0.027087 -0.014275 5.67783 6.85647 1.49324 -0.010401 -0.004209 0.017365 6.30889 8.57905 0.28804 -0.035558 -0.067231 0.000207 6.84502 6.54830 0.56632 0.008805 -0.000607 -0.000109 7.73176 9.21708 0.43553 0.061283 -0.032300 0.001821 0.94478 1.65401 0.84553 -0.006712 -0.009079 0.003690 0.51841 13.18603 1.34542 0.001135 0.019836 0.001899 2.49357 1.57835 0.73864 -0.005834 -0.005149 0.001504 2.05988 13.14381 1.35021 0.010425 -0.008917 -0.003689 8.28699 2.04632 3.42029 0.007900 -0.005072 -0.003353 7.42807 14.08719 4.10793 -0.010314 0.017837 0.004745 7.22437 3.09892 3.00224 -0.007546 -0.003279 -0.024682 7.10141 12.96543 3.08691 0.000016 -0.003309 0.026644 5.97168 0.45815 7.84701 0.000023 0.007788 0.000929 4.56230 0.26947 7.17596 -0.002977 0.003193 0.000208 ----------------------------------------------------------------------------------- total drift: 0.000010 0.000013 0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2513050906 eV energy without entropy= -680.2513050906 energy(sigma->0) = -680.25130509 d Force = 0.1548041E-02[ 0.117E-02, 0.192E-02] d Energy = 0.1543877E-02 0.416E-05 d Force = 0.3677401E+01[ 0.368E+01, 0.367E+01] d Ewald = 0.3677401E+01-0.362E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001544 1 .order -0.001548 -0.001924 -0.001172 (g-gl).g = 0.949E-02 g.g = 0.688E-02 gl.gl = 0.120E-01 g(Force) = 0.688E-02 g(Stress)= 0.000E+00 ortho =-0.242E-03 gamma = 0.79383 trial = 0.28785 opt step = 0.73613 (harmonic = 0.73613) maximal distance =0.00588424 next E = -680.252222 (d E = -0.00246) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2042004E-02 (-0.1330480E+00) number of electron 559.9999996 magnetization augmentation part 34.7356097 magnetization free energy = -0.670612008480E+03 energy without entropy= -0.670612008480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2785922E-02 (-0.3075075E-02) number of electron 559.9999996 magnetization augmentation part 34.7360509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 0.9793 free energy = -0.670614794402E+03 energy without entropy= -0.670614794402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1775830E-03 (-0.6715232E-04) number of electron 559.9999996 magnetization augmentation part 34.7355279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 1.0431 1.8041 free energy = -0.670614616819E+03 energy without entropy= -0.670614616819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3321452E-04 (-0.4864344E-04) number of electron 559.9999996 magnetization augmentation part 34.7353278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3052 2.0159 0.9498 0.9498 free energy = -0.670614583604E+03 energy without entropy= -0.670614583604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9704672E-07 (-0.8490672E-05) number of electron 559.9999996 magnetization augmentation part 34.7353278 magnetization free energy = -0.670614583507E+03 energy without entropy= -0.670614583507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8855 2 -39.1099 3 -38.4797 4 -38.5418 5 -38.8855 6 -39.1099 7 -38.5418 8 -38.4797 9 -42.4323 10 -42.7099 11 -43.5107 12 -43.3306 13 -43.4746 14 -43.4746 15 -43.3306 16 -43.5107 17 -97.8397 18 -98.3834 19 -98.3742 20 -98.7869 21 -98.3834 22 -97.8397 23 -98.7869 24 -98.3742 25 -97.2250 26 -97.2640 27 -97.3444 28 -96.7991 29 -97.2250 30 -97.2640 31 -96.7991 32 -97.3444 33 -77.6961 34 -78.6024 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-.637E+02 -.718E+02 0.304E+02 0.617E+02 0.692E+01 -.359E+01 0.208E+01 -.689E-03 -.506E-04 0.424E-04 ----------------------------------------------------------------------------------------------- 0.139E-04 0.116E-04 0.109E-04 0.327E-12 0.181E-12 -.696E-11 0.266E-14 -.671E-13 -.160E-13 -.609E-06 0.561E-06 0.329E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.45234 8.02912 3.93333 0.000334 -0.001063 -0.003963 5.49500 8.48153 6.22361 0.005051 -0.006361 0.001871 5.59103 13.31692 6.19862 0.003423 0.012539 0.013594 5.69988 2.60499 5.73905 -0.004827 0.002190 0.008901 9.55109 -0.00132 6.02739 -0.000334 0.001063 0.003963 2.90660 15.60187 3.73712 -0.005051 0.006361 -0.001871 2.70172 5.42281 4.22167 0.004827 -0.002190 -0.008901 2.81057 10.76648 3.76211 -0.003423 -0.012539 -0.013594 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.92663 4.02603 0.73071 0.011959 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-0.011868 -0.005313 8.28634 2.04595 3.42083 0.007092 -0.001547 0.000615 7.42662 14.08706 4.10803 -0.007569 -0.000269 0.002897 7.22429 3.09848 3.00148 0.004189 -0.006523 -0.006266 7.10142 12.96478 3.08790 -0.013375 -0.009960 -0.004242 5.97211 0.46173 7.84671 -0.022778 -0.023440 -0.016846 4.56341 0.27099 7.17510 -0.021731 0.009766 -0.005299 ----------------------------------------------------------------------------------- total drift: 0.000013 0.000012 0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2521747616 eV energy without entropy= -680.2521747616 energy(sigma->0) = -680.25217476 d Force = 0.8911341E-03[-0.426E-04, 0.182E-02] d Energy = 0.8696711E-03 0.215E-04 d Force = 0.5738534E+01[ 0.575E+01, 0.573E+01] d Ewald = 0.5738536E+01-0.166E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5275098E-03 (-0.4607499E-01) number of electron 559.9999997 magnetization augmentation part 34.7346353 magnetization free energy = -0.670615111114E+03 energy without entropy= -0.670615111114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9567634E-03 (-0.1081519E-02) number of electron 559.9999997 magnetization augmentation part 34.7347756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 0.9392 free energy = -0.670616067877E+03 energy without entropy= -0.670616067877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4899564E-04 (-0.2331369E-04) number of electron 559.9999997 magnetization augmentation part 34.7347579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 1.0884 1.7143 free energy = -0.670616018882E+03 energy without entropy= -0.670616018882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6474780E-05 (-0.1635206E-04) number of electron 559.9999997 magnetization augmentation part 34.7347075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 1.9144 0.9745 0.9745 free energy = -0.670616012407E+03 energy without entropy= -0.670616012407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1016080E-05 (-0.2904935E-05) number of electron 559.9999997 magnetization augmentation part 34.7347075 magnetization free energy = -0.670616013423E+03 energy without entropy= -0.670616013423E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8860 2 -39.1104 3 -38.4803 4 -38.5426 5 -38.8860 6 -39.1104 7 -38.5426 8 -38.4803 9 -42.4305 10 -42.7103 11 -43.5116 12 -43.3312 13 -43.4744 14 -43.4744 15 -43.3312 16 -43.5116 17 -97.8393 18 -98.3843 19 -98.3754 20 -98.7879 21 -98.3843 22 -97.8393 23 -98.7879 24 -98.3754 25 -97.2246 26 -97.2633 27 -97.3454 28 -96.8002 29 -97.2246 30 -97.2633 31 -96.8002 32 -97.3454 33 -77.6974 34 -78.6019 35 -77.7486 36 -77.9965 37 -77.1566 38 -78.1103 39 -77.3901 40 -77.7507 41 -78.1718 42 -78.5071 43 -78.4508 44 -78.4130 45 -77.6434 46 -78.1633 47 -77.7983 48 -78.1271 49 -79.3040 50 -80.0403 51 -78.4909 52 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----------------------------------------------------------------------------------------------- 0.142E-04 0.111E-04 0.108E-04 0.185E-12 -.782E-12 -.178E-11 0.888E-14 -.595E-13 -.444E-15 -.490E-06 0.313E-06 0.332E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.45305 8.02976 3.93288 0.000314 0.000309 -0.004132 5.49573 8.48217 6.22360 0.003639 -0.007079 0.002246 5.59080 13.31769 6.19961 0.004568 0.011659 0.012979 5.69956 2.60519 5.73944 -0.004141 0.000889 0.007683 9.55038 -0.00196 6.02784 -0.000314 -0.000309 0.004132 2.90587 15.60123 3.73713 -0.003639 0.007079 -0.002246 2.70204 5.42261 4.22129 0.004141 -0.000889 -0.007683 2.81080 10.76571 3.76111 -0.004568 -0.011659 -0.012979 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.92647 4.02569 0.73124 0.015193 0.003639 -0.000631 1.77876 13.05761 8.58221 -0.004854 -0.009355 0.020963 5.66570 0.33627 1.86744 0.005754 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-0.006785 -0.002542 0.003071 7.22429 3.09818 3.00101 0.005832 -0.005668 -0.002445 7.10131 12.96433 3.08840 -0.014820 -0.010773 -0.009107 5.97215 0.46350 7.84640 -0.012080 -0.013507 -0.009009 4.56384 0.27191 7.17458 -0.011802 0.002823 -0.002328 ----------------------------------------------------------------------------------- total drift: 0.000014 0.000011 0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2538431171 eV energy without entropy= -680.2538431171 energy(sigma->0) = -680.25384312 d Force = 0.1672332E-02[ 0.139E-02, 0.196E-02] d Energy = 0.1668355E-02 0.398E-05 d Force = 0.4182188E+01[ 0.419E+01, 0.418E+01] d Ewald = 0.4182189E+01-0.843E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001668 1 .order -0.001672 -0.001958 -0.001387 (g-gl).g = 0.951E-02 g.g = 0.111E-01 gl.gl = 0.688E-02 g(Force) = 0.111E-01 g(Stress)= 0.000E+00 ortho =-0.950E-04 gamma = 1.38227 trial = 0.17821 opt step = 0.61155 (harmonic = 0.61155) maximal distance =0.00719720 next E = -680.255534 (d E = -0.00336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4188783E-02 (-0.2726814E+00) number of electron 559.9999998 magnetization augmentation part 34.7330172 magnetization free energy = -0.670611823624E+03 energy without entropy= -0.670611823624E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5638876E-02 (-0.6350876E-02) number of electron 559.9999998 magnetization augmentation part 34.7334927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 0.9265 free energy = -0.670617462500E+03 energy without entropy= -0.670617462500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3161119E-03 (-0.1370596E-03) number of electron 559.9999998 magnetization augmentation part 34.7332393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 1.1018 1.6805 free energy = -0.670617146388E+03 energy without entropy= -0.670617146388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8226291E-04 (-0.9586480E-04) number of electron 559.9999998 magnetization augmentation part 34.7330361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 1.9016 0.9926 0.9509 free energy = -0.670617064125E+03 energy without entropy= -0.670617064125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7804701E-06 (-0.1759479E-04) number of electron 559.9999998 magnetization augmentation part 34.7331092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.4307 1.0243 1.0243 0.8422 free energy = -0.670617063344E+03 energy without entropy= -0.670617063344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4617585E-05 (-0.3546829E-05) number of electron 559.9999998 magnetization augmentation part 34.7331092 magnetization free energy = -0.670617067962E+03 energy without entropy= -0.670617067962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8862 2 -39.1116 3 -38.4808 4 -38.5456 5 -38.8862 6 -39.1116 7 -38.5456 8 -38.4808 9 -42.4247 10 -42.7132 11 -43.5131 12 -43.3314 13 -43.4754 14 -43.4754 15 -43.3314 16 -43.5131 17 -97.8377 18 -98.3862 19 -98.3791 20 -98.7909 21 -98.3862 22 -97.8377 23 -98.7909 24 -98.3791 25 -97.2240 26 -97.2624 27 -97.3469 28 -96.8032 29 -97.2240 30 -97.2624 31 -96.8032 32 -97.3469 33 -77.7010 34 -78.6007 35 -77.7503 36 -77.9956 37 -77.1612 38 -78.1127 39 -77.3841 40 -77.7526 41 -78.1701 42 -78.5091 43 -78.4574 44 -78.4206 45 -77.6352 46 -78.1678 47 -77.8000 48 -78.1312 49 -79.3021 50 -80.0386 51 -78.4881 52 -78.8474 53 -78.3795 54 -78.0816 55 -78.1824 56 -79.0715 57 -78.6839 58 -78.7953 59 -77.6692 60 -78.6007 61 -77.7010 62 -77.9956 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.45477 8.03133 3.93179 0.001882 0.002875 -0.003472 5.49751 8.48371 6.22356 0.001988 -0.006198 0.003720 5.59024 13.31955 6.20203 0.007668 0.009414 0.011895 5.69878 2.60567 5.74037 -0.002697 -0.000712 0.005660 9.54866 -0.00353 6.02894 -0.001882 -0.002875 0.003472 2.90409 15.59969 3.73716 -0.001988 0.006198 -0.003720 2.70282 5.42213 4.22035 0.002697 0.000712 -0.005660 2.81137 10.76385 3.75869 -0.007668 -0.009414 -0.011895 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.92608 4.02486 0.73254 0.022878 0.000388 -0.013940 1.77919 13.05635 8.58380 -0.023923 -0.008723 0.025700 5.66568 0.33623 1.86759 0.006107 -0.004679 0.001938 2.73592 7.69157 8.09314 -0.006107 0.004679 -0.001938 6.62241 11.02705 1.37692 0.023923 0.008723 -0.025700 6.47552 4.00294 9.22819 -0.022878 -0.000388 0.013940 8.49174 13.52446 7.97290 0.037565 0.007463 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-0.014422 0.005003 ----------------------------------------------------------------------------------- total drift: 0.000013 0.000010 0.000013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2554799625 eV energy without entropy= -680.2554799625 energy(sigma->0) = -680.25547996 d Force = 0.1553340E-02[-0.266E-03, 0.337E-02] d Energy = 0.1636845E-02-0.835E-04 d Force = 0.1019366E+02[ 0.102E+02, 0.102E+02] d Ewald = 0.1019366E+02-0.363E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2420054E-03 (-0.5216197E-01) number of electron 559.9999999 magnetization augmentation part 34.7316959 magnetization free energy = -0.670617305350E+03 energy without entropy= -0.670617305350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1116114E-02 (-0.1273558E-02) number of electron 559.9999999 magnetization augmentation part 34.7317390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 1.0064 free energy = -0.670618421463E+03 energy without entropy= -0.670618421463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8575805E-04 (-0.2813488E-04) number of electron 559.9999999 magnetization augmentation part 34.7318943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 1.0037 1.9021 free energy = -0.670618335705E+03 energy without entropy= -0.670618335705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1359030E-04 (-0.2212037E-04) number of electron 559.9999999 magnetization augmentation part 34.7319815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.0928 0.9725 0.9725 free energy = -0.670618322115E+03 energy without entropy= -0.670618322115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2587039E-06 (-0.4394773E-05) number of electron 559.9999999 magnetization augmentation part 34.7319815 magnetization free energy = -0.670618321856E+03 energy without entropy= -0.670618321856E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.004210 1.08909 13.43419 3.27096 -0.005826 0.006721 0.008279 5.68041 6.85727 1.49434 -0.012853 0.004562 0.000608 6.30815 8.58037 0.28606 0.013484 0.044481 -0.020101 6.84417 6.54851 0.56451 0.008035 0.005182 -0.007521 7.73404 9.21440 0.43048 -0.024428 0.030706 -0.014512 0.94506 1.65013 0.84989 -0.016253 -0.010883 0.004199 0.52344 13.19534 1.35023 -0.006261 0.020179 0.009597 2.49331 1.57575 0.74580 0.004370 -0.006372 0.000698 2.06375 13.14179 1.35774 0.011214 -0.003670 0.003801 8.28494 2.04532 3.42237 -0.001151 0.015159 0.009542 7.42275 14.08661 4.10844 -0.006577 0.011190 0.007075 7.22439 3.09712 2.99949 -0.001455 0.001488 -0.007812 7.10070 12.96265 3.08986 -0.005764 -0.006772 0.003697 5.97246 0.46969 7.84546 0.013952 0.011171 0.010538 4.56545 0.27488 7.17286 0.001019 -0.007335 0.002353 ----------------------------------------------------------------------------------- total drift: 0.000014 0.000011 0.000009 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2569424927 eV energy without entropy= -680.2569424927 energy(sigma->0) = -680.25694249 d Force = 0.1439402E-02[ 0.103E-02, 0.185E-02] d Energy = 0.1462530E-02-0.231E-04 d Force = 0.3175003E+01[ 0.318E+01, 0.317E+01] d Ewald = 0.3175004E+01-0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001463 1 .order -0.001439 -0.001846 -0.001032 (g-gl).g = 0.744E-02 g.g = 0.738E-02 gl.gl = 0.111E-01 g(Force) = 0.738E-02 g(Stress)= 0.000E+00 ortho =-0.615E-03 gamma = 0.66918 trial = 0.26488 opt step = 0.60077 (harmonic = 0.60077) maximal distance =0.00477063 next E = -680.257574 (d E = -0.00209) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1309318E-02 (-0.8358967E-01) number of electron 560.0000000 magnetization augmentation part 34.7301143 magnetization free energy = -0.670617012797E+03 energy without entropy= -0.670617012797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1781464E-02 (-0.2034002E-02) number of electron 560.0000000 magnetization augmentation part 34.7301875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0157 1.0157 free energy = -0.670618794261E+03 energy without entropy= -0.670618794261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1414205E-03 (-0.4532123E-04) number of electron 560.0000000 magnetization augmentation part 34.7303725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 1.0011 1.9259 free energy = -0.670618652840E+03 energy without entropy= -0.670618652840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2475874E-04 (-0.3598227E-04) number of electron 560.0000000 magnetization augmentation part 34.7304657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 2.1064 0.9721 0.9721 free energy = -0.670618628081E+03 energy without entropy= -0.670618628081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1420813E-05 (-0.7166486E-05) number of electron 560.0000000 magnetization augmentation part 34.7304657 magnetization free energy = -0.670618626661E+03 energy without entropy= -0.670618626661E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8915 2 -39.1144 3 -38.4781 4 -38.5517 5 -38.8915 6 -39.1144 7 -38.5517 8 -38.4781 9 -42.4291 10 -42.7343 11 -43.5102 12 -43.3301 13 -43.4781 14 -43.4781 15 -43.3301 16 -43.5102 17 -97.8359 18 -98.3879 19 -98.3783 20 -98.7967 21 -98.3879 22 -97.8359 23 -98.7967 24 -98.3783 25 -97.2245 26 -97.2653 27 -97.3472 28 -96.8058 29 -97.2245 30 -97.2653 31 -96.8058 32 -97.3472 33 -77.6991 34 -78.6063 35 -77.7532 36 -77.9755 37 -77.1424 38 -78.1117 39 -77.3820 40 -77.7539 41 -78.1828 42 -78.5161 43 -78.4562 44 -78.4235 45 -77.6467 46 -78.1966 47 -77.7929 48 -78.1373 49 -79.2994 50 -80.0354 51 -78.4845 52 -78.8571 53 -78.3721 54 -78.0845 55 -78.1901 56 -79.0670 57 -78.6839 58 -78.8031 59 -77.6690 60 -78.6063 61 -77.6991 62 -77.9755 63 -77.7532 64 -78.1117 65 -77.1424 66 -77.7540 67 -77.3820 68 -78.5161 69 -78.1828 70 -78.4235 71 -78.4562 72 -78.1966 73 -77.6467 74 -78.1373 75 -77.7929 76 -79.2994 77 -80.0354 78 -78.8571 79 -78.4845 80 -78.0846 81 -78.3721 82 -79.0670 83 -78.1901 84 -78.8031 85 -78.6839 86 -77.6690 87 -42.4671 88 -42.8645 89 -43.6939 90 -43.6654 91 -42.2591 92 -41.9645 93 -41.4165 94 -42.3613 95 -41.2955 96 -41.6215 97 -41.6284 98 -41.6998 99 -41.9837 100 -42.4890 101 -41.4620 102 -42.4014 103 -42.3528 104 -42.1819 105 -42.1134 106 -42.3226 107 -41.5517 108 -41.5601 109 -42.4671 110 -42.8645 111 -43.6939 112 -43.6654 113 -41.9645 114 -42.2591 115 -42.3613 116 -41.4165 117 -41.6215 118 -41.2956 119 -41.6998 120 -41.6284 121 -42.4890 122 -41.9838 123 -42.4014 124 -41.4620 125 -42.1819 126 -42.3528 127 -42.3226 128 -42.1134 129 -41.5517 130 -41.5601 E-fermi : -3.4754 XC(G=0): -4.1664 alpha+bet : -3.3226 Fermi energy: -3.4754369193 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8426 2.00000 2 -31.8426 2.00000 3 -31.6119 2.00000 4 -31.6119 2.00000 5 -31.2900 2.00000 6 -31.2868 2.00000 7 -31.2004 2.00000 8 -31.1988 2.00000 9 -27.2096 2.00000 10 -27.2095 2.00000 11 -26.7804 2.00000 12 -26.7786 2.00000 13 -26.7523 2.00000 14 -26.7522 2.00000 15 -26.2535 2.00000 16 -26.2516 2.00000 17 -24.7044 2.00000 18 -24.7044 2.00000 19 -23.8930 2.00000 20 -23.8930 2.00000 21 -23.7493 2.00000 22 -23.7492 2.00000 23 -23.6227 2.00000 24 -23.5126 2.00000 25 -23.4495 2.00000 26 -23.4465 2.00000 27 -23.4011 2.00000 28 -23.3820 2.00000 29 -23.2421 2.00000 30 -23.2308 2.00000 31 -23.2280 2.00000 32 -23.2250 2.00000 33 -23.1107 2.00000 34 -23.1103 2.00000 35 -23.0261 2.00000 36 -23.0179 2.00000 37 -22.8275 2.00000 38 -22.8248 2.00000 39 -22.7550 2.00000 40 -22.7516 2.00000 41 -22.7115 2.00000 42 -22.7082 2.00000 43 -22.6797 2.00000 44 -22.6787 2.00000 45 -22.6544 2.00000 46 -22.6487 2.00000 47 -22.5832 2.00000 48 -22.5770 2.00000 49 -22.5674 2.00000 50 -22.5662 2.00000 51 -22.4333 2.00000 52 -22.4275 2.00000 53 -22.3931 2.00000 54 -22.3930 2.00000 55 -22.2229 2.00000 56 -22.2224 2.00000 57 -22.1052 2.00000 58 -22.1040 2.00000 59 -22.0450 2.00000 60 -22.0412 2.00000 61 -21.9826 2.00000 62 -21.9806 2.00000 63 -17.0559 2.00000 64 -17.0556 2.00000 65 -16.9055 2.00000 66 -16.9025 2.00000 67 -16.8567 2.00000 68 -16.8564 2.00000 69 -16.4609 2.00000 70 -16.4596 2.00000 71 -15.4183 2.00000 72 -15.4165 2.00000 73 -15.3367 2.00000 74 -15.3362 2.00000 75 -15.2923 2.00000 76 -15.2917 2.00000 77 -15.1401 2.00000 78 -15.1397 2.00000 79 -15.0992 2.00000 80 -15.0989 2.00000 81 -15.0853 2.00000 82 -15.0851 2.00000 83 -14.8752 2.00000 84 -14.8487 2.00000 85 -14.8220 2.00000 86 -14.8143 2.00000 87 -14.7916 2.00000 88 -14.7647 2.00000 89 -14.7323 2.00000 90 -14.7305 2.00000 91 -14.7257 2.00000 92 -14.7180 2.00000 93 -14.6865 2.00000 94 -14.6619 2.00000 95 -12.9254 2.00000 96 -12.9182 2.00000 97 -12.6839 2.00000 98 -12.6683 2.00000 99 -12.5460 2.00000 100 -12.5241 2.00000 101 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2.00000 150 -8.8768 2.00000 151 -8.8341 2.00000 152 -8.7634 2.00000 153 -8.7551 2.00000 154 -8.7034 2.00000 155 -8.6971 2.00000 156 -8.5906 2.00000 157 -8.5846 2.00000 158 -8.5013 2.00000 159 -8.3434 2.00000 160 -8.2026 2.00000 161 -8.1826 2.00000 162 -8.1768 2.00000 163 -8.1567 2.00000 164 -8.0278 2.00000 165 -7.8723 2.00000 166 -7.8630 2.00000 167 -7.5637 2.00000 168 -7.5429 2.00000 169 -7.3482 2.00000 170 -7.3405 2.00000 171 -7.2568 2.00000 172 -7.2222 2.00000 173 -7.1874 2.00000 174 -7.1842 2.00000 175 -7.1190 2.00000 176 -7.1073 2.00000 177 -7.0454 2.00000 178 -7.0243 2.00000 179 -7.0202 2.00000 180 -6.9028 2.00000 181 -6.8690 2.00000 182 -6.8288 2.00000 183 -6.8182 2.00000 184 -6.7906 2.00000 185 -6.7607 2.00000 186 -6.7268 2.00000 187 -6.7219 2.00000 188 -6.7175 2.00000 189 -6.6863 2.00000 190 -6.6658 2.00000 191 -6.5977 2.00000 192 -6.5703 2.00000 193 -6.5353 2.00000 194 -6.5245 2.00000 195 -6.4953 2.00000 196 -6.4930 2.00000 197 -6.4409 2.00000 198 -6.4330 2.00000 199 -6.3831 2.00000 200 -6.3761 2.00000 201 -6.3669 2.00000 202 -6.3415 2.00000 203 -6.2953 2.00000 204 -6.2860 2.00000 205 -6.2265 2.00000 206 -6.2054 2.00000 207 -6.1604 2.00000 208 -6.1405 2.00000 209 -6.0889 2.00000 210 -6.0687 2.00000 211 -6.0376 2.00000 212 -6.0047 2.00000 213 -5.9988 2.00000 214 -5.9159 2.00000 215 -5.9087 2.00000 216 -5.8827 2.00000 217 -5.8150 2.00000 218 -5.7552 2.00000 219 -5.6976 2.00000 220 -5.6868 2.00000 221 -5.6442 2.00000 222 -5.6384 2.00000 223 -5.6159 2.00000 224 -5.5541 2.00000 225 -5.5028 2.00000 226 -5.4926 2.00000 227 -5.4775 2.00000 228 -5.4341 2.00000 229 -5.4204 2.00000 230 -5.3291 2.00000 231 -5.2284 2.00000 232 -5.2188 2.00000 233 -5.2163 2.00000 234 -5.1987 2.00000 235 -5.1668 2.00000 236 -5.1309 2.00000 237 -5.0829 2.00000 238 -5.0588 2.00000 239 -5.0399 2.00000 240 -5.0376 2.00000 241 -4.9797 2.00000 242 -4.9633 2.00000 243 -4.9201 2.00000 244 -4.9144 2.00000 245 -4.8892 2.00000 246 -4.8875 2.00000 247 -4.8788 2.00000 248 -4.8531 2.00000 249 -4.8015 2.00000 250 -4.7964 2.00000 251 -4.7757 2.00000 252 -4.7643 2.00000 253 -4.7549 2.00000 254 -4.7386 2.00000 255 -4.7222 2.00000 256 -4.7007 2.00000 257 -4.6884 2.00000 258 -4.6774 2.00000 259 -4.6353 2.00000 260 -4.6221 2.00000 261 -4.4945 2.00000 262 -4.4827 2.00000 263 -4.4696 2.00000 264 -4.4678 2.00000 265 -4.3758 2.00000 266 -4.3690 2.00000 267 -4.3606 2.00000 268 -4.3483 2.00000 269 -4.3226 2.00000 270 -4.3122 2.00000 271 -4.2493 2.00000 272 -4.2127 2.00000 273 -4.1669 2.00000 274 -4.1491 2.00000 275 -4.1264 2.00000 276 -4.1230 2.00000 277 -3.9913 2.00000 278 -3.9785 2.00000 279 -3.7139 2.00000 280 -3.7057 2.00000 281 0.7206 0.00000 282 0.9448 0.00000 283 1.3591 0.00000 284 1.4704 0.00000 285 1.8525 0.00000 286 1.8547 0.00000 287 2.1393 0.00000 288 2.5061 0.00000 289 2.6566 0.00000 290 2.7290 0.00000 291 2.7572 0.00000 292 2.7590 0.00000 293 2.7973 0.00000 294 2.8980 0.00000 295 2.9249 0.00000 296 3.0505 0.00000 297 3.0609 0.00000 298 3.0627 0.00000 299 3.1542 0.00000 300 3.2011 0.00000 301 3.2170 0.00000 302 3.2672 0.00000 303 3.2770 0.00000 304 3.3128 0.00000 305 3.3345 0.00000 306 3.3584 0.00000 307 3.4482 0.00000 308 3.4610 0.00000 309 3.5013 0.00000 310 3.5413 0.00000 311 3.5614 0.00000 312 3.5677 0.00000 313 3.6060 0.00000 314 3.6288 0.00000 315 3.7070 0.00000 316 3.7120 0.00000 317 3.7940 0.00000 318 3.8538 0.00000 319 3.8808 0.00000 320 3.9599 0.00000 321 3.9607 0.00000 322 3.9825 0.00000 323 3.9938 0.00000 324 4.0334 0.00000 325 4.0704 0.00000 326 4.1349 0.00000 327 4.1483 0.00000 328 4.1501 0.00000 329 4.1614 0.00000 330 4.2252 0.00000 331 4.2445 0.00000 332 4.2685 0.00000 333 4.2873 0.00000 334 4.3074 0.00000 335 4.3240 0.00000 336 4.3701 0.00000 337 4.3798 0.00000 338 4.3982 0.00000 339 4.4061 0.00000 340 4.4649 0.00000 341 4.4918 0.00000 342 4.5055 0.00000 343 4.5388 0.00000 344 4.5552 0.00000 345 4.6064 0.00000 346 4.6090 0.00000 347 4.6210 0.00000 348 4.6647 0.00000 349 4.6688 0.00000 350 4.6768 0.00000 351 4.7064 0.00000 352 4.7169 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8426 2.00000 2 -31.8426 2.00000 3 -31.6119 2.00000 4 -31.6119 2.00000 5 -31.2899 2.00000 6 -31.2868 2.00000 7 -31.2003 2.00000 8 -31.1988 2.00000 9 -27.2096 2.00000 10 -27.2095 2.00000 11 -26.7804 2.00000 12 -26.7787 2.00000 13 -26.7522 2.00000 14 -26.7521 2.00000 15 -26.2537 2.00000 16 -26.2518 2.00000 17 -24.7044 2.00000 18 -24.7044 2.00000 19 -23.8932 2.00000 20 -23.8931 2.00000 21 -23.7504 2.00000 22 -23.7501 2.00000 23 -23.6232 2.00000 24 -23.5147 2.00000 25 -23.4545 2.00000 26 -23.4464 2.00000 27 -23.4022 2.00000 28 -23.3763 2.00000 29 -23.2409 2.00000 30 -23.2309 2.00000 31 -23.2292 2.00000 32 -23.2099 2.00000 33 -23.1109 2.00000 34 -23.1105 2.00000 35 -23.0260 2.00000 36 -23.0179 2.00000 37 -22.8261 2.00000 38 -22.8260 2.00000 39 -22.7631 2.00000 40 -22.7507 2.00000 41 -22.7172 2.00000 42 -22.7115 2.00000 43 -22.6800 2.00000 44 -22.6798 2.00000 45 -22.6567 2.00000 46 -22.6552 2.00000 47 -22.5789 2.00000 48 -22.5761 2.00000 49 -22.5636 2.00000 50 -22.5617 2.00000 51 -22.4274 2.00000 52 -22.4241 2.00000 53 -22.3943 2.00000 54 -22.3941 2.00000 55 -22.2230 2.00000 56 -22.2226 2.00000 57 -22.1059 2.00000 58 -22.1043 2.00000 59 -22.0455 2.00000 60 -22.0426 2.00000 61 -21.9832 2.00000 62 -21.9807 2.00000 63 -17.0565 2.00000 64 -17.0553 2.00000 65 -16.9258 2.00000 66 -16.9231 2.00000 67 -16.8345 2.00000 68 -16.8341 2.00000 69 -16.4600 2.00000 70 -16.4594 2.00000 71 -15.4197 2.00000 72 -15.4183 2.00000 73 -15.3374 2.00000 74 -15.3370 2.00000 75 -15.2940 2.00000 76 -15.2936 2.00000 77 -15.1389 2.00000 78 -15.1386 2.00000 79 -15.0992 2.00000 80 -15.0988 2.00000 81 -15.0870 2.00000 82 -15.0859 2.00000 83 -14.8747 2.00000 84 -14.8493 2.00000 85 -14.8220 2.00000 86 -14.8139 2.00000 87 -14.7902 2.00000 88 -14.7644 2.00000 89 -14.7315 2.00000 90 -14.7301 2.00000 91 -14.7263 2.00000 92 -14.7182 2.00000 93 -14.6862 2.00000 94 -14.6621 2.00000 95 -12.9249 2.00000 96 -12.9170 2.00000 97 -12.6668 2.00000 98 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----------------------------------------------------------------------------------- total drift: 0.000015 0.000012 0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2575127067 eV energy without entropy= -680.2575127067 energy(sigma->0) = -680.25751271 d Force = 0.5938578E-03[-0.121E-03, 0.131E-02] d Energy = 0.5702139E-03 0.236E-04 d Force = 0.4032539E+01[ 0.404E+01, 0.403E+01] d Ewald = 0.4032542E+01-0.254E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7966309E-03 (-0.3366453E-01) number of electron 560.0000001 magnetization augmentation part 34.7305552 magnetization free energy = -0.670619424712E+03 energy without entropy= -0.670619424712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6888705E-03 (-0.8074321E-03) number of electron 560.0000001 magnetization augmentation part 34.7303128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8625 0.8625 free energy = -0.670620113583E+03 energy without entropy= -0.670620113583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3996589E-04 (-0.1954992E-04) number of electron 560.0000001 magnetization augmentation part 34.7304221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 0.9936 1.7012 free energy = -0.670620073617E+03 energy without entropy= -0.670620073617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2270390E-05 (-0.1817000E-04) number of electron 560.0000001 magnetization augmentation part 34.7305643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2964 2.0385 0.9254 0.9254 free energy = -0.670620071346E+03 energy without entropy= -0.670620071346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3381429E-06 (-0.3319005E-05) number of electron 560.0000001 magnetization augmentation part 34.7305643 magnetization free energy = -0.670620071008E+03 energy without entropy= -0.670620071008E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.006642 -0.020729 -0.016888 3.85268 9.30076 8.48101 0.031895 -0.039612 -0.012006 4.56152 6.63235 8.02335 -0.003292 0.011024 -0.012550 2.29728 11.15131 8.33165 0.010564 0.021005 -0.014629 2.47539 5.54676 8.21219 0.008217 -0.006214 0.006415 8.56720 13.44432 6.46352 -0.000854 0.015733 -0.012982 8.59493 2.61118 6.48433 0.019460 -0.015999 -0.037614 4.05468 10.85353 6.61646 -0.022785 -0.014587 0.015580 4.03900 4.79691 6.45991 0.005306 0.005096 0.003624 1.09772 8.48624 8.97313 -0.004315 0.018115 -0.007322 2.53030 5.23338 22.15745 -0.001366 0.015896 0.010097 7.57739 10.72358 5.70741 -0.040955 -0.014047 0.022551 7.30645 5.02579 5.62643 0.022722 -0.012548 0.014751 1.60413 14.62411 9.79692 -0.023002 0.081240 -0.015670 2.45438 1.07488 9.41187 -0.018101 0.001774 -0.011694 7.09687 10.40119 8.26520 -0.004880 0.013939 0.001643 6.69497 5.98871 9.59985 -0.018371 0.004311 -0.021045 0.84717 10.95835 6.00710 0.016252 0.025991 0.034533 0.58523 5.16888 6.21266 -0.006617 -0.012636 -0.022911 3.00585 8.21498 2.54898 -0.016916 -0.000548 0.004330 3.85980 3.72871 1.18524 0.005894 0.001416 -0.005038 3.77574 12.49061 1.08770 0.016330 0.000642 -0.011006 0.00017 3.99653 1.45629 -0.008922 0.013126 0.027198 8.52676 11.59226 1.44102 -0.025152 0.005069 0.007065 1.45306 5.83719 1.71602 0.002008 0.022983 0.017818 1.25555 10.86227 1.52553 -0.029842 -0.011731 -0.004231 8.64413 6.27151 1.33934 -0.006642 0.020729 0.016888 9.03969 9.21449 1.57593 0.006958 0.006393 0.024998 3.84008 1.39545 1.93737 0.003292 -0.011024 0.012550 4.54892 14.78264 1.47972 -0.031895 0.039612 0.012006 5.92621 2.48104 1.74854 -0.008217 0.006214 -0.006415 6.10432 12.93209 1.62908 -0.010564 -0.021005 0.014629 9.40850 5.41662 3.47639 -0.019460 0.015999 0.037614 9.43623 10.63908 3.49721 0.000854 -0.015733 0.012982 4.36261 3.23089 3.50082 -0.005306 -0.005096 -0.003624 4.34692 13.22987 3.34426 0.022785 0.014587 -0.015580 7.30388 15.59716 0.98760 0.004315 -0.018115 0.007322 5.87130 2.79442 10.80328 0.001366 -0.015896 -0.010097 1.09515 3.00201 4.33430 -0.022722 0.012548 -0.014751 0.82421 13.35982 4.25331 0.040955 0.014047 -0.022551 5.94723 6.95292 0.54886 0.018101 -0.001774 0.011694 6.79747 9.45929 0.16381 0.023002 -0.081240 0.015670 1.70663 2.03909 0.36087 0.018371 -0.004311 0.021045 1.30473 13.68221 1.69553 0.004880 -0.013939 -0.001643 7.81637 2.85892 3.74806 0.006617 0.012636 0.022911 7.55443 13.12505 3.95363 -0.016252 -0.025991 -0.034533 5.39575 15.86842 7.41174 0.016916 0.000548 -0.004330 0.24370 8.25659 8.51636 0.015475 0.004118 0.008951 1.19623 9.46452 8.94764 0.011471 -0.007553 -0.005697 2.16078 6.12418 22.31572 0.008511 -0.028336 -0.008211 3.50090 5.34882 22.17574 0.008682 -0.022370 0.006859 6.80660 10.67245 5.09294 0.020316 -0.009894 -0.001663 6.70989 5.48328 4.96160 -0.009639 0.004087 -0.014329 7.31182 10.64633 6.68705 0.018406 0.002439 -0.036249 7.53021 5.71401 6.30469 -0.004619 -0.004440 -0.006357 2.09376 15.50214 9.67587 -0.019800 -0.053057 0.020469 2.72082 1.17016 8.46589 0.009015 -0.004546 -0.001842 0.66674 14.86932 9.53225 0.045541 -0.040534 0.017241 1.55727 1.47914 9.39708 0.002716 -0.010566 0.003179 7.87686 10.88435 8.60867 -0.006138 -0.024551 -0.015280 7.45688 6.37929 9.10931 0.017856 0.010634 -0.006669 6.33609 10.94247 8.60042 -0.003719 0.001958 -0.007560 5.90807 6.45323 9.21244 0.011918 -0.001676 0.005456 0.98083 9.99691 5.85193 0.008237 -0.029944 -0.009841 0.11740 5.98223 6.53730 -0.008712 0.005795 0.001392 1.30154 11.12200 6.87012 -0.009736 -0.001458 -0.033117 1.17709 4.93133 6.96223 0.015509 -0.007736 0.025460 2.42858 7.55406 2.11557 -0.009601 -0.007666 -0.008273 3.83503 7.75139 2.78881 0.019424 -0.005206 0.001712 8.15790 15.82681 1.44436 -0.015475 -0.004118 -0.008951 7.20537 14.61888 1.01309 -0.011471 0.007553 0.005697 6.24082 1.90362 10.64501 -0.008511 0.028336 0.008211 4.90070 2.67898 10.78498 -0.008682 0.022370 -0.006859 1.69171 2.54452 4.99912 0.009639 -0.004087 0.014329 1.59500 13.41095 4.86779 -0.020316 0.009894 0.001663 0.87139 2.31379 3.65603 0.004619 0.004440 0.006357 1.08978 13.43707 3.27367 -0.018406 -0.002439 0.036249 5.68078 6.85764 1.49484 -0.009015 0.004546 0.001842 6.30784 8.58126 0.28486 0.019800 0.053057 -0.020469 6.84433 6.54866 0.56365 -0.002716 0.010566 -0.003179 7.73486 9.21408 0.42847 -0.045541 0.040534 -0.017241 0.94472 1.64851 0.85142 -0.017856 -0.010634 0.006669 0.52474 13.19905 1.35205 0.006138 0.024551 0.015280 2.49353 1.57457 0.74829 -0.011918 0.001676 -0.005456 2.06551 13.14093 1.36030 0.003719 -0.001958 0.007560 8.28420 2.04557 3.42342 0.008712 -0.005795 -0.001392 7.42078 14.08649 4.10879 -0.008237 0.029944 0.009841 7.22452 3.09647 2.99850 -0.015509 0.007736 -0.025460 7.10006 12.96140 3.09060 0.009736 0.001458 0.033117 5.97302 0.47374 7.84516 0.009601 0.007666 0.008273 4.56657 0.27641 7.17191 -0.019424 0.005206 -0.001712 ----------------------------------------------------------------------------------- total drift: 0.000016 0.000013 0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2588651482 eV energy without entropy= -680.2588651482 energy(sigma->0) = -680.25886515 d Force = 0.1350401E-02[ 0.121E-02, 0.149E-02] d Energy = 0.1352442E-02-0.204E-05 d Force = 0.1628747E+01[ 0.163E+01, 0.163E+01] d Ewald = 0.1628747E+01 0.791E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001352 1 .order -0.001350 -0.001488 -0.001213 (g-gl).g = 0.104E-01 g.g = 0.102E-01 gl.gl = 0.738E-02 g(Force) = 0.102E-01 g(Stress)= 0.000E+00 ortho =-0.361E-03 gamma = 1.41342 trial = 0.15364 opt step = 0.61457 (harmonic = 0.83020) maximal distance =0.00750760 next E = -680.261533 (d E = -0.00402) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2997871E-02 (-0.3031495E+00) number of electron 560.0000004 magnetization augmentation part 34.7308881 magnetization free energy = -0.670617073475E+03 energy without entropy= -0.670617073475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6157208E-02 (-0.7227509E-02) number of electron 560.0000004 magnetization augmentation part 34.7304438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8525 0.8525 free energy = -0.670623230683E+03 energy without entropy= -0.670623230683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3871152E-03 (-0.1772366E-03) number of electron 560.0000004 magnetization augmentation part 34.7305280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 1.0054 1.6503 free energy = -0.670622843568E+03 energy without entropy= -0.670622843567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9315033E-04 (-0.1617975E-03) number of electron 560.0000004 magnetization augmentation part 34.7307796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 2.0345 0.9179 0.9179 free energy = -0.670622750417E+03 energy without entropy= -0.670622750417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1378489E-04 (-0.2987978E-04) number of electron 560.0000004 magnetization augmentation part 34.7307117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 2.3971 0.9870 0.9870 0.8266 free energy = -0.670622736632E+03 energy without entropy= -0.670622736632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5121961E-05 (-0.5765035E-05) number of electron 560.0000004 magnetization augmentation part 34.7307117 magnetization free energy = -0.670622741754E+03 energy without entropy= -0.670622741754E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8847 2 -39.1132 3 -38.4777 4 -38.5520 5 -38.8847 6 -39.1132 7 -38.5520 8 -38.4777 9 -42.4334 10 -42.7332 11 -43.5219 12 -43.3270 13 -43.4733 14 -43.4733 15 -43.3270 16 -43.5219 17 -97.8315 18 -98.3866 19 -98.3730 20 -98.8015 21 -98.3866 22 -97.8315 23 -98.8015 24 -98.3730 25 -97.2215 26 -97.2669 27 -97.3425 28 -96.8039 29 -97.2215 30 -97.2669 31 -96.8039 32 -97.3425 33 -77.6970 34 -78.6141 35 -77.7448 36 -77.9912 37 -77.1498 38 -78.1207 39 -77.3718 40 -77.7466 41 -78.1799 42 -78.5187 43 -78.4481 44 -78.4261 45 -77.6415 46 -78.1772 47 -77.7933 48 -78.1410 49 -79.2920 50 -80.0377 51 -78.4827 52 -78.8547 53 -78.3784 54 -78.0749 55 -78.1991 56 -79.0655 57 -78.6795 58 -78.8000 59 -77.6660 60 -78.6141 61 -77.6970 62 -77.9912 63 -77.7448 64 -78.1207 65 -77.1498 66 -77.7466 67 -77.3718 68 -78.5187 69 -78.1799 70 -78.4261 71 -78.4481 72 -78.1772 73 -77.6415 74 -78.1410 75 -77.7933 76 -79.2920 77 -80.0377 78 -78.8547 79 -78.4827 80 -78.0749 81 -78.3784 82 -79.0655 83 -78.1991 84 -78.8000 85 -78.6795 86 -77.6660 87 -42.4479 88 -42.8444 89 -43.6891 90 -43.6562 91 -42.2496 92 -41.9569 93 -41.4136 94 -42.3532 95 -41.3225 96 -41.6158 97 -41.6429 98 -41.6950 99 -41.9936 100 -42.4827 101 -41.4655 102 -42.4001 103 -42.3390 104 -42.1901 105 -42.1111 106 -42.3194 107 -41.5413 108 -41.5657 109 -42.4479 110 -42.8444 111 -43.6891 112 -43.6562 113 -41.9569 114 -42.2496 115 -42.3531 116 -41.4137 117 -41.6158 118 -41.3225 119 -41.6950 120 -41.6429 121 -42.4827 122 -41.9936 123 -42.4001 124 -41.4655 125 -42.1901 126 -42.3390 127 -42.3195 128 -42.1111 129 -41.5413 130 -41.5657 E-fermi : -3.4666 XC(G=0): -4.1515 alpha+bet : -3.3226 Fermi energy: -3.4665612693 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8414 2.00000 2 -31.8414 2.00000 3 -31.6052 2.00000 4 -31.6052 2.00000 5 -31.2902 2.00000 6 -31.2870 2.00000 7 -31.1998 2.00000 8 -31.1983 2.00000 9 -27.2106 2.00000 10 -27.2105 2.00000 11 -26.7738 2.00000 12 -26.7721 2.00000 13 -26.7614 2.00000 14 -26.7613 2.00000 15 -26.2524 2.00000 16 -26.2505 2.00000 17 -24.7005 2.00000 18 -24.7004 2.00000 19 -23.8774 2.00000 20 -23.8773 2.00000 21 -23.7455 2.00000 22 -23.7453 2.00000 23 -23.6199 2.00000 24 -23.5118 2.00000 25 -23.4447 2.00000 26 -23.4396 2.00000 27 -23.3937 2.00000 28 -23.3793 2.00000 29 -23.2416 2.00000 30 -23.2344 2.00000 31 -23.2289 2.00000 32 -23.2262 2.00000 33 -23.1197 2.00000 34 -23.1192 2.00000 35 -23.0290 2.00000 36 -23.0208 2.00000 37 -22.8219 2.00000 38 -22.8191 2.00000 39 -22.7576 2.00000 40 -22.7541 2.00000 41 -22.7112 2.00000 42 -22.7081 2.00000 43 -22.6685 2.00000 44 -22.6683 2.00000 45 -22.6536 2.00000 46 -22.6470 2.00000 47 -22.5872 2.00000 48 -22.5814 2.00000 49 -22.5598 2.00000 50 -22.5585 2.00000 51 -22.4399 2.00000 52 -22.4337 2.00000 53 -22.3960 2.00000 54 -22.3957 2.00000 55 -22.2311 2.00000 56 -22.2305 2.00000 57 -22.1066 2.00000 58 -22.1060 2.00000 59 -22.0431 2.00000 60 -22.0396 2.00000 61 -21.9766 2.00000 62 -21.9748 2.00000 63 -17.0513 2.00000 64 -17.0510 2.00000 65 -16.9058 2.00000 66 -16.9027 2.00000 67 -16.8552 2.00000 68 -16.8548 2.00000 69 -16.4590 2.00000 70 -16.4577 2.00000 71 -15.4170 2.00000 72 -15.4152 2.00000 73 -15.3357 2.00000 74 -15.3352 2.00000 75 -15.2912 2.00000 76 -15.2906 2.00000 77 -15.1335 2.00000 78 -15.1331 2.00000 79 -15.0927 2.00000 80 -15.0924 2.00000 81 -15.0786 2.00000 82 -15.0784 2.00000 83 -14.8757 2.00000 84 -14.8492 2.00000 85 -14.8225 2.00000 86 -14.8145 2.00000 87 -14.7916 2.00000 88 -14.7646 2.00000 89 -14.7317 2.00000 90 -14.7299 2.00000 91 -14.7246 2.00000 92 -14.7172 2.00000 93 -14.6861 2.00000 94 -14.6617 2.00000 95 -12.9297 2.00000 96 -12.9222 2.00000 97 -12.6772 2.00000 98 -12.6613 2.00000 99 -12.5409 2.00000 100 -12.5192 2.00000 101 -12.3253 2.00000 102 -12.3149 2.00000 103 -11.9984 2.00000 104 -11.9843 2.00000 105 -11.7342 2.00000 106 -11.7243 2.00000 107 -11.5132 2.00000 108 -11.4385 2.00000 109 -11.4223 2.00000 110 -11.4199 2.00000 111 -11.4142 2.00000 112 -11.3667 2.00000 113 -11.2260 2.00000 114 -11.1559 2.00000 115 -11.1248 2.00000 116 -11.0129 2.00000 117 -10.7344 2.00000 118 -10.7173 2.00000 119 -10.7030 2.00000 120 -10.6968 2.00000 121 -10.5934 2.00000 122 -10.5893 2.00000 123 -10.5008 2.00000 124 -10.4536 2.00000 125 -10.3763 2.00000 126 -10.3727 2.00000 127 -10.3383 2.00000 128 -10.3175 2.00000 129 -10.2395 2.00000 130 -10.2386 2.00000 131 -10.0918 2.00000 132 -9.9703 2.00000 133 -9.9378 2.00000 134 -9.9286 2.00000 135 -9.9121 2.00000 136 -9.8718 2.00000 137 -9.8518 2.00000 138 -9.7978 2.00000 139 -9.7400 2.00000 140 -9.6161 2.00000 141 -9.4631 2.00000 142 -9.4451 2.00000 143 -9.3720 2.00000 144 -9.3664 2.00000 145 -9.2975 2.00000 146 -9.2971 2.00000 147 -9.2953 2.00000 148 -9.2820 2.00000 149 -8.9861 2.00000 150 -8.8733 2.00000 151 -8.8307 2.00000 152 -8.7619 2.00000 153 -8.7518 2.00000 154 -8.7007 2.00000 155 -8.6941 2.00000 156 -8.5885 2.00000 157 -8.5826 2.00000 158 -8.4987 2.00000 159 -8.3420 2.00000 160 -8.2010 2.00000 161 -8.1813 2.00000 162 -8.1736 2.00000 163 -8.1548 2.00000 164 -8.0298 2.00000 165 -7.8744 2.00000 166 -7.8650 2.00000 167 -7.5649 2.00000 168 -7.5438 2.00000 169 -7.3481 2.00000 170 -7.3396 2.00000 171 -7.2544 2.00000 172 -7.2208 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0.356E+01 0.140E+01 0.679E+01 -.134E-03 0.119E-03 0.263E-03 -.303E+02 -.304E+02 -.135E+03 0.353E+02 0.357E+02 0.139E+03 -.499E+01 -.532E+01 -.368E+01 -.395E-03 0.152E-03 -.211E-03 0.654E+02 -.262E+02 -.637E+02 -.724E+02 0.297E+02 0.617E+02 0.697E+01 -.354E+01 0.206E+01 0.442E-03 0.507E-03 0.209E-03 ----------------------------------------------------------------------------------------------- 0.149E-04 0.125E-04 0.735E-05 -.114E-12 -.338E-12 0.271E-11 0.533E-14 0.546E-13 -.755E-14 -.283E-06 0.374E-06 0.271E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.45882 8.03527 3.92901 0.002349 0.003818 -0.003786 5.50167 8.48664 6.22382 -0.005306 -0.003242 0.000533 5.58971 13.32466 6.20876 0.006142 0.005608 0.010996 5.69668 2.60661 5.74300 -0.001318 -0.006315 -0.001014 9.54461 -0.00747 6.03171 -0.002349 -0.003818 0.003786 2.89993 15.59676 3.73691 0.005306 0.003242 -0.000533 2.70492 5.42119 4.21772 0.001318 0.006315 0.001014 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0.94401 1.64642 0.85332 -0.005200 -0.005706 0.002807 0.52635 13.20375 1.35441 0.010379 0.023049 0.016354 2.49365 1.57320 0.75114 -0.013447 -0.000196 -0.002800 2.06767 13.13989 1.36341 -0.003921 -0.000602 0.009900 8.28340 2.04589 3.42469 0.018052 -0.026920 -0.010804 7.41832 14.08684 4.10936 -0.005764 0.010341 0.004978 7.22445 3.09581 2.99698 -0.014269 0.008236 -0.022106 7.09943 12.95993 3.09195 0.009350 0.003587 0.030118 5.97387 0.47866 7.84497 -0.003194 -0.005047 -0.001221 4.56770 0.27825 7.17078 -0.035439 0.016114 -0.004381 ----------------------------------------------------------------------------------- total drift: 0.000015 0.000013 0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2612594758 eV energy without entropy= -680.2612594758 energy(sigma->0) = -680.26125948 d Force = 0.2334739E-02[ 0.103E-02, 0.364E-02] d Energy = 0.2394328E-02-0.596E-04 d Force = 0.4920070E+01[ 0.495E+01, 0.489E+01] d Ewald = 0.4920081E+01-0.103E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5114248E-03 (-0.4764435E-01) number of electron 560.0000005 magnetization augmentation part 34.7307966 magnetization free energy = -0.670622225207E+03 energy without entropy= -0.670622225207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9740016E-03 (-0.1139581E-02) number of electron 560.0000005 magnetization augmentation part 34.7305350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8615 0.8615 free energy = -0.670623199209E+03 energy without entropy= -0.670623199209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5934182E-04 (-0.2750873E-04) number of electron 560.0000005 magnetization augmentation part 34.7306540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 1.0006 1.6899 free energy = -0.670623139867E+03 energy without entropy= -0.670623139867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1028126E-04 (-0.2493409E-04) number of electron 560.0000005 magnetization augmentation part 34.7308098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 2.0478 0.9245 0.9245 free energy = -0.670623129586E+03 energy without entropy= -0.670623129586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1432549E-05 (-0.4627260E-05) number of electron 560.0000005 magnetization augmentation part 34.7308098 magnetization free energy = -0.670623128153E+03 energy without entropy= -0.670623128153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8819 2 -39.1125 3 -38.4773 4 -38.5516 5 -38.8819 6 -39.1125 7 -38.5516 8 -38.4773 9 -42.4341 10 -42.7320 11 -43.5256 12 -43.3257 13 -43.4715 14 -43.4715 15 -43.3257 16 -43.5256 17 -97.8298 18 -98.3858 19 -98.3713 20 -98.8028 21 -98.3858 22 -97.8298 23 -98.8028 24 -98.3713 25 -97.2201 26 -97.2670 27 -97.3408 28 -96.8028 29 -97.2201 30 -97.2670 31 -96.8028 32 -97.3408 33 -77.6964 34 -78.6172 35 -77.7409 36 -77.9947 37 -77.1518 38 -78.1223 39 -77.3688 40 -77.7441 41 -78.1788 42 -78.5189 43 -78.4446 44 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----------------------------------------------------------------------------------------------- 0.138E-04 0.121E-04 0.839E-05 -.185E-12 -.643E-12 0.244E-11 -.187E-13 -.631E-13 0.155E-13 -.134E-06 0.395E-06 -.414E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.45953 8.03598 3.92852 0.002441 0.003443 -0.004285 5.50240 8.48714 6.22387 -0.005520 -0.002688 -0.000035 5.58965 13.32559 6.20999 0.005528 0.004725 0.010278 5.69630 2.60676 5.74348 -0.000017 -0.007771 -0.002800 9.54390 -0.00818 6.03221 -0.002441 -0.003443 0.004285 2.89920 15.59626 3.73686 0.005520 0.002688 0.000035 2.70530 5.42104 4.21725 0.000017 0.007771 0.002800 2.81195 10.75781 3.75073 -0.005528 -0.004725 -0.010278 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.92719 4.02267 0.73415 0.001033 -0.010044 -0.023489 1.77751 13.05208 8.59126 -0.013496 0.011924 0.023631 5.66623 0.33545 1.86839 -0.010933 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0.005295 3.83346 7.74883 2.79039 0.041238 -0.020089 0.005304 8.15672 15.82309 1.44523 -0.072182 -0.016555 -0.036195 7.20201 14.61398 1.01601 -0.014665 0.036661 0.007031 6.23375 1.90636 10.64935 -0.015143 0.059368 0.012874 4.89569 2.68684 10.78347 0.027092 0.029384 -0.004924 1.69080 2.54305 4.99952 -0.002300 0.005835 0.005377 1.59271 13.41295 4.87451 -0.027288 0.009485 -0.006425 0.86969 2.31191 3.65655 0.008679 0.023236 0.023923 1.09059 13.44181 3.27873 -0.024318 -0.013677 0.052298 5.68118 6.85836 1.49567 0.000763 0.001980 0.007186 6.30783 8.58404 0.28245 -0.006833 -0.016038 -0.008094 6.84452 6.54911 0.56211 -0.003092 0.010883 0.008338 7.73519 9.21440 0.42480 -0.010295 0.022396 -0.002889 0.94374 1.64559 0.85407 0.000070 -0.003604 0.001200 0.52698 13.20562 1.35534 0.011772 0.022274 0.016909 2.49370 1.57265 0.75226 -0.014379 -0.000839 -0.001863 2.06852 13.13947 1.36464 -0.007091 -0.000123 0.010817 8.28308 2.04601 3.42519 0.021705 -0.035304 -0.014488 7.41735 14.08698 4.10958 -0.004772 0.002591 0.003083 7.22443 3.09555 2.99637 -0.013623 0.008447 -0.020818 7.09919 12.95935 3.09248 0.009281 0.004368 0.028946 5.97420 0.48061 7.84489 -0.008546 -0.010451 -0.005295 4.56814 0.27897 7.17033 -0.041238 0.020089 -0.005304 ----------------------------------------------------------------------------------- total drift: 0.000014 0.000013 0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2615360772 eV energy without entropy= -680.2615360772 energy(sigma->0) = -680.26153608 d Force = 0.2522862E-03[ 0.965E-04, 0.408E-03] d Energy = 0.2766014E-03-0.243E-04 d Force = 0.1960669E+01[ 0.196E+01, 0.196E+01] d Ewald = 0.1960670E+01-0.618E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7410878E-03 (-0.7309605E-01) number of electron 560.0000006 magnetization augmentation part 34.7329777 magnetization free energy = -0.670623870674E+03 energy without entropy= -0.670623870674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1550044E-02 (-0.1818489E-02) number of electron 560.0000006 magnetization augmentation part 34.7331861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9564 0.9564 free energy = -0.670625420718E+03 energy without entropy= -0.670625420718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1079094E-03 (-0.4705382E-04) number of electron 560.0000006 magnetization augmentation part 34.7327156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 1.1229 1.5657 free energy = -0.670625312809E+03 energy without entropy= -0.670625312809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1795466E-04 (-0.2751300E-04) number of electron 560.0000006 magnetization augmentation part 34.7325535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 1.9668 1.0454 1.0454 free energy = -0.670625294854E+03 energy without entropy= -0.670625294854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1327862E-05 (-0.5792401E-05) number of electron 560.0000006 magnetization augmentation part 34.7325535 magnetization free energy = -0.670625293526E+03 energy without entropy= -0.670625293526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8773 2 -39.1093 3 -38.4748 4 -38.5498 5 -38.8773 6 -39.1093 7 -38.5498 8 -38.4748 9 -42.4338 10 -42.7252 11 -43.5282 12 -43.3292 13 -43.4699 14 -43.4699 15 -43.3292 16 -43.5282 17 -97.8291 18 -98.3833 19 -98.3720 20 -98.8021 21 -98.3833 22 -97.8291 23 -98.8021 24 -98.3720 25 -97.2183 26 -97.2642 27 -97.3385 28 -96.8025 29 -97.2183 30 -97.2642 31 -96.8025 32 -97.3385 33 -77.6936 34 -78.6124 35 -77.7477 36 -78.0018 37 -77.1513 38 -78.1201 39 -77.3702 40 -77.7443 41 -78.1742 42 -78.5177 43 -78.4530 44 -78.4293 45 -77.6287 46 -78.1577 47 -77.7904 48 -78.1436 49 -79.2917 50 -80.0404 51 -78.4822 52 -78.8506 53 -78.3848 54 -78.0703 55 -78.1998 56 -79.0658 57 -78.6776 58 -78.7925 59 -77.6624 60 -78.6124 61 -77.6936 62 -78.0018 63 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-5.73401 Kinetic 10127.64140 10253.51721 10323.85605 65.24209 -45.41931 -99.89216 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.07719 -10.61099 -8.23733 -0.80290 0.30614 0.68786 ------------------------------------------------------------------------------------- Total -0.99296 0.30659 -2.62834 0.98526 0.20250 -0.20328 in kB -0.44868 0.13853 -1.18764 0.44520 0.09150 -0.09186 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.46042 8.03689 3.92787 0.004310 0.002605 -0.004041 5.50320 8.48770 6.22393 -0.005387 -0.001450 0.000235 5.58964 13.32677 6.21161 0.006076 0.002171 0.009046 5.69583 2.60684 5.74401 0.002558 -0.008533 -0.002604 9.54301 -0.00909 6.03286 -0.004310 -0.002605 0.004041 2.89840 15.59570 3.73679 0.005387 0.001450 -0.000235 2.70577 5.42096 4.21671 -0.002558 0.008533 0.002604 2.81196 10.75663 3.74911 -0.006076 -0.002171 -0.009046 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92743 4.02213 0.73405 0.003867 -0.010487 -0.021481 1.77694 13.05146 8.59303 -0.009633 0.016013 0.018211 5.66618 0.33510 1.86876 -0.011444 -0.014199 0.014504 2.73542 7.69270 8.09197 0.011444 0.014199 -0.014504 6.62467 11.03194 1.36770 0.009633 -0.016013 -0.018211 6.47417 4.00567 9.22667 -0.003867 0.010487 0.021481 8.48894 13.51877 7.97991 0.008794 0.007328 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0.007489 ----------------------------------------------------------------------------------- total drift: 0.000012 0.000012 0.000012 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2634845120 eV energy without entropy= -680.2634845120 energy(sigma->0) = -680.26348451 d Force = 0.1964045E-02[ 0.114E-02, 0.279E-02] d Energy = 0.1948435E-02 0.156E-04 d Force = 0.2992379E+01[ 0.300E+01, 0.299E+01] d Ewald = 0.2992380E+01-0.770E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001948 1 .order -0.001964 -0.002790 -0.001138 (g-gl).g = 0.795E-02 g.g = 0.947E-02 gl.gl = 0.102E-01 g(Force) = 0.947E-02 g(Stress)= 0.000E+00 ortho = 0.529E-03 gamma = 0.77950 trial = 0.28230 opt step = 0.47665 (harmonic = 0.47665) maximal distance =0.00521456 next E = -680.263892 (d E = -0.00236) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1486275E-03 (-0.3460124E-01) number of electron 560.0000007 magnetization augmentation part 34.7341671 magnetization free energy = -0.670625146227E+03 energy without entropy= -0.670625146227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7295023E-03 (-0.8551105E-03) number of electron 560.0000007 magnetization augmentation part 34.7343211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 0.9700 free energy = -0.670625875729E+03 energy without entropy= -0.670625875729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4979609E-04 (-0.2175167E-04) number of electron 560.0000007 magnetization augmentation part 34.7340187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 1.1121 1.5974 free energy = -0.670625825933E+03 energy without entropy= -0.670625825933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7962364E-05 (-0.1227249E-04) number of electron 560.0000007 magnetization augmentation part 34.7339212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.0092 1.0422 1.0422 free energy = -0.670625817970E+03 energy without entropy= -0.670625817970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2726738E-06 (-0.2434406E-05) number of electron 560.0000007 magnetization augmentation part 34.7339212 magnetization free energy = -0.670625817698E+03 energy without entropy= -0.670625817698E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8736 2 -39.1065 3 -38.4726 4 -38.5480 5 -38.8736 6 -39.1065 7 -38.5480 8 -38.4726 9 -42.4334 10 -42.7195 11 -43.5297 12 -43.3322 13 -43.4686 14 -43.4686 15 -43.3322 16 -43.5297 17 -97.8285 18 -98.3813 19 -98.3719 20 -98.8015 21 -98.3813 22 -97.8285 23 -98.8015 24 -98.3719 25 -97.2166 26 -97.2620 27 -97.3368 28 -96.8017 29 -97.2166 30 -97.2620 31 -96.8017 32 -97.3368 33 -77.6915 34 -78.6090 35 -77.7517 36 -78.0061 37 -77.1500 38 -78.1181 39 -77.3715 40 -77.7440 41 -78.1708 42 -78.5165 43 -78.4582 44 -78.4307 45 -77.6213 46 -78.1479 47 -77.7880 48 -78.1444 49 -79.2931 50 -80.0415 51 -78.4824 52 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----------------------------------------------------------------------------------------------- 0.972E-05 0.108E-04 0.130E-04 -.108E-11 -.995E-13 -.389E-11 -.311E-13 -.950E-13 -.622E-14 -.153E-07 0.306E-06 0.586E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.46103 8.03751 3.92742 0.005545 0.001958 -0.003831 5.50376 8.48809 6.22398 -0.005550 -0.000940 0.000085 5.58964 13.32758 6.21273 0.006048 0.001079 0.008911 5.69551 2.60690 5.74438 0.004116 -0.009309 -0.002853 9.54240 -0.00971 6.03331 -0.005545 -0.001958 0.003831 2.89784 15.59531 3.73675 0.005550 0.000940 -0.000085 2.70609 5.42090 4.21634 -0.004116 0.009309 0.002853 2.81196 10.75582 3.74799 -0.006048 -0.001079 -0.008911 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.92759 4.02177 0.73399 0.005866 -0.010690 -0.019920 1.77654 13.05103 8.59424 -0.006649 0.018796 0.014309 5.66616 0.33487 1.86901 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4.11011 -0.002716 -0.022459 -0.002843 7.22406 3.09520 2.99467 0.011182 0.002826 0.015291 7.09890 12.95827 3.09423 -0.012927 -0.002315 -0.014740 5.97469 0.48434 7.84461 0.014773 0.017867 0.012825 4.56810 0.28091 7.16930 0.031680 -0.018345 0.016296 ----------------------------------------------------------------------------------- total drift: 0.000010 0.000011 0.000014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2638574718 eV energy without entropy= -680.2638574718 energy(sigma->0) = -680.26385747 d Force = 0.3841511E-03[-0.150E-04, 0.783E-03] d Energy = 0.3729598E-03 0.112E-04 d Force = 0.2066238E+01[ 0.207E+01, 0.206E+01] d Ewald = 0.2066238E+01-0.128E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3968344E-04 (-0.6673843E-01) number of electron 560.0000008 magnetization augmentation part 34.7340756 magnetization free energy = -0.670625857654E+03 energy without entropy= -0.670625857654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1341822E-02 (-0.1517663E-02) number of electron 560.0000008 magnetization augmentation part 34.7347879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 0.9169 free energy = -0.670627199475E+03 energy without entropy= -0.670627199475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7888934E-04 (-0.3519824E-04) number of electron 560.0000008 magnetization augmentation part 34.7344224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 1.0445 1.8475 free energy = -0.670627120586E+03 energy without entropy= -0.670627120586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1814747E-04 (-0.2789476E-04) number of electron 560.0000008 magnetization augmentation part 34.7341018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3089 2.0888 0.9189 0.9189 free energy = -0.670627102438E+03 energy without entropy= -0.670627102438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2735542E-06 (-0.5112113E-05) number of electron 560.0000008 magnetization augmentation part 34.7341018 magnetization free energy = -0.670627102165E+03 energy without entropy= -0.670627102165E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8734 2 -39.1043 3 -38.4720 4 -38.5476 5 -38.8734 6 -39.1043 7 -38.5476 8 -38.4720 9 -42.4363 10 -42.7232 11 -43.5263 12 -43.3324 13 -43.4679 14 -43.4679 15 -43.3324 16 -43.5263 17 -97.8296 18 -98.3796 19 -98.3743 20 -98.7997 21 -98.3796 22 -97.8296 23 -98.7997 24 -98.3743 25 -97.2157 26 -97.2605 27 -97.3352 28 -96.8000 29 -97.2157 30 -97.2605 31 -96.8000 32 -97.3352 33 -77.6946 34 -78.6090 35 -77.7529 36 -77.9955 37 -77.1475 38 -78.1145 39 -77.3720 40 -77.7415 41 -78.1717 42 -78.5170 43 -78.4597 44 -78.4283 45 -77.6246 46 -78.1581 47 -77.7864 48 -78.1409 49 -79.2936 50 -80.0413 51 -78.4843 52 -78.8489 53 -78.3879 54 -78.0698 55 -78.1974 56 -79.0661 57 -78.6773 58 -78.7872 59 -77.6599 60 -78.6090 61 -77.6946 62 -77.9955 63 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0.00000 301 3.2162 0.00000 302 3.2743 0.00000 303 3.2792 0.00000 304 3.3233 0.00000 305 3.3396 0.00000 306 3.3671 0.00000 307 3.4499 0.00000 308 3.4861 0.00000 309 3.5066 0.00000 310 3.5433 0.00000 311 3.5760 0.00000 312 3.5761 0.00000 313 3.6239 0.00000 314 3.6384 0.00000 315 3.7166 0.00000 316 3.7205 0.00000 317 3.7950 0.00000 318 3.8580 0.00000 319 3.8822 0.00000 320 3.9635 0.00000 321 3.9643 0.00000 322 3.9910 0.00000 323 3.9967 0.00000 324 4.0343 0.00000 325 4.0784 0.00000 326 4.1405 0.00000 327 4.1555 0.00000 328 4.1564 0.00000 329 4.1629 0.00000 330 4.2279 0.00000 331 4.2519 0.00000 332 4.2762 0.00000 333 4.2937 0.00000 334 4.3143 0.00000 335 4.3350 0.00000 336 4.3874 0.00000 337 4.3882 0.00000 338 4.3978 0.00000 339 4.4155 0.00000 340 4.4825 0.00000 341 4.5030 0.00000 342 4.5068 0.00000 343 4.5549 0.00000 344 4.5633 0.00000 345 4.6127 0.00000 346 4.6161 0.00000 347 4.6274 0.00000 348 4.6686 0.00000 349 4.6746 0.00000 350 4.6878 0.00000 351 4.7143 0.00000 352 4.7246 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.46187 8.03831 3.92680 0.004614 0.002560 -0.002952 5.50435 8.48855 6.22403 -0.005806 -0.000464 -0.000818 5.58973 13.32860 6.21424 0.005260 -0.000435 0.008607 5.69518 2.60682 5.74479 0.002546 -0.009069 -0.003499 9.54156 -0.01051 6.03392 -0.004614 -0.002560 0.002952 2.89725 15.59485 3.73670 0.005806 0.000464 0.000818 2.70642 5.42098 4.21594 -0.002546 0.009069 0.003499 2.81187 10.75480 3.74648 -0.005260 0.000435 -0.008607 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.92788 4.02115 0.73360 -0.001023 -0.007940 -0.014699 1.77596 13.05079 8.59596 -0.005941 0.015083 0.008195 5.66594 0.33434 1.86955 -0.009199 -0.011639 0.013628 2.73566 7.69346 8.09118 0.009199 0.011639 -0.013628 6.62564 11.03261 1.36477 0.005941 -0.015083 -0.008195 6.47372 4.00665 9.22713 0.001023 0.007940 0.014699 8.48834 13.51771 7.98200 -0.025694 0.015516 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-0.009631 0.013097 ----------------------------------------------------------------------------------- total drift: 0.000007 0.000011 0.000008 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2654188304 eV energy without entropy= -680.2654188304 energy(sigma->0) = -680.26541883 d Force = 0.1564454E-02[ 0.114E-02, 0.199E-02] d Energy = 0.1561359E-02 0.310E-05 d Force = 0.3932134E+01[ 0.394E+01, 0.393E+01] d Ewald = 0.3932134E+01 0.325E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001561 1 .order -0.001564 -0.001989 -0.001140 (g-gl).g = 0.704E-02 g.g = 0.625E-02 gl.gl = 0.947E-02 g(Force) = 0.625E-02 g(Stress)= 0.000E+00 ortho =-0.770E-04 gamma = 0.74348 trial = 0.32117 opt step = 0.75250 (harmonic = 0.75250) maximal distance =0.00679754 next E = -680.266187 (d E = -0.00233) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1854237E-02 (-0.1203867E+00) number of electron 560.0000009 magnetization augmentation part 34.7344246 magnetization free energy = -0.670625248202E+03 energy without entropy= -0.670625248202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2434197E-02 (-0.2755465E-02) number of electron 560.0000009 magnetization augmentation part 34.7354436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9173 0.9173 free energy = -0.670627682399E+03 energy without entropy= -0.670627682399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1437760E-03 (-0.6380828E-04) number of electron 560.0000009 magnetization augmentation part 34.7348926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 1.0420 1.8478 free energy = -0.670627538623E+03 energy without entropy= -0.670627538622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3454367E-04 (-0.5154640E-04) number of electron 560.0000009 magnetization augmentation part 34.7344325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.0859 0.9178 0.9178 free energy = -0.670627504079E+03 energy without entropy= -0.670627504079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1722292E-05 (-0.9601782E-05) number of electron 560.0000009 magnetization augmentation part 34.7344325 magnetization free energy = -0.670627502357E+03 energy without entropy= -0.670627502357E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8742 2 -39.1019 3 -38.4721 4 -38.5477 5 -38.8742 6 -39.1019 7 -38.5477 8 -38.4721 9 -42.4410 10 -42.7295 11 -43.5214 12 -43.3326 13 -43.4673 14 -43.4673 15 -43.3326 16 -43.5214 17 -97.8313 18 -98.3778 19 -98.3775 20 -98.7975 21 -98.3778 22 -97.8313 23 -98.7975 24 -98.3775 25 -97.2152 26 -97.2589 27 -97.3335 28 -96.7983 29 -97.2152 30 -97.2589 31 -96.7983 32 -97.3335 33 -77.6993 34 -78.6086 35 -77.7553 36 -77.9816 37 -77.1460 38 -78.1098 39 -77.3725 40 -77.7389 41 -78.1730 42 -78.5179 43 -78.4626 44 -78.4255 45 -77.6280 46 -78.1716 47 -77.7847 48 -78.1366 49 -79.2942 50 -80.0412 51 -78.4878 52 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----------------------------------------------------------------------------------------------- 0.446E-05 0.114E-04 -.886E-05 0.426E-12 0.551E-12 -.465E-11 -.124E-13 0.933E-13 0.107E-13 0.998E-07 0.325E-06 0.552E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.46300 8.03938 3.92598 0.002985 0.003348 -0.001689 5.50515 8.48917 6.22410 -0.005594 -0.000359 -0.001452 5.58985 13.32996 6.21627 0.003288 -0.001462 0.007724 5.69474 2.60672 5.74534 0.001007 -0.008711 -0.004408 9.54043 -0.01158 6.03474 -0.002985 -0.003348 0.001689 2.89645 15.59423 3.73662 0.005594 0.000359 0.001452 2.70686 5.42108 4.21539 -0.001007 0.008711 0.004408 2.81175 10.75344 3.74446 -0.003288 0.001462 -0.007724 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.92828 4.02032 0.73307 -0.010362 -0.004405 -0.007927 1.77517 13.05048 8.59826 -0.005052 0.010168 0.000557 5.66564 0.33364 1.87027 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-0.007754 0.023324 0.004019 7.22404 3.09491 2.99322 0.007523 0.006010 0.013124 7.09809 12.95692 3.09574 -0.008545 0.001785 -0.005018 5.97580 0.48937 7.84475 -0.017757 -0.014493 -0.010229 4.56920 0.28252 7.16867 -0.000323 0.001976 0.008911 ----------------------------------------------------------------------------------- total drift: 0.000005 0.000012 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2661889045 eV energy without entropy= -680.2661889045 energy(sigma->0) = -680.26618890 d Force = 0.7723485E-03[ 0.137E-04, 0.153E-02] d Energy = 0.7700741E-03 0.227E-05 d Force = 0.5301258E+01[ 0.531E+01, 0.529E+01] d Ewald = 0.5301259E+01-0.753E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3851664E-03 (-0.5495887E-01) number of electron 560.0000009 magnetization augmentation part 34.7335325 magnetization free energy = -0.670627889245E+03 energy without entropy= -0.670627889245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1112699E-02 (-0.1248503E-02) number of electron 560.0000009 magnetization augmentation part 34.7335775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9339 0.9339 free energy = -0.670629001945E+03 energy without entropy= -0.670629001945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5618143E-04 (-0.2711530E-04) number of electron 560.0000009 magnetization augmentation part 34.7335961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 1.0554 1.7515 free energy = -0.670628945763E+03 energy without entropy= -0.670628945763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1223921E-04 (-0.1913369E-04) number of electron 560.0000009 magnetization augmentation part 34.7336292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.9957 0.9348 0.9348 free energy = -0.670628933524E+03 energy without entropy= -0.670628933524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8668212E-06 (-0.3451845E-05) number of electron 560.0000009 magnetization augmentation part 34.7336292 magnetization free energy = -0.670628934391E+03 energy without entropy= -0.670628934391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8743 2 -39.1012 3 -38.4744 4 -38.5477 5 -38.8743 6 -39.1012 7 -38.5477 8 -38.4744 9 -42.4423 10 -42.7289 11 -43.5188 12 -43.3302 13 -43.4657 14 -43.4657 15 -43.3302 16 -43.5188 17 -97.8314 18 -98.3773 19 -98.3767 20 -98.7967 21 -98.3773 22 -97.8314 23 -98.7967 24 -98.3767 25 -97.2158 26 -97.2590 27 -97.3328 28 -96.7977 29 -97.2158 30 -97.2590 31 -96.7977 32 -97.3328 33 -77.7017 34 -78.6088 35 -77.7493 36 -77.9788 37 -77.1490 38 -78.1086 39 -77.3726 40 -77.7411 41 -78.1746 42 -78.5167 43 -78.4565 44 -78.4233 45 -77.6328 46 -78.1692 47 -77.7881 48 -78.1361 49 -79.2893 50 -80.0408 51 -78.4876 52 -78.8496 53 -78.3880 54 -78.0706 55 -78.2005 56 -79.0659 57 -78.6760 58 -78.7862 59 -77.6609 60 -78.6088 61 -77.7017 62 -77.9788 63 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0.00000 301 3.2166 0.00000 302 3.2698 0.00000 303 3.2786 0.00000 304 3.3190 0.00000 305 3.3412 0.00000 306 3.3680 0.00000 307 3.4478 0.00000 308 3.4706 0.00000 309 3.5075 0.00000 310 3.5450 0.00000 311 3.5716 0.00000 312 3.5748 0.00000 313 3.6140 0.00000 314 3.6366 0.00000 315 3.7092 0.00000 316 3.7214 0.00000 317 3.7913 0.00000 318 3.8573 0.00000 319 3.8803 0.00000 320 3.9616 0.00000 321 3.9631 0.00000 322 3.9903 0.00000 323 3.9949 0.00000 324 4.0300 0.00000 325 4.0769 0.00000 326 4.1390 0.00000 327 4.1518 0.00000 328 4.1556 0.00000 329 4.1605 0.00000 330 4.2265 0.00000 331 4.2451 0.00000 332 4.2705 0.00000 333 4.2910 0.00000 334 4.3109 0.00000 335 4.3298 0.00000 336 4.3784 0.00000 337 4.3820 0.00000 338 4.4000 0.00000 339 4.4125 0.00000 340 4.4753 0.00000 341 4.4954 0.00000 342 4.5084 0.00000 343 4.5490 0.00000 344 4.5586 0.00000 345 4.6089 0.00000 346 4.6171 0.00000 347 4.6238 0.00000 348 4.6662 0.00000 349 4.6704 0.00000 350 4.6841 0.00000 351 4.7097 0.00000 352 4.7174 0.00000 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.46375 8.04010 3.92544 0.002190 0.002252 -0.001164 5.50560 8.48956 6.22413 -0.004634 -0.000803 -0.002388 5.58996 13.33082 6.21764 0.001699 -0.001487 0.007415 5.69447 2.60657 5.74564 0.001414 -0.008063 -0.004750 9.53968 -0.01230 6.03528 -0.002190 -0.002252 0.001164 2.89600 15.59384 3.73659 0.004634 0.000803 0.002388 2.70713 5.42123 4.21508 -0.001414 0.008063 0.004750 2.81164 10.75258 3.74309 -0.001699 0.001487 -0.007415 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.92842 4.01975 0.73266 -0.012550 -0.003451 -0.003708 1.77462 13.05038 8.59974 -0.006531 0.001423 -0.003642 5.66540 0.33312 1.87085 -0.005826 -0.005142 0.008731 2.73620 7.69468 8.08988 0.005826 0.005142 -0.008731 6.62698 11.03302 1.36098 0.006531 -0.001423 0.003642 6.47318 4.00805 9.22806 0.012550 0.003451 0.003708 8.48702 13.51678 7.98341 -0.010114 0.017786 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----------------------------------------------------------------------------------- total drift: 0.000003 0.000012 -0.000017 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2677364379 eV energy without entropy= -680.2677364378 energy(sigma->0) = -680.26773644 d Force = 0.1546792E-02[ 0.125E-02, 0.184E-02] d Energy = 0.1547533E-02-0.742E-06 d Force = 0.4105518E+01[ 0.411E+01, 0.410E+01] d Ewald = 0.4105518E+01-0.925E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001548 1 .order -0.001547 -0.001843 -0.001251 (g-gl).g = 0.846E-02 g.g = 0.902E-02 gl.gl = 0.625E-02 g(Force) = 0.902E-02 g(Stress)= 0.000E+00 ortho = 0.317E-04 gamma = 1.35333 trial = 0.20323 opt step = 0.63246 (harmonic = 0.63246) maximal distance =0.00791055 next E = -680.269056 (d E = -0.00287) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3559325E-02 (-0.2452907E+00) number of electron 560.0000010 magnetization augmentation part 34.7311194 magnetization free energy = -0.670625374199E+03 energy without entropy= -0.670625374199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4949468E-02 (-0.5536776E-02) number of electron 560.0000010 magnetization augmentation part 34.7313082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.670630323667E+03 energy without entropy= -0.670630323667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2742896E-03 (-0.1210609E-03) number of electron 560.0000010 magnetization augmentation part 34.7311648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4041 1.0586 1.7497 free energy = -0.670630049377E+03 energy without entropy= -0.670630049377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8329526E-04 (-0.8609478E-04) number of electron 560.0000010 magnetization augmentation part 34.7311605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 2.0084 0.9303 0.9303 free energy = -0.670629966082E+03 energy without entropy= -0.670629966082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1155327E-05 (-0.1598709E-04) number of electron 560.0000010 magnetization augmentation part 34.7312408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 2.2871 1.0079 1.0079 0.8184 free energy = -0.670629967237E+03 energy without entropy= -0.670629967237E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1904984E-05 (-0.3093051E-05) number of electron 560.0000010 magnetization augmentation part 34.7312408 magnetization free energy = -0.670629969142E+03 energy without entropy= -0.670629969142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251793 Edisp (eV): -9.63904 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 104070.50283103400.58893************ -523.38739 236.99635 750.48075 Hartree113071.04824112679.07349************ -242.34757 43.13316 425.52845 E(xc) -2505.12724 -2507.42946 -2507.61994 -0.75301 0.27387 3.07825 Local ************************211483.12526 702.46344 -238.09234 -1071.50677 n-local -671.01694 -674.00834 -677.07398 -4.18195 6.38432 -2.39251 augment 150.42753 157.87451 166.15470 3.85507 -3.58441 -5.76382 Kinetic 10128.20944 10253.34907 10322.40379 66.29124 -45.38826 -100.26947 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06326 -10.61773 -8.23786 -0.80855 0.31913 0.68564 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2690091938 eV energy without entropy= -680.2690091938 energy(sigma->0) = -680.26900919 d Force = 0.1232644E-02[-0.176E-03, 0.264E-02] d Energy = 0.1272756E-02-0.401E-04 d Force = 0.8708992E+01[ 0.873E+01, 0.868E+01] d Ewald = 0.8708998E+01-0.610E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3577759E-03 (-0.6241453E-01) number of electron 560.0000009 magnetization augmentation part 34.7319382 magnetization free energy = -0.670630325013E+03 energy without entropy= -0.670630325013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1316361E-02 (-0.1479099E-02) number of electron 560.0000009 magnetization augmentation part 34.7316399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 0.9657 free energy = -0.670631641374E+03 energy without entropy= -0.670631641374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7930877E-04 (-0.3441328E-04) number of electron 560.0000009 magnetization augmentation part 34.7316104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 1.0694 1.8629 free energy = -0.670631562065E+03 energy without entropy= -0.670631562065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1252242E-04 (-0.2624674E-04) number of electron 560.0000009 magnetization augmentation part 34.7316874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 2.1030 0.9729 0.9729 free energy = -0.670631549543E+03 energy without entropy= -0.670631549543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4038011E-06 (-0.4957355E-05) number of electron 560.0000009 magnetization augmentation part 34.7316874 magnetization free energy = -0.670631549139E+03 energy without entropy= -0.670631549139E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8725 2 -39.0987 3 -38.4794 4 -38.5467 5 -38.8725 6 -39.0987 7 -38.5467 8 -38.4794 9 -42.4419 10 -42.7205 11 -43.5140 12 -43.3292 13 -43.4621 14 -43.4621 15 -43.3292 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9.21815 0.41680 -0.024195 0.010162 -0.007537 0.94160 1.63818 0.86120 0.002927 0.006975 0.007641 0.53332 13.22377 1.36535 0.011865 0.009437 0.009883 2.49222 1.56697 0.76226 -0.002324 -0.003401 0.008971 2.07472 13.13443 1.37594 -0.011874 -0.001725 0.004516 8.28116 2.04675 3.42927 0.006268 -0.017639 -0.010975 7.40851 14.08732 4.11162 0.002290 -0.014976 0.000550 7.22429 3.09481 2.99153 0.000826 0.007654 0.001923 7.09657 12.95499 3.09806 0.000883 0.001432 0.009771 5.97660 0.49640 7.84451 0.002398 0.013500 0.008612 4.57052 0.28530 7.16815 0.005338 0.001138 0.012483 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000010 -0.000063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2702664033 eV energy without entropy= -680.2702664033 energy(sigma->0) = -680.27026640 d Force = 0.1224167E-02[ 0.742E-03, 0.171E-02] d Energy = 0.1257209E-02-0.330E-04 d Force = 0.3640964E+01[ 0.365E+01, 0.364E+01] d Ewald = 0.3640966E+01-0.224E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001257 1 .order -0.001224 -0.001706 -0.000742 (g-gl).g = 0.663E-02 g.g = 0.620E-02 gl.gl = 0.902E-02 g(Force) = 0.620E-02 g(Stress)= 0.000E+00 ortho =-0.410E-03 gamma = 0.73448 trial = 0.28908 opt step = 0.51160 (harmonic = 0.51160) maximal distance =0.00498759 next E = -680.270519 (d E = -0.00151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2052180E-03 (-0.3687965E-01) number of electron 560.0000009 magnetization augmentation part 34.7321732 magnetization free energy = -0.670631344325E+03 energy without entropy= -0.670631344325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7798754E-03 (-0.8779216E-03) number of electron 560.0000009 magnetization augmentation part 34.7319602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.670632124200E+03 energy without entropy= -0.670632124200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4920737E-04 (-0.1952062E-04) number of electron 560.0000009 magnetization augmentation part 34.7319435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 1.0655 1.8776 free energy = -0.670632074993E+03 energy without entropy= -0.670632074993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6792630E-05 (-0.1495220E-04) number of electron 560.0000009 magnetization augmentation part 34.7320257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.1350 1.0068 1.0068 free energy = -0.670632068200E+03 energy without entropy= -0.670632068200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2007437E-06 (-0.2882425E-05) number of electron 560.0000009 magnetization augmentation part 34.7320257 magnetization free energy = -0.670632068000E+03 energy without entropy= -0.670632068000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8707 2 -39.0970 3 -38.4781 4 -38.5457 5 -38.8707 6 -39.0970 7 -38.5457 8 -38.4781 9 -42.4395 10 -42.7156 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6.84526 6.55276 0.56158 0.012624 0.004011 0.007949 7.73696 9.21875 0.41602 -0.005745 0.000017 -0.004294 0.94138 1.63755 0.86198 0.004861 0.008437 0.006700 0.53400 13.22549 1.36635 0.010651 0.008792 0.009713 2.49197 1.56641 0.76323 0.002393 -0.004486 0.011093 2.07515 13.13386 1.37697 -0.011397 -0.000025 0.005447 8.28095 2.04686 3.42961 0.005531 -0.017032 -0.010478 7.40769 14.08744 4.11184 0.005258 -0.030556 -0.001225 7.22433 3.09485 2.99119 0.002839 0.007842 0.004589 7.09630 12.95464 3.09864 -0.001413 -0.000343 0.005178 5.97666 0.49775 7.84445 0.013209 0.024825 0.017167 4.57058 0.28598 7.16809 0.027786 -0.011368 0.018583 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000009 -0.000078 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2705349898 eV energy without entropy= -680.2705349898 energy(sigma->0) = -680.27053499 d Force = 0.2716184E-03[-0.280E-04, 0.571E-03] d Energy = 0.2685865E-03 0.303E-05 d Force = 0.2809486E+01[ 0.281E+01, 0.281E+01] d Ewald = 0.2809486E+01-0.456E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3860302E-04 (-0.6341534E-01) number of electron 560.0000009 magnetization augmentation part 34.7339741 magnetization free energy = -0.670632029597E+03 energy without entropy= -0.670632029597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1314087E-02 (-0.1520365E-02) number of electron 560.0000009 magnetization augmentation part 34.7340689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.670633343684E+03 energy without entropy= -0.670633343684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8719570E-04 (-0.3670455E-04) number of electron 560.0000009 magnetization augmentation part 34.7339239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 1.0671 1.7180 free energy = -0.670633256488E+03 energy without entropy= -0.670633256488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1348244E-04 (-0.2828920E-04) number of electron 560.0000009 magnetization augmentation part 34.7339362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 1.9392 0.9963 0.9963 free energy = -0.670633243006E+03 energy without entropy= -0.670633243006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1516128E-05 (-0.5526006E-05) number of electron 560.0000009 magnetization augmentation part 34.7339362 magnetization free energy = -0.670633241490E+03 energy without entropy= -0.670633241490E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8699 2 -39.0955 3 -38.4782 4 -38.5454 5 -38.8699 6 -39.0955 7 -38.5454 8 -38.4782 9 -42.4426 10 -42.7183 11 -43.5127 12 -43.3384 13 -43.4614 14 -43.4614 15 -43.3384 16 -43.5127 17 -97.8299 18 -98.3751 19 -98.3697 20 -98.7945 21 -98.3751 22 -97.8299 23 -98.7945 24 -98.3697 25 -97.2174 26 -97.2552 27 -97.3323 28 -96.7967 29 -97.2174 30 -97.2552 31 -96.7967 32 -97.3323 33 -77.6959 34 -78.6026 35 -77.7482 36 -77.9800 37 -77.1460 38 -78.1048 39 -77.3769 40 -77.7412 41 -78.1687 42 -78.5097 43 -78.4595 44 -78.4237 45 -77.6313 46 -78.1566 47 -77.7821 48 -78.1357 49 -79.2756 50 -80.0419 51 -78.4864 52 -78.8415 53 -78.4042 54 -78.0681 55 -78.2134 56 -79.0672 57 -78.6742 58 -78.7817 59 -77.6629 60 -78.6026 61 -77.6959 62 -77.9800 63 -77.7482 64 -78.1048 65 -77.1460 66 -77.7412 67 -77.3769 68 -78.5097 69 -78.1687 70 -78.4237 71 -78.4595 72 -78.1566 73 -77.6313 74 -78.1357 75 -77.7821 76 -79.2756 77 -80.0419 78 -78.8415 79 -78.4864 80 -78.0681 81 -78.4042 82 -79.0672 83 -78.2134 84 -78.7817 85 -78.6742 86 -77.6629 87 -42.4590 88 -42.8161 89 -43.7127 90 -43.6694 91 -42.2407 92 -41.9362 93 -41.4362 94 -42.3494 95 -41.3533 96 -41.6058 97 -41.6832 98 -41.6941 99 -42.0203 100 -42.4787 101 -41.4734 102 -42.4082 103 -42.3196 104 -42.1604 105 -42.1217 106 -42.2975 107 -41.5319 108 -41.5516 109 -42.4590 110 -42.8162 111 -43.7127 112 -43.6694 113 -41.9363 114 -42.2407 115 -42.3494 116 -41.4362 117 -41.6058 118 -41.3533 119 -41.6941 120 -41.6832 121 -42.4787 122 -42.0203 123 -42.4082 124 -41.4734 125 -42.1604 126 -42.3196 127 -42.2975 128 -42.1218 129 -41.5319 130 -41.5516 E-fermi : -3.4665 XC(G=0): -4.1576 alpha+bet : -3.3226 Fermi energy: -3.4665310867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8240 2.00000 2 -31.8240 2.00000 3 -31.5904 2.00000 4 -31.5904 2.00000 5 -31.2832 2.00000 6 -31.2800 2.00000 7 -31.2000 2.00000 8 -31.1987 2.00000 9 -27.2042 2.00000 10 -27.2041 2.00000 11 -26.7580 2.00000 12 -26.7563 2.00000 13 -26.7555 2.00000 14 -26.7554 2.00000 15 -26.2501 2.00000 16 -26.2483 2.00000 17 -24.7132 2.00000 18 -24.7132 2.00000 19 -23.8676 2.00000 20 -23.8675 2.00000 21 -23.7469 2.00000 22 -23.7468 2.00000 23 -23.6017 2.00000 24 -23.4915 2.00000 25 -23.4365 2.00000 26 -23.4299 2.00000 27 -23.3893 2.00000 28 -23.3632 2.00000 29 -23.2498 2.00000 30 -23.2342 2.00000 31 -23.2231 2.00000 32 -23.2161 2.00000 33 -23.1405 2.00000 34 -23.1399 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283 1.3613 0.00000 284 1.4790 0.00000 285 1.8445 0.00000 286 1.8510 0.00000 287 2.1460 0.00000 288 2.5112 0.00000 289 2.6553 0.00000 290 2.7317 0.00000 291 2.7591 0.00000 292 2.7614 0.00000 293 2.8047 0.00000 294 2.8981 0.00000 295 2.9315 0.00000 296 3.0517 0.00000 297 3.0739 0.00000 298 3.0763 0.00000 299 3.1553 0.00000 300 3.2053 0.00000 301 3.2194 0.00000 302 3.2701 0.00000 303 3.2804 0.00000 304 3.3250 0.00000 305 3.3438 0.00000 306 3.3715 0.00000 307 3.4506 0.00000 308 3.4825 0.00000 309 3.5111 0.00000 310 3.5472 0.00000 311 3.5762 0.00000 312 3.5774 0.00000 313 3.6191 0.00000 314 3.6397 0.00000 315 3.7139 0.00000 316 3.7225 0.00000 317 3.7930 0.00000 318 3.8578 0.00000 319 3.8791 0.00000 320 3.9639 0.00000 321 3.9649 0.00000 322 3.9973 0.00000 323 3.9979 0.00000 324 4.0316 0.00000 325 4.0806 0.00000 326 4.1402 0.00000 327 4.1567 0.00000 328 4.1580 0.00000 329 4.1636 0.00000 330 4.2332 0.00000 331 4.2535 0.00000 332 4.2756 0.00000 333 4.2957 0.00000 334 4.3045 0.00000 335 4.3363 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8.96921 -0.000991 0.016109 -0.001945 2.54851 5.21343 22.15474 -0.013318 -0.032000 -0.007996 7.58338 10.70355 5.68691 -0.020185 -0.007938 0.012922 7.31065 5.02874 5.62621 -0.019242 0.002102 -0.017846 1.60041 14.62235 9.81125 0.011499 -0.041005 0.022182 2.45340 1.07145 9.41003 0.004867 -0.003529 0.004474 7.07604 10.39676 8.24217 -0.006064 -0.000750 -0.010775 6.69611 5.99672 9.58228 0.003457 0.013211 0.005758 0.85143 10.95816 6.00111 0.001624 -0.006803 -0.005292 0.58944 5.16434 6.21439 -0.003871 0.008798 -0.004762 2.99099 8.19176 2.56070 0.006931 -0.006522 0.006800 3.86361 3.72196 1.18175 -0.003455 -0.015630 0.008964 3.78353 12.48677 1.08637 -0.011329 -0.018819 0.012912 -0.00248 3.99831 1.44966 -0.027862 -0.029818 -0.005933 8.53023 11.60042 1.43708 -0.043544 0.016542 -0.023009 1.45587 5.83216 1.70941 0.006892 0.020928 0.010382 1.25694 10.86700 1.49904 0.017904 -0.005867 -0.002792 8.64788 6.27899 1.33705 0.016526 -0.018529 0.007257 9.04066 9.22173 1.57050 -0.004310 -0.001230 0.003428 3.83877 1.39375 1.95467 0.012623 0.007811 -0.005445 4.53715 14.78248 1.48666 0.020284 0.023082 -0.013292 5.92693 2.47236 1.74373 -0.000812 0.004743 0.002688 6.10695 12.93664 1.62717 0.039061 0.001374 -0.010905 9.40957 5.41619 3.47208 0.002169 0.012273 -0.034983 9.45470 10.64928 3.48597 0.014024 -0.000295 -0.021874 4.37349 3.23980 3.49956 0.010247 0.002901 -0.012185 4.35579 13.22712 3.34586 -0.010910 -0.023702 0.011716 7.29522 15.57907 0.99152 0.000991 -0.016109 0.001945 5.85309 2.81437 10.80598 0.013318 0.032000 0.007996 1.09095 2.99906 4.33451 0.019242 -0.002102 0.017846 0.81822 13.37985 4.27381 0.020185 0.007938 -0.012922 5.94820 6.95635 0.55070 -0.004867 0.003529 -0.004474 6.80119 9.46105 0.14947 -0.011499 0.041005 -0.022182 1.70549 2.03108 0.37844 -0.003457 -0.013211 -0.005758 1.32557 13.68664 1.71856 0.006064 0.000750 0.010775 7.81216 2.86346 3.74633 0.003871 -0.008798 0.004762 7.55017 13.12524 3.95961 -0.001624 0.006803 0.005292 5.41062 15.89164 7.40003 -0.006931 0.006522 -0.006800 0.25220 8.27343 8.51463 0.012327 0.010309 0.002947 1.21237 9.48245 8.93317 0.005207 -0.013861 -0.009008 2.18800 6.10935 22.29801 0.007155 0.007059 0.000984 3.52026 5.31326 22.18319 0.022836 0.001498 0.006120 6.81565 10.66132 5.06688 0.016198 -0.002409 0.007142 6.71503 5.48649 4.95911 0.014613 -0.014124 0.008742 7.30996 10.63330 6.66429 0.009729 0.016390 -0.036508 7.53547 5.71951 6.30103 -0.000311 0.002076 0.005421 2.09270 15.49514 9.68691 0.001789 0.028649 -0.001497 2.71712 1.16638 8.46318 0.000529 -0.009434 -0.000229 0.66498 14.86390 9.54575 -0.027004 0.012136 -0.002840 1.55620 1.47436 9.39882 -0.013772 -0.003201 -0.004857 7.86657 10.85561 8.59295 -0.002452 -0.006905 -0.006180 7.46041 6.39091 9.09767 0.003538 -0.005126 -0.011707 6.32610 10.95027 8.58238 0.004553 0.000274 -0.004301 5.90992 6.46217 9.19609 -0.000251 0.002504 -0.009661 0.99487 9.99631 5.84863 -0.003020 0.012721 -0.001683 0.12082 5.98107 6.53085 0.006412 -0.005145 0.001209 1.30565 11.12919 6.86127 0.005736 0.001496 0.003302 1.17718 4.93278 6.96988 -0.002612 -0.009196 -0.006214 2.42465 7.52795 2.11608 0.003218 -0.002199 -0.003132 3.83050 7.74114 2.79242 -0.012713 0.005641 -0.013910 8.14940 15.80997 1.44610 -0.012327 -0.010309 -0.002947 7.18923 14.60095 1.02755 -0.005207 0.013861 0.009008 6.21360 1.91845 10.66272 -0.007155 -0.007059 -0.000984 4.88134 2.71454 10.77754 -0.022836 -0.001498 -0.006120 1.68657 2.54131 5.00162 -0.014613 0.014124 -0.008742 1.58595 13.42208 4.89385 -0.016198 0.002409 -0.007142 0.86613 2.30829 3.65970 0.000311 -0.002076 -0.005421 1.09164 13.45010 3.29643 -0.009729 -0.016390 0.036508 5.68448 6.86142 1.49755 -0.000529 0.009434 0.000229 6.30890 8.58826 0.27381 -0.001789 -0.028649 0.001497 6.84540 6.55344 0.56190 0.013772 0.003201 0.004857 7.73662 9.21950 0.41498 0.027004 -0.012136 0.002840 0.94119 1.63689 0.86306 -0.003538 0.005126 0.011707 0.53503 13.22779 1.36777 0.002452 0.006905 0.006180 2.49168 1.56563 0.76464 0.000251 -0.002504 0.009661 2.07550 13.13313 1.37834 -0.004553 -0.000274 0.004301 8.28078 2.04673 3.42987 -0.006412 0.005145 -0.001209 7.40674 14.08709 4.11209 0.003020 -0.012721 0.001683 7.22442 3.09502 2.99084 0.002612 0.009196 0.006214 7.09595 12.95421 3.09945 -0.005736 -0.001496 -0.003302 5.97695 0.49985 7.84464 -0.003218 0.002199 0.003132 4.57110 0.28666 7.16830 0.012713 -0.005641 0.013910 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000007 -0.000091 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2718301399 eV energy without entropy= -680.2718301399 energy(sigma->0) = -680.27183014 d Force = 0.1304397E-02[ 0.849E-03, 0.176E-02] d Energy = 0.1295150E-02 0.925E-05 d Force = 0.3050557E+01[ 0.306E+01, 0.304E+01] d Ewald = 0.3050559E+01-0.209E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001295 1 .order -0.001304 -0.001759 -0.000849 (g-gl).g = 0.519E-02 g.g = 0.538E-02 gl.gl = 0.620E-02 g(Force) = 0.538E-02 g(Stress)= 0.000E+00 ortho =-0.126E-03 gamma = 0.83719 trial = 0.33358 opt step = 0.64485 (harmonic = 0.64485) maximal distance =0.00539002 next E = -680.272236 (d E = -0.00170) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7900843E-03 (-0.5517384E-01) number of electron 560.0000009 magnetization augmentation part 34.7357574 magnetization free energy = -0.670632452922E+03 energy without entropy= -0.670632452922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1140155E-02 (-0.1319114E-02) number of electron 560.0000009 magnetization augmentation part 34.7358423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.670633593077E+03 energy without entropy= -0.670633593077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7246912E-04 (-0.3265564E-04) number of electron 560.0000009 magnetization augmentation part 34.7357227 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 1.0572 1.7520 free energy = -0.670633520608E+03 energy without entropy= -0.670633520608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1063431E-04 (-0.2571701E-04) number of electron 560.0000009 magnetization augmentation part 34.7357181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 1.9675 0.9735 0.9735 free energy = -0.670633509973E+03 energy without entropy= -0.670633509973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1766137E-05 (-0.4894049E-05) number of electron 560.0000009 magnetization augmentation part 34.7357181 magnetization free energy = -0.670633508207E+03 energy without entropy= -0.670633508207E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8696 2 -39.0941 3 -38.4788 4 -38.5454 5 -38.8696 6 -39.0941 7 -38.5454 8 -38.4788 9 -42.4465 10 -42.7215 11 -43.5117 12 -43.3430 13 -43.4609 14 -43.4609 15 -43.3430 16 -43.5117 17 -97.8305 18 -98.3748 19 -98.3687 20 -98.7940 21 -98.3748 22 -97.8305 23 -98.7940 24 -98.3687 25 -97.2174 26 -97.2542 27 -97.3331 28 -96.7960 29 -97.2174 30 -97.2542 31 -96.7960 32 -97.3331 33 -77.6941 34 -78.6033 35 -77.7532 36 -77.9760 37 -77.1497 38 -78.1044 39 -77.3740 40 -77.7381 41 -78.1646 42 -78.5089 43 -78.4670 44 -78.4218 45 -77.6293 46 -78.1636 47 -77.7789 48 -78.1347 49 -79.2766 50 -80.0417 51 -78.4905 52 -78.8422 53 -78.4071 54 -78.0676 55 -78.2155 56 -79.0666 57 -78.6780 58 -78.7812 59 -77.6628 60 -78.6033 61 -77.6941 62 -77.9760 63 -77.7532 64 -78.1044 65 -77.1497 66 -77.7381 67 -77.3740 68 -78.5089 69 -78.1646 70 -78.4218 71 -78.4670 72 -78.1636 73 -77.6293 74 -78.1347 75 -77.7789 76 -79.2766 77 -80.0417 78 -78.8422 79 -78.4905 80 -78.0676 81 -78.4071 82 -79.0666 83 -78.2155 84 -78.7812 85 -78.6780 86 -77.6628 87 -42.4688 88 -42.8240 89 -43.7162 90 -43.6770 91 -42.2448 92 -41.9354 93 -41.4440 94 -42.3517 95 -41.3586 96 -41.6075 97 -41.6945 98 -41.6932 99 -42.0261 100 -42.4801 101 -41.4757 102 -42.4069 103 -42.3265 104 -42.1521 105 -42.1301 106 -42.2964 107 -41.5230 108 -41.5558 109 -42.4688 110 -42.8240 111 -43.7161 112 -43.6770 113 -41.9354 114 -42.2448 115 -42.3517 116 -41.4440 117 -41.6075 118 -41.3586 119 -41.6932 120 -41.6945 121 -42.4801 122 -42.0261 123 -42.4069 124 -41.4757 125 -42.1521 126 -42.3265 127 -42.2964 128 -42.1301 129 -41.5230 130 -41.5558 E-fermi : -3.4667 XC(G=0): -4.1608 alpha+bet : -3.3226 Fermi energy: -3.4667477395 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8226 2.00000 2 -31.8226 2.00000 3 -31.5900 2.00000 4 -31.5900 2.00000 5 -31.2832 2.00000 6 -31.2800 2.00000 7 -31.2006 2.00000 8 -31.1993 2.00000 9 -27.2013 2.00000 10 -27.2011 2.00000 11 -26.7597 2.00000 12 -26.7596 2.00000 13 -26.7557 2.00000 14 -26.7540 2.00000 15 -26.2530 2.00000 16 -26.2512 2.00000 17 -24.7173 2.00000 18 -24.7172 2.00000 19 -23.8744 2.00000 20 -23.8744 2.00000 21 -23.7468 2.00000 22 -23.7466 2.00000 23 -23.6006 2.00000 24 -23.4895 2.00000 25 -23.4428 2.00000 26 -23.4296 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-10.3694 2.00000 126 -10.3646 2.00000 127 -10.3407 2.00000 128 -10.3193 2.00000 129 -10.2330 2.00000 130 -10.2314 2.00000 131 -10.0759 2.00000 132 -9.9532 2.00000 133 -9.9253 2.00000 134 -9.9167 2.00000 135 -9.9060 2.00000 136 -9.8651 2.00000 137 -9.8453 2.00000 138 -9.7892 2.00000 139 -9.7340 2.00000 140 -9.6135 2.00000 141 -9.4647 2.00000 142 -9.4445 2.00000 143 -9.3656 2.00000 144 -9.3624 2.00000 145 -9.2947 2.00000 146 -9.2947 2.00000 147 -9.2917 2.00000 148 -9.2801 2.00000 149 -8.9758 2.00000 150 -8.8700 2.00000 151 -8.8271 2.00000 152 -8.7498 2.00000 153 -8.7475 2.00000 154 -8.6713 2.00000 155 -8.6637 2.00000 156 -8.5979 2.00000 157 -8.5914 2.00000 158 -8.4986 2.00000 159 -8.3291 2.00000 160 -8.2066 2.00000 161 -8.1860 2.00000 162 -8.1683 2.00000 163 -8.1620 2.00000 164 -8.0371 2.00000 165 -7.8662 2.00000 166 -7.8570 2.00000 167 -7.5577 2.00000 168 -7.5375 2.00000 169 -7.3485 2.00000 170 -7.3383 2.00000 171 -7.2551 2.00000 172 -7.2211 2.00000 173 -7.1797 2.00000 174 -7.1734 2.00000 175 -7.1146 2.00000 176 -7.0993 2.00000 177 -7.0450 2.00000 178 -7.0165 2.00000 179 -7.0092 2.00000 180 -6.8907 2.00000 181 -6.8659 2.00000 182 -6.8211 2.00000 183 -6.8132 2.00000 184 -6.7868 2.00000 185 -6.7612 2.00000 186 -6.7228 2.00000 187 -6.7221 2.00000 188 -6.7118 2.00000 189 -6.6850 2.00000 190 -6.6628 2.00000 191 -6.5844 2.00000 192 -6.5643 2.00000 193 -6.5374 2.00000 194 -6.5222 2.00000 195 -6.4856 2.00000 196 -6.4832 2.00000 197 -6.4312 2.00000 198 -6.4230 2.00000 199 -6.3791 2.00000 200 -6.3642 2.00000 201 -6.3557 2.00000 202 -6.3359 2.00000 203 -6.2915 2.00000 204 -6.2780 2.00000 205 -6.2159 2.00000 206 -6.1959 2.00000 207 -6.1519 2.00000 208 -6.1325 2.00000 209 -6.0795 2.00000 210 -6.0563 2.00000 211 -6.0258 2.00000 212 -5.9996 2.00000 213 -5.9940 2.00000 214 -5.9179 2.00000 215 -5.8942 2.00000 216 -5.8880 2.00000 217 -5.8083 2.00000 218 -5.7517 2.00000 219 -5.6972 2.00000 220 -5.6824 2.00000 221 -5.6375 2.00000 222 -5.6303 2.00000 223 -5.6054 2.00000 224 -5.5449 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0.009488 0.94102 1.63628 0.86407 -0.011374 0.002039 0.016405 0.53599 13.22993 1.36910 -0.005031 0.005033 0.003053 2.49142 1.56490 0.76594 -0.001732 -0.000757 0.008383 2.07583 13.13246 1.37962 0.001785 -0.000444 0.003391 8.28062 2.04661 3.43011 -0.017438 0.025636 0.007338 7.40585 14.08677 4.11233 0.000869 0.004209 0.004436 7.22450 3.09519 2.99052 0.002329 0.010433 0.007646 7.09562 12.95380 3.10021 -0.009855 -0.002569 -0.011286 5.97722 0.50180 7.84483 -0.018228 -0.018949 -0.009957 4.57158 0.28728 7.16850 -0.001183 -0.000366 0.009597 ----------------------------------------------------------------------------------- total drift: 0.000002 0.000005 -0.000105 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2722082178 eV energy without entropy= -680.2722082178 energy(sigma->0) = -680.27220822 d Force = 0.3928038E-03[-0.688E-05, 0.792E-03] d Energy = 0.3780779E-03 0.147E-04 d Force = 0.2857078E+01[ 0.286E+01, 0.285E+01] d Ewald = 0.2857080E+01-0.164E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3873259E-03 (-0.7156369E-01) number of electron 560.0000009 magnetization augmentation part 34.7343179 magnetization free energy = -0.670633122647E+03 energy without entropy= -0.670633122647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1467095E-02 (-0.1708262E-02) number of electron 560.0000009 magnetization augmentation part 34.7350193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9005 0.9005 free energy = -0.670634589742E+03 energy without entropy= -0.670634589742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1072450E-03 (-0.4065809E-04) number of electron 560.0000009 magnetization augmentation part 34.7347648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 0.9924 1.8178 free energy = -0.670634482497E+03 energy without entropy= -0.670634482497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1691736E-04 (-0.4032834E-04) number of electron 560.0000009 magnetization augmentation part 34.7344103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.0445 0.9109 0.9109 free energy = -0.670634465580E+03 energy without entropy= -0.670634465579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3090310E-05 (-0.7208356E-05) number of electron 560.0000009 magnetization augmentation part 34.7344103 magnetization free energy = -0.670634462489E+03 energy without entropy= -0.670634462489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8707 2 -39.0950 3 -38.4814 4 -38.5459 5 -38.8707 6 -39.0950 7 -38.5459 8 -38.4814 9 -42.4548 10 -42.7243 11 -43.5126 12 -43.3392 13 -43.4604 14 -43.4604 15 -43.3392 16 -43.5126 17 -97.8332 18 -98.3747 19 -98.3717 20 -98.7926 21 -98.3747 22 -97.8332 23 -98.7926 24 -98.3717 25 -97.2184 26 -97.2538 27 -97.3339 28 -96.7954 29 -97.2184 30 -97.2538 31 -96.7954 32 -97.3339 33 -77.6967 34 -78.6045 35 -77.7509 36 -77.9764 37 -77.1504 38 -78.1069 39 -77.3762 40 -77.7378 41 -78.1681 42 -78.5091 43 -78.4630 44 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-42.1557 126 -42.3315 127 -42.2948 128 -42.1309 129 -41.5259 130 -41.5597 E-fermi : -3.4697 XC(G=0): -4.1680 alpha+bet : -3.3226 Fermi energy: -3.4696504987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8236 2.00000 2 -31.8236 2.00000 3 -31.5911 2.00000 4 -31.5911 2.00000 5 -31.2837 2.00000 6 -31.2805 2.00000 7 -31.2032 2.00000 8 -31.2018 2.00000 9 -27.2017 2.00000 10 -27.2015 2.00000 11 -26.7592 2.00000 12 -26.7592 2.00000 13 -26.7562 2.00000 14 -26.7545 2.00000 15 -26.2529 2.00000 16 -26.2511 2.00000 17 -24.7118 2.00000 18 -24.7117 2.00000 19 -23.8756 2.00000 20 -23.8755 2.00000 21 -23.7460 2.00000 22 -23.7458 2.00000 23 -23.6024 2.00000 24 -23.4910 2.00000 25 -23.4471 2.00000 26 -23.4317 2.00000 27 -23.3990 2.00000 28 -23.3636 2.00000 29 -23.2634 2.00000 30 -23.2468 2.00000 31 -23.2219 2.00000 32 -23.2152 2.00000 33 -23.1389 2.00000 34 -23.1385 2.00000 35 -23.0218 2.00000 36 -23.0135 2.00000 37 -22.8126 2.00000 38 -22.8099 2.00000 39 -22.7690 2.00000 40 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----------------------------------------------------------------------------------------------- 0.223E-05 0.208E-05 -.130E-03 0.583E-12 -.497E-13 0.155E-11 0.444E-14 -.702E-13 0.355E-14 0.246E-06 0.165E-06 0.103E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.46907 8.04490 3.92195 0.002223 -0.001532 0.002541 5.50846 8.49230 6.22376 -0.001483 0.003277 -0.004523 5.59054 13.33612 6.22788 -0.005922 -0.005313 0.003257 5.69310 2.60464 5.74723 0.003168 -0.004618 -0.003763 9.53436 -0.01710 6.03878 -0.002223 0.001532 -0.002541 2.89314 15.59110 3.73696 0.001483 -0.003277 0.004523 2.70850 5.42316 4.21349 -0.003168 0.004618 0.003763 2.81106 10.74728 3.73285 0.005922 0.005313 -0.003257 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92772 4.01562 0.73080 -0.012020 -0.002631 0.011142 1.77020 13.04715 8.60822 0.013796 -0.011039 -0.004489 5.66280 0.32910 1.87467 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7.58414 10.70057 5.68391 0.011248 0.000662 -0.012917 7.31074 5.02889 5.62602 -0.001606 -0.005695 0.000683 1.59983 14.62156 9.81430 0.018557 -0.031899 0.013528 2.45348 1.07086 9.41020 -0.011891 -0.000774 0.004671 7.07282 10.39562 8.23862 -0.003588 -0.001544 -0.013241 6.69658 5.99830 9.57989 -0.004761 0.012161 0.007886 0.85221 10.95805 6.00025 -0.008994 0.020148 -0.010122 0.59005 5.16363 6.21399 -0.008375 0.022485 0.007527 2.98894 8.18872 2.56278 -0.024735 -0.014573 -0.010346 3.86341 3.72054 1.18115 -0.011171 -0.007069 0.004209 3.78430 12.48642 1.08724 -0.012608 -0.032069 0.006841 -0.00402 3.99706 1.44848 -0.001754 0.023293 0.013949 8.52952 11.60157 1.43565 -0.012026 0.011173 -0.014799 1.45707 5.83247 1.70826 -0.017466 -0.010839 0.014897 1.25730 10.86743 1.49516 0.021196 0.004574 -0.011066 8.64922 6.27913 1.33672 0.002554 -0.004302 -0.009914 9.04084 9.22280 1.57018 -0.006904 0.005482 -0.003705 3.83914 1.39342 1.95694 0.005556 0.006938 -0.008404 4.53592 14.78214 1.48721 0.021845 0.018171 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0.014583 0.005574 3.82952 7.73986 2.79187 0.008992 -0.002077 -0.006986 8.14739 15.80686 1.44612 0.020414 -0.002724 0.012897 7.18650 14.59907 1.03039 -0.007951 -0.036751 0.008830 6.20940 1.92109 10.66518 -0.007049 -0.003153 -0.000008 4.87842 2.71980 10.77608 -0.019871 -0.000643 -0.005804 1.68541 2.54154 5.00217 -0.001265 0.003822 0.002928 1.58443 13.42416 4.89710 0.001549 0.000901 0.007189 0.86564 2.30775 3.66019 0.002256 0.000894 -0.001107 1.09168 13.45035 3.30087 0.002044 -0.009694 0.001636 5.68543 6.86254 1.49757 -0.007623 0.011308 0.006910 6.30983 8.58851 0.27209 0.001015 -0.014119 -0.000361 6.84589 6.55478 0.56256 0.008142 0.004988 -0.000862 7.73682 9.22060 0.41311 0.032369 -0.012773 0.001591 0.94066 1.63566 0.86538 -0.008971 0.002893 0.014742 0.53693 13.23228 1.37055 -0.007012 0.006048 0.002542 2.49111 1.56412 0.76745 -0.001200 -0.000688 0.007911 2.07620 13.13174 1.38103 0.005221 -0.000523 0.002624 8.28020 2.04685 3.43048 -0.012933 0.016753 0.004055 7.40492 14.08649 4.11264 0.000081 0.014202 0.006171 7.22462 3.09552 2.99028 0.005279 0.008691 0.012543 7.09513 12.95333 3.10084 -0.009380 -0.002220 -0.012266 5.97724 0.50360 7.84488 -0.011782 -0.014583 -0.005574 4.57208 0.28794 7.16885 -0.008992 0.002077 0.006986 ----------------------------------------------------------------------------------- total drift: 0.000002 0.000002 -0.000120 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2735860269 eV energy without entropy= -680.2735860269 energy(sigma->0) = -680.27358603 d Force = 0.1394656E-02[ 0.100E-02, 0.179E-02] d Energy = 0.1377809E-02 0.168E-04 d Force = 0.6112279E+01[ 0.612E+01, 0.611E+01] d Ewald = 0.6112282E+01-0.283E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001378 1 .order -0.001395 -0.001788 -0.001001 (g-gl).g = 0.587E-02 g.g = 0.595E-02 gl.gl = 0.538E-02 g(Force) = 0.595E-02 g(Stress)= 0.000E+00 ortho =-0.221E-04 gamma = 1.09139 trial = 0.30178 opt step = 0.68609 (harmonic = 0.68609) maximal distance =0.00603729 next E = -680.274241 (d E = -0.00203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2100396E-02 (-0.1160894E+00) number of electron 560.0000009 magnetization augmentation part 34.7327967 magnetization free energy = -0.670632365184E+03 energy without entropy= -0.670632365184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2384075E-02 (-0.2783783E-02) number of electron 560.0000009 magnetization augmentation part 34.7337630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 0.9003 free energy = -0.670634749259E+03 energy without entropy= -0.670634749259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1769924E-03 (-0.6651435E-04) number of electron 560.0000009 magnetization augmentation part 34.7333942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 0.9924 1.8166 free energy = -0.670634572267E+03 energy without entropy= -0.670634572267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3454104E-04 (-0.6601576E-04) number of electron 560.0000009 magnetization augmentation part 34.7329167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 2.0564 0.9068 0.9068 free energy = -0.670634537726E+03 energy without entropy= -0.670634537726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5781963E-05 (-0.1170589E-04) number of electron 560.0000009 magnetization augmentation part 34.7330919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 2.3357 0.8735 0.9740 0.9740 free energy = -0.670634531944E+03 energy without entropy= -0.670634531944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1160261E-05 (-0.2389434E-05) number of electron 560.0000009 magnetization augmentation part 34.7330919 magnetization free energy = -0.670634533104E+03 energy without entropy= -0.670634533104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8728 2 -39.0970 3 -38.4857 4 -38.5469 5 -38.8728 6 -39.0970 7 -38.5469 8 -38.4857 9 -42.4667 10 -42.7282 11 -43.5143 12 -43.3332 13 -43.4600 14 -43.4600 15 -43.3332 16 -43.5143 17 -97.8362 18 -98.3754 19 -98.3750 20 -98.7915 21 -98.3754 22 -97.8362 23 -98.7915 24 -98.3750 25 -97.2200 26 -97.2538 27 -97.3353 28 -96.7952 29 -97.2200 30 -97.2538 31 -96.7952 32 -97.3353 33 -77.6998 34 -78.6059 35 -77.7496 36 -77.9782 37 -77.1519 38 -78.1113 39 -77.3783 40 -77.7378 41 -78.1724 42 -78.5100 43 -78.4592 44 -78.4115 45 -77.6453 46 -78.1630 47 -77.7956 48 -78.1346 49 -79.2718 50 -80.0406 51 -78.5101 52 -78.8468 53 -78.3972 54 -78.0730 55 -78.2189 56 -79.0655 57 -78.6850 58 -78.7839 59 -77.6664 60 -78.6059 61 -77.6998 62 -77.9782 63 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-5.78932 Kinetic 10128.70622 10253.81305 10322.49799 66.41862 -45.27512 -100.52069 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05566 -10.61646 -8.24973 -0.80897 0.33417 0.68502 ------------------------------------------------------------------------------------- Total -0.95225 0.20584 -2.48776 1.07539 -0.03320 0.04776 in kB -0.43028 0.09301 -1.12412 0.48592 -0.01500 0.02158 external pressure = -0.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.47011 8.04575 3.92138 0.002002 -0.003080 0.003164 5.50892 8.49287 6.22355 -0.001445 0.001977 -0.004967 5.59056 13.33691 6.22993 -0.007475 -0.004290 0.003560 5.69299 2.60408 5.74740 0.001808 -0.002944 -0.003431 9.53332 -0.01795 6.03935 -0.002002 0.003080 -0.003164 2.89268 15.59053 3.73718 0.001445 -0.001977 0.004967 2.70861 5.42372 4.21332 -0.001808 0.002944 0.003431 2.81104 10.74649 3.73080 0.007475 0.004290 -0.003560 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.92718 4.01483 0.73078 -0.009907 -0.005530 0.010322 1.76942 13.04592 8.60934 0.021383 -0.004528 0.004509 5.66208 0.32820 1.87519 0.007814 0.010081 -0.012661 2.73952 7.69960 8.08554 -0.007814 -0.010081 0.012661 6.63218 11.03748 1.35138 -0.021383 0.004528 -0.004509 6.47442 4.01297 9.22994 0.009907 0.005530 -0.010322 8.48351 13.51278 7.99108 0.005940 -0.012822 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0.003584 ----------------------------------------------------------------------------------- total drift: 0.000003 -0.000001 -0.000138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2741911653 eV energy without entropy= -680.2741911653 energy(sigma->0) = -680.27419117 d Force = 0.6021136E-03[-0.711E-04, 0.128E-02] d Energy = 0.6051384E-03-0.302E-05 d Force = 0.7803252E+01[ 0.781E+01, 0.779E+01] d Ewald = 0.7803253E+01-0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8326242E-03 (-0.9488100E-01) number of electron 560.0000008 magnetization augmentation part 34.7294194 magnetization free energy = -0.670633699320E+03 energy without entropy= -0.670633699319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2001179E-02 (-0.2336917E-02) number of electron 560.0000008 magnetization augmentation part 34.7303892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.670635700498E+03 energy without entropy= -0.670635700498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1369318E-03 (-0.5558780E-04) number of electron 560.0000008 magnetization augmentation part 34.7299857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 1.0975 1.6884 free energy = -0.670635563567E+03 energy without entropy= -0.670635563567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1994126E-04 (-0.4297338E-04) number of electron 560.0000008 magnetization augmentation part 34.7293778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 1.9837 0.9889 0.9889 free energy = -0.670635543625E+03 energy without entropy= -0.670635543625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7839189E-06 (-0.8421930E-05) number of electron 560.0000008 magnetization augmentation part 34.7293778 magnetization free energy = -0.670635542841E+03 energy without entropy= -0.670635542841E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251805 Edisp (eV): -9.63984 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 104032.04640103369.51611************ -517.57540 235.06644 750.50156 Hartree113031.20176112645.59421************ -238.40171 42.26727 425.38814 E(xc) -2505.15686 -2507.42105 -2507.62810 -0.75706 0.27107 3.07132 Local ************************211411.24685 692.38250 -235.38869 -1070.84015 n-local -670.94608 -673.88629 -677.23080 -4.09274 6.34539 -2.43117 augment 150.40137 157.88624 166.10797 3.87762 -3.56768 -5.79258 Kinetic 10128.38492 10253.40440 10322.43038 66.47053 -45.22829 -100.60544 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05524 -10.61766 -8.25305 -0.80677 0.33657 0.68650 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-.415E+01 0.901E+02 -.206E+02 0.113E+01 -.777E+01 -.131E+01 -.113E-03 -.439E-05 -.925E-04 0.345E+02 -.221E+02 0.127E+03 -.393E+02 0.241E+02 -.133E+03 0.484E+01 -.193E+01 0.613E+01 0.920E-04 -.109E-03 -.177E-03 0.191E+02 0.679E+01 0.114E+03 -.226E+02 -.822E+01 -.121E+03 0.358E+01 0.147E+01 0.680E+01 -.249E-03 -.429E-04 -.240E-03 -.288E+02 -.299E+02 -.136E+03 0.337E+02 0.353E+02 0.140E+03 -.488E+01 -.535E+01 -.379E+01 0.555E-04 0.203E-03 0.232E-03 0.664E+02 -.248E+02 -.648E+02 -.735E+02 0.282E+02 0.629E+02 0.703E+01 -.340E+01 0.195E+01 -.345E-03 0.126E-03 0.451E-04 ----------------------------------------------------------------------------------------------- 0.351E-05 -.173E-05 -.164E-03 0.156E-12 0.320E-13 0.269E-11 -.533E-14 0.244E-13 -.369E-13 0.382E-06 -.123E-08 0.806E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.47105 8.04643 3.92094 0.003764 -0.003436 0.002121 5.50929 8.49341 6.22327 -0.000960 0.001779 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3.66081 0.003827 0.003125 0.003561 1.09186 13.45034 3.30617 0.006275 -0.003115 -0.017744 5.68630 6.86431 1.49783 -0.006509 0.013819 -0.006395 6.31105 8.58849 0.26995 0.012420 0.027489 -0.006889 6.84673 6.55661 0.56331 0.012893 0.000960 -0.004614 7.73803 9.22157 0.41083 -0.021590 0.010563 -0.014964 0.93972 1.63426 0.86872 0.001518 0.005348 0.007607 0.53900 13.23799 1.37402 -0.006322 0.010466 0.003629 2.49037 1.56224 0.77117 0.001335 -0.000473 0.007690 2.07726 13.13002 1.38440 0.006439 0.002309 0.003804 8.27906 2.04753 3.43135 0.003182 -0.014838 -0.007578 7.40271 14.08633 4.11354 0.005734 -0.009625 0.004267 7.22508 3.09641 2.99007 0.004550 0.008602 0.012580 7.09379 12.95218 3.10209 0.000186 0.000150 0.002616 5.97723 0.50770 7.84500 0.016121 0.010901 0.015420 4.57291 0.28960 7.16976 0.001753 -0.007225 0.008456 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000002 -0.000156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2753825902 eV energy without entropy= -680.2753825902 energy(sigma->0) = -680.27538259 d Force = 0.1173907E-02[ 0.445E-03, 0.190E-02] d Energy = 0.1191425E-02-0.175E-04 d Force = 0.8548983E+01[ 0.856E+01, 0.854E+01] d Ewald = 0.8548986E+01-0.284E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001191 1 .order -0.001174 -0.001903 -0.000445 (g-gl).g = 0.524E-02 g.g = 0.519E-02 gl.gl = 0.595E-02 g(Force) = 0.519E-02 g(Stress)= 0.000E+00 ortho =-0.185E-03 gamma = 0.88009 trial = 0.37864 opt step = 0.49413 (harmonic = 0.49413) maximal distance =0.00399673 next E = -680.275433 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1666989E-03 (-0.8776581E-02) number of electron 560.0000008 magnetization augmentation part 34.7285403 magnetization free energy = -0.670635376926E+03 energy without entropy= -0.670635376926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1865826E-03 (-0.2174499E-03) number of electron 560.0000008 magnetization augmentation part 34.7288720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9734 0.9734 free energy = -0.670635563509E+03 energy without entropy= -0.670635563509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1034686E-04 (-0.4984158E-05) number of electron 560.0000008 magnetization augmentation part 34.7287714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.0751 1.7445 free energy = -0.670635553162E+03 energy without entropy= -0.670635553162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1687833E-05 (-0.3696647E-05) number of electron 560.0000008 magnetization augmentation part 34.7287714 magnetization free energy = -0.670635554850E+03 energy without entropy= -0.670635554850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8695 2 -39.0976 3 -38.4853 4 -38.5453 5 -38.8695 6 -39.0976 7 -38.5453 8 -38.4853 9 -42.4612 10 -42.7239 11 -43.5186 12 -43.3316 13 -43.4614 14 -43.4614 15 -43.3316 16 -43.5186 17 -97.8369 18 -98.3751 19 -98.3824 20 -98.7897 21 -98.3751 22 -97.8369 23 -98.7897 24 -98.3824 25 -97.2206 26 -97.2532 27 -97.3348 28 -96.7959 29 -97.2206 30 -97.2532 31 -96.7959 32 -97.3348 33 -77.7097 34 -78.5980 35 -77.7524 36 -77.9946 37 -77.1526 38 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0.703E+01 -.339E+01 0.195E+01 -.324E-03 0.119E-03 0.411E-04 ----------------------------------------------------------------------------------------------- 0.376E-05 -.173E-05 -.168E-03 -.583E-12 0.522E-12 0.475E-11 -.124E-13 -.453E-13 -.226E-13 0.260E-06 -.571E-07 0.520E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.47133 8.04664 3.92080 0.004395 -0.003630 0.001428 5.50940 8.49357 6.22319 -0.000539 0.002061 -0.006338 5.59040 13.33769 6.23233 -0.006566 -0.004124 0.001543 5.69292 2.60338 5.74751 0.001760 -0.001374 -0.002848 9.53210 -0.01884 6.03992 -0.004395 0.003630 -0.001428 2.89220 15.58983 3.73754 0.000539 -0.002061 0.006338 2.70868 5.42442 4.21321 -0.001760 0.001374 0.002848 2.81120 10.74571 3.72840 0.006566 0.004124 -0.001543 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.92634 4.01380 0.73101 0.006982 -0.012178 0.005326 1.76906 13.04442 8.61072 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3.43147 0.006272 -0.021028 -0.009856 7.40239 14.08638 4.11369 0.007676 -0.020685 0.003070 7.22517 3.09656 2.99010 0.003226 0.009271 0.010757 7.09358 12.95201 3.10223 0.003116 0.000730 0.007703 5.97721 0.50825 7.84502 0.022204 0.017092 0.020237 4.57297 0.28985 7.16990 0.007901 -0.010928 0.009934 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000002 -0.000163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2754493064 eV energy without entropy= -680.2754493064 energy(sigma->0) = -680.27544931 d Force = 0.4668113E-04[-0.423E-04, 0.136E-03] d Energy = 0.6671624E-04-0.200E-04 d Force = 0.2611208E+01[ 0.261E+01, 0.261E+01] d Ewald = 0.2611208E+01 0.203E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7444662E-03 (-0.7530383E-01) number of electron 560.0000008 magnetization augmentation part 34.7291384 magnetization free energy = -0.670634808696E+03 energy without entropy= -0.670634808696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1536086E-02 (-0.1742306E-02) number of electron 560.0000008 magnetization augmentation part 34.7292913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 0.9229 free energy = -0.670636344782E+03 energy without entropy= -0.670636344782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9594917E-04 (-0.3779357E-04) number of electron 560.0000008 magnetization augmentation part 34.7290060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 1.0991 1.6222 free energy = -0.670636248833E+03 energy without entropy= -0.670636248833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1818794E-04 (-0.2931743E-04) number of electron 560.0000008 magnetization augmentation part 34.7289339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 1.8231 0.9961 0.9961 free energy = -0.670636230645E+03 energy without entropy= -0.670636230645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3130117E-06 (-0.5671630E-05) number of electron 560.0000008 magnetization augmentation part 34.7289339 magnetization free energy = -0.670636230332E+03 energy without entropy= -0.670636230332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8698 2 -39.0971 3 -38.4852 4 -38.5445 5 -38.8698 6 -39.0971 7 -38.5444 8 -38.4852 9 -42.4563 10 -42.7255 11 -43.5162 12 -43.3376 13 -43.4601 14 -43.4601 15 -43.3376 16 -43.5162 17 -97.8355 18 -98.3752 19 -98.3848 20 -98.7891 21 -98.3752 22 -97.8355 23 -98.7891 24 -98.3848 25 -97.2194 26 -97.2530 27 -97.3362 28 -96.7963 29 -97.2194 30 -97.2530 31 -96.7963 32 -97.3362 33 -77.7108 34 -78.5979 35 -77.7570 36 -77.9884 37 -77.1539 38 -78.1152 39 -77.3773 40 -77.7360 41 -78.1860 42 -78.5076 43 -78.4674 44 -78.4182 45 -77.6321 46 -78.1511 47 -77.7969 48 -78.1307 49 -79.2637 50 -80.0397 51 -78.5068 52 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----------------------------------------------------------------------------------------------- 0.509E-05 -.106E-05 -.179E-03 -.171E-12 -.409E-12 -.331E-11 -.444E-14 -.364E-13 -.544E-13 0.213E-06 -.115E-06 0.399E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.47221 8.04714 3.92046 0.005159 -0.000503 0.001470 5.50971 8.49406 6.22283 -0.001559 0.002047 -0.005221 5.59017 13.33811 6.23391 -0.005961 -0.003943 0.001100 5.69290 2.60290 5.74753 0.000931 -0.000336 -0.001920 9.53122 -0.01934 6.04026 -0.005159 0.000503 -0.001470 2.89189 15.58934 3.73789 0.001559 -0.002047 0.005221 2.70870 5.42490 4.21319 -0.000931 0.000336 0.001920 2.81143 10.74529 3.72682 0.005961 0.003943 -0.001100 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.92592 4.01290 0.73126 0.004654 -0.010821 0.002945 1.76928 13.04358 8.61184 0.016834 0.010339 0.013156 5.66131 0.32725 1.87551 0.012077 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-0.023132 0.002355 7.22549 3.09714 2.99038 -0.006839 0.013082 -0.002333 7.09304 12.95156 3.10276 0.004814 0.002091 0.010130 5.97761 0.51012 7.84546 0.006063 -0.002702 0.006809 4.57329 0.29034 7.17047 -0.003104 -0.005235 0.006373 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.000001 -0.000175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2766543677 eV energy without entropy= -680.2766543677 energy(sigma->0) = -680.27665437 d Force = 0.1158676E-02[ 0.798E-03, 0.152E-02] d Energy = 0.1205061E-02-0.464E-04 d Force = 0.2921588E+01[ 0.293E+01, 0.291E+01] d Ewald = 0.2921591E+01-0.233E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001205 1 .order -0.001159 -0.001520 -0.000798 (g-gl).g = 0.413E-02 g.g = 0.407E-02 gl.gl = 0.519E-02 g(Force) = 0.407E-02 g(Stress)= 0.000E+00 ortho =-0.366E-03 gamma = 0.79540 trial = 0.40174 opt step = 0.67167 (harmonic = 0.84566) maximal distance =0.00464674 next E = -680.276936 (d E = -0.00149) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6648862E-03 (-0.3387197E-01) number of electron 560.0000007 magnetization augmentation part 34.7292684 magnetization free energy = -0.670635565759E+03 energy without entropy= -0.670635565759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6893661E-03 (-0.7820959E-03) number of electron 560.0000007 magnetization augmentation part 34.7293436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 0.9363 free energy = -0.670636255125E+03 energy without entropy= -0.670636255125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4017392E-04 (-0.1661657E-04) number of electron 560.0000007 magnetization augmentation part 34.7291730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 1.0890 1.6498 free energy = -0.670636214951E+03 energy without entropy= -0.670636214951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5773945E-05 (-0.1240908E-04) number of electron 560.0000007 magnetization augmentation part 34.7291372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 1.8486 0.9986 0.9986 free energy = -0.670636209177E+03 energy without entropy= -0.670636209177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1571825E-06 (-0.2343886E-05) number of electron 560.0000007 magnetization augmentation part 34.7291372 magnetization free energy = -0.670636209334E+03 energy without entropy= -0.670636209334E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8703 2 -39.0967 3 -38.4853 4 -38.5439 5 -38.8703 6 -39.0967 7 -38.5439 8 -38.4853 9 -42.4528 10 -42.7271 11 -43.5140 12 -43.3424 13 -43.4591 14 -43.4591 15 -43.3424 16 -43.5140 17 -97.8350 18 -98.3752 19 -98.3867 20 -98.7886 21 -98.3752 22 -97.8350 23 -98.7886 24 -98.3867 25 -97.2187 26 -97.2529 27 -97.3374 28 -96.7968 29 -97.2187 30 -97.2529 31 -96.7968 32 -97.3374 33 -77.7120 34 -78.5977 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0.004899 0.006667 8.27824 2.04749 3.43172 -0.001534 -0.007186 -0.005098 7.40117 14.08598 4.11450 0.008048 -0.024709 0.001847 7.22570 3.09753 2.99057 -0.013622 0.015653 -0.011220 7.09268 12.95126 3.10311 0.005919 0.003039 0.011802 5.97788 0.51137 7.84576 -0.004633 -0.015696 -0.002103 4.57350 0.29066 7.17086 -0.010447 -0.001504 0.004069 ----------------------------------------------------------------------------------- total drift: 0.000006 -0.000000 -0.000184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2769881583 eV energy without entropy= -680.2769881582 energy(sigma->0) = -680.27698816 d Force = 0.3447095E-03[ 0.153E-03, 0.536E-03] d Energy = 0.3337906E-03 0.109E-04 d Force = 0.1972345E+01[ 0.198E+01, 0.197E+01] d Ewald = 0.1972344E+01 0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1264546E-02 (-0.9826906E-01) number of electron 560.0000006 magnetization augmentation part 34.7322399 magnetization free energy = -0.670634944631E+03 energy without entropy= -0.670634944631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1926086E-02 (-0.2207833E-02) number of electron 560.0000006 magnetization augmentation part 34.7319841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.670636870717E+03 energy without entropy= -0.670636870717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1455697E-03 (-0.5056607E-04) number of electron 560.0000006 magnetization augmentation part 34.7317455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 1.0126 1.9835 free energy = -0.670636725147E+03 energy without entropy= -0.670636725147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3382863E-04 (-0.4930989E-04) number of electron 560.0000006 magnetization augmentation part 34.7319599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.1683 0.9070 0.9070 free energy = -0.670636691319E+03 energy without entropy= -0.670636691319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3798574E-05 (-0.9160393E-05) number of electron 560.0000006 magnetization augmentation part 34.7319599 magnetization free energy = -0.670636687520E+03 energy without entropy= -0.670636687520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8749 2 -39.0967 3 -38.4878 4 -38.5436 5 -38.8749 6 -39.0967 7 -38.5436 8 -38.4878 9 -42.4609 10 -42.7304 11 -43.5111 12 -43.3446 13 -43.4601 14 -43.4601 15 -43.3446 16 -43.5111 17 -97.8331 18 -98.3774 19 -98.3841 20 -98.7907 21 -98.3774 22 -97.8331 23 -98.7907 24 -98.3841 25 -97.2178 26 -97.2533 27 -97.3397 28 -96.7961 29 -97.2178 30 -97.2533 31 -96.7961 32 -97.3397 33 -77.7117 34 -78.6040 35 -77.7480 36 -77.9787 37 -77.1456 38 -78.1101 39 -77.3783 40 -77.7420 41 -78.1822 42 -78.5094 43 -78.4703 44 -78.4137 45 -77.6415 46 -78.1648 47 -77.7998 48 -78.1321 49 -79.2650 50 -80.0356 51 -78.5113 52 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----------------------------------------------------------------------------------------------- 0.684E-05 0.158E-05 -.190E-03 -.583E-12 -.330E-12 0.298E-11 0.213E-13 0.400E-14 -.115E-13 0.132E-06 -.112E-06 0.693E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.47380 8.04803 3.91992 0.004346 0.001533 0.001947 5.51018 8.49494 6.22213 -0.002796 0.002654 -0.003186 5.58968 13.33875 6.23661 -0.005457 -0.004149 0.002536 5.69289 2.60209 5.74753 -0.000584 0.000674 -0.000755 9.52963 -0.02023 6.04080 -0.004346 -0.001533 -0.001947 2.89142 15.58846 3.73859 0.002796 -0.002654 0.003186 2.70871 5.42571 4.21319 0.000584 -0.000674 0.000755 2.81192 10.74465 3.72411 0.005457 0.004149 -0.002536 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.92529 4.01117 0.73171 -0.003213 -0.005975 -0.002895 1.76992 13.04242 8.61403 -0.000784 0.005171 0.012846 5.66130 0.32738 1.87553 0.009045 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0.001046 0.008587 -0.002045 3.82799 7.73668 2.78919 0.004951 0.002285 -0.005291 8.14304 15.79823 1.44706 -0.006005 -0.000839 -0.002000 7.17747 14.59137 1.03895 -0.012701 -0.020149 0.002525 6.19673 1.92950 10.67217 0.005156 -0.007393 0.001093 4.87024 2.73476 10.77127 -0.008733 0.010075 -0.003673 1.68265 2.54235 5.00434 0.000103 0.004365 -0.004808 1.58094 13.42946 4.90796 -0.015941 -0.008524 0.006581 0.86484 2.30660 3.66165 0.002891 0.007127 0.005380 1.09226 13.45000 3.31181 -0.010456 -0.000373 0.023530 5.68672 6.86769 1.49781 -0.000335 0.007149 0.006068 6.31335 8.59049 0.26682 -0.011562 -0.008506 -0.000312 6.84890 6.55889 0.56387 0.003106 0.000368 0.004740 7.73844 9.22344 0.40693 0.030741 -0.001862 0.000513 0.93855 1.63297 0.87356 -0.004202 -0.003102 0.009584 0.54084 13.24582 1.37850 -0.004243 0.005916 0.001278 2.48944 1.56004 0.77628 -0.005193 0.000022 0.003266 2.07908 13.12822 1.38885 0.000401 0.001374 0.005366 8.27781 2.04724 3.43177 -0.005391 0.001238 -0.001065 7.40060 14.08522 4.11503 0.001159 0.010561 0.004133 7.22575 3.09846 2.99063 0.001188 0.007622 0.009384 7.09225 12.95086 3.10390 -0.005404 0.001501 -0.010853 5.97819 0.51296 7.84617 -0.001046 -0.008587 0.002045 4.57361 0.29112 7.17154 -0.004951 -0.002285 0.005291 ----------------------------------------------------------------------------------- total drift: 0.000007 0.000001 -0.000190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2783516188 eV energy without entropy= -680.2783516188 energy(sigma->0) = -680.27835162 d Force = 0.1376961E-02[ 0.580E-03, 0.217E-02] d Energy = 0.1363461E-02 0.135E-04 d Force =-0.1207865E+00[-0.111E+00,-0.130E+00] d Ewald =-0.1207857E+00-0.812E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001363 1 .order -0.001377 -0.002174 -0.000580 (g-gl).g = 0.389E-02 g.g = 0.451E-02 gl.gl = 0.407E-02 g(Force) = 0.451E-02 g(Stress)= 0.000E+00 ortho = 0.568E-03 gamma = 0.95484 trial = 0.43041 opt step = 0.58695 (harmonic = 0.58695) maximal distance =0.00400640 next E = -680.278471 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4660797E-03 (-0.1301866E-01) number of electron 560.0000005 magnetization augmentation part 34.7329980 magnetization free energy = -0.670636225239E+03 energy without entropy= -0.670636225239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2620736E-03 (-0.3019774E-03) number of electron 560.0000005 magnetization augmentation part 34.7328559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 0.9873 free energy = -0.670636487313E+03 energy without entropy= -0.670636487313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2085910E-04 (-0.6876653E-05) number of electron 560.0000005 magnetization augmentation part 34.7327885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 0.9976 1.9476 free energy = -0.670636466454E+03 energy without entropy= -0.670636466454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1191722E-05 (-0.5927857E-05) number of electron 560.0000005 magnetization augmentation part 34.7327885 magnetization free energy = -0.670636465262E+03 energy without entropy= -0.670636465262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8772 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1251773 Edisp (eV): -9.64199 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 104023.32243103355.32289************ -515.53339 235.03983 752.18701 Hartree113020.96975112632.57366************ -236.09530 42.19078 426.68229 E(xc) -2505.20012 -2507.47064 -2507.66391 -0.75307 0.27167 3.07242 Local ************************211381.49580 687.76104 -235.18487 -1073.61412 n-local -671.13046 -674.06744 -677.21508 -4.13956 6.31278 -2.42227 augment 150.41938 157.94490 166.09983 3.89593 -3.58405 -5.80526 Kinetic 10128.68446 10254.28185 10321.96625 66.68393 -45.39071 -100.82679 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04834 -10.61970 -8.25549 -0.80982 0.34264 0.68783 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2784503215 eV energy without entropy= -680.2784503215 energy(sigma->0) = -680.27845032 d Force = 0.7018953E-04[-0.705E-04, 0.211E-03] d Energy = 0.9870268E-04-0.285E-04 d Force =-0.3912131E-01[-0.378E-01,-0.404E-01] d Ewald =-0.3912220E-01 0.891E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1506370E-02 (-0.9501561E-01) number of electron 560.0000005 magnetization augmentation part 34.7337263 magnetization free energy = -0.670634960083E+03 energy without entropy= -0.670634960083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1972339E-02 (-0.2223107E-02) number of electron 560.0000005 magnetization augmentation part 34.7334557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9981 0.9981 free energy = -0.670636932422E+03 energy without entropy= -0.670636932422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1276753E-03 (-0.5176390E-04) number of electron 560.0000005 magnetization augmentation part 34.7331832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 1.0649 1.7621 free energy = -0.670636804747E+03 energy without entropy= -0.670636804747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1476746E-04 (-0.4081760E-04) number of electron 560.0000005 magnetization augmentation part 34.7332976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2923 1.9174 0.9797 0.9797 free energy = -0.670636789979E+03 energy without entropy= -0.670636789979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2847199E-05 (-0.7906731E-05) number of electron 560.0000005 magnetization augmentation part 34.7332976 magnetization free energy = -0.670636787132E+03 energy without entropy= -0.670636787132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -39.0946 3 -38.4891 4 -38.5416 5 -38.8762 6 -39.0946 7 -38.5416 8 -38.4891 9 -42.4639 10 -42.7279 11 -43.5095 12 -43.3443 13 -43.4644 14 -43.4644 15 -43.3443 16 -43.5095 17 -97.8316 18 -98.3796 19 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104022.54660103352.94995************ -515.01827 236.46891 752.37255 Hartree113019.80626112630.15617************ -235.65847 42.64361 426.89270 E(xc) -2505.19982 -2507.47248 -2507.66522 -0.75148 0.27163 3.07335 Local ************************211377.58754 686.73479 -236.89497 -1073.92202 n-local -671.09185 -673.96603 -677.35727 -4.14149 6.34747 -2.44565 augment 150.43061 157.96646 166.08046 3.90796 -3.59289 -5.81281 Kinetic 10128.69111 10254.34938 10321.92907 66.80245 -45.52248 -100.88629 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04740 -10.62316 -8.25706 -0.81068 0.34373 0.68864 ------------------------------------------------------------------------------------- Total -0.70278 0.30912 -2.92135 1.06480 0.06499 -0.03953 in kB -0.31756 0.13968 -1.32004 0.48114 0.02937 -0.01786 external pressure = -0.50 kB Pullay stress = 0.00 kB VOLUME and 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0.010281 -0.003402 0.93786 1.63231 0.87618 0.001325 -0.004063 0.005339 0.54146 13.24970 1.38061 0.000716 0.004198 0.000747 2.48880 1.55907 0.77878 -0.001173 -0.004214 0.003558 2.07995 13.12750 1.39113 -0.001921 -0.002469 0.004025 8.27708 2.04700 3.43184 -0.003488 -0.001210 -0.001402 7.39978 14.08471 4.11586 -0.000072 0.010192 0.002850 7.22595 3.09982 2.99108 0.013639 0.000730 0.024546 7.09146 12.95034 3.10453 -0.004698 0.002068 -0.011024 5.97862 0.51498 7.84681 0.009129 0.008887 0.012319 4.57369 0.29170 7.17258 0.005799 -0.003967 0.008133 ----------------------------------------------------------------------------------- total drift: 0.000008 0.000004 -0.000193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2792867986 eV energy without entropy= -680.2792867986 energy(sigma->0) = -680.27928680 d Force = 0.7567858E-03[ 0.256E-03, 0.126E-02] d Energy = 0.8364772E-03-0.797E-04 d Force = 0.1647391E+01[ 0.166E+01, 0.164E+01] d Ewald = 0.1647392E+01-0.887E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000836 1 .order -0.000757 -0.001257 -0.000256 (g-gl).g = 0.419E-02 g.g = 0.314E-02 gl.gl = 0.451E-02 g(Force) = 0.314E-02 g(Stress)= 0.000E+00 ortho =-0.451E-03 gamma = 0.92874 trial = 0.46172 opt step = 0.53766 (harmonic = 0.57990) maximal distance =0.00372170 next E = -680.279308 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1127878E-03 (-0.2542369E-02) number of electron 560.0000005 magnetization augmentation part 34.7334359 magnetization free energy = -0.670636677191E+03 energy without entropy= -0.670636677191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5396645E-04 (-0.5996090E-04) number of electron 560.0000005 magnetization augmentation part 34.7334001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 1.0364 free energy = -0.670636731158E+03 energy without entropy= -0.670636731158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2401270E-05 (-0.1126334E-05) number of electron 560.0000005 magnetization augmentation part 34.7334001 magnetization free energy = -0.670636728756E+03 energy without entropy= -0.670636728756E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8759 2 -39.0940 3 -38.4890 4 -38.5412 5 -38.8759 6 -39.0940 7 -38.5412 8 -38.4890 9 -42.4637 10 -42.7273 11 -43.5095 12 -43.3439 13 -43.4652 14 -43.4652 15 -43.3439 16 -43.5095 17 -97.8313 18 -98.3797 19 -98.3826 20 -98.7931 21 -98.3797 22 -97.8313 23 -98.7931 24 -98.3826 25 -97.2170 26 -97.2519 27 -97.3378 28 -96.7942 29 -97.2170 30 -97.2519 31 -96.7942 32 -97.3378 33 -77.7132 34 -78.6014 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1.39141 -0.002317 -0.002791 0.003930 8.27699 2.04698 3.43185 -0.002940 -0.002077 -0.001641 7.39968 14.08467 4.11597 0.000156 0.008185 0.002547 7.22598 3.09999 2.99115 0.014796 0.000131 0.025828 7.09135 12.95027 3.10459 -0.003898 0.002200 -0.009708 5.97867 0.51522 7.84689 0.010647 0.011557 0.013887 4.57369 0.29176 7.17271 0.006784 -0.003906 0.008427 ----------------------------------------------------------------------------------- total drift: 0.000009 0.000005 -0.000193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2793127495 eV energy without entropy= -680.2793127495 energy(sigma->0) = -680.27931275 d Force = 0.2485758E-04[ 0.757E-05, 0.422E-04] d Energy = 0.2595091E-04-0.109E-05 d Force = 0.2727129E+00[ 0.273E+00, 0.272E+00] d Ewald = 0.2727133E+00-0.388E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1297892E-02 (-0.9652566E-01) number of electron 560.0000005 magnetization augmentation part 34.7312962 magnetization free energy = -0.670635433265E+03 energy without entropy= -0.670635433265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1983795E-02 (-0.2310795E-02) number of electron 560.0000005 magnetization augmentation part 34.7320875 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 0.8982 free energy = -0.670637417060E+03 energy without entropy= -0.670637417060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1266558E-03 (-0.5331611E-04) number of electron 560.0000005 magnetization augmentation part 34.7315708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 1.1518 1.4754 free energy = -0.670637290404E+03 energy without entropy= -0.670637290404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2113127E-04 (-0.4194102E-04) number of electron 560.0000005 magnetization augmentation part 34.7311231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 1.9171 1.0075 1.0075 free energy = -0.670637269273E+03 energy without entropy= -0.670637269273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1082735E-05 (-0.8550103E-05) number of electron 560.0000005 magnetization augmentation part 34.7311231 magnetization free energy = -0.670637268190E+03 energy without entropy= -0.670637268190E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8742 2 -39.0910 3 -38.4867 4 -38.5408 5 -38.8742 6 -39.0910 7 -38.5408 8 -38.4867 9 -42.4553 10 -42.7284 11 -43.5107 12 -43.3454 13 -43.4644 14 -43.4644 15 -43.3454 16 -43.5107 17 -97.8307 18 -98.3801 19 -98.3841 20 -98.7927 21 -98.3801 22 -97.8307 23 -98.7927 24 -98.3841 25 -97.2161 26 -97.2518 27 -97.3355 28 -96.7940 29 -97.2160 30 -97.2518 31 -96.7940 32 -97.3355 33 -77.7120 34 -78.6000 35 -77.7479 36 -77.9859 37 -77.1456 38 -78.1122 39 -77.3758 40 -77.7497 41 -78.1846 42 -78.5128 43 -78.4738 44 -78.4204 45 -77.6306 46 -78.1551 47 -77.7952 48 -78.1343 49 -79.2634 50 -80.0322 51 -78.5118 52 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0.00000 294 2.8936 0.00000 295 2.9526 0.00000 296 3.0530 0.00000 297 3.0765 0.00000 298 3.0858 0.00000 299 3.1535 0.00000 300 3.2095 0.00000 301 3.2192 0.00000 302 3.2782 0.00000 303 3.2796 0.00000 304 3.3263 0.00000 305 3.3425 0.00000 306 3.3717 0.00000 307 3.4601 0.00000 308 3.4947 0.00000 309 3.5085 0.00000 310 3.5483 0.00000 311 3.5739 0.00000 312 3.5784 0.00000 313 3.6280 0.00000 314 3.6447 0.00000 315 3.7273 0.00000 316 3.7279 0.00000 317 3.8040 0.00000 318 3.8584 0.00000 319 3.8774 0.00000 320 3.9661 0.00000 321 3.9664 0.00000 322 3.9911 0.00000 323 4.0026 0.00000 324 4.0411 0.00000 325 4.0793 0.00000 326 4.1381 0.00000 327 4.1588 0.00000 328 4.1594 0.00000 329 4.1682 0.00000 330 4.2348 0.00000 331 4.2482 0.00000 332 4.2723 0.00000 333 4.3004 0.00000 334 4.3038 0.00000 335 4.3436 0.00000 336 4.3941 0.00000 337 4.4006 0.00000 338 4.4056 0.00000 339 4.4179 0.00000 340 4.4959 0.00000 341 4.5005 0.00000 342 4.5121 0.00000 343 4.5545 0.00000 344 4.5627 0.00000 345 4.6139 0.00000 346 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10.68908 5.66844 0.026652 0.000307 -0.025197 7.31145 5.02801 5.62657 -0.006284 -0.015179 -0.015757 1.59707 14.61613 9.82426 -0.019753 0.026079 -0.000614 2.44900 1.06682 9.40996 -0.000783 -0.014947 -0.005875 7.06023 10.39362 8.22012 0.006234 -0.000245 -0.008518 6.69951 6.00819 9.57156 0.006371 -0.001022 -0.007927 0.85545 10.96061 5.99628 0.014643 -0.019667 0.012911 0.59149 5.16333 6.21210 -0.009039 0.000417 -0.015937 2.97887 8.17499 2.57005 -0.007080 0.002668 -0.005126 3.85917 3.71429 1.17937 0.017613 -0.006867 0.007483 3.78742 12.47821 1.09375 0.005907 -0.002306 -0.002991 -0.00731 3.99650 1.44633 -0.022738 -0.029140 -0.005322 8.53122 11.60748 1.42809 -0.029908 0.020897 -0.015922 1.45832 5.82556 1.70529 0.008386 0.012627 -0.007721 1.25893 10.87082 1.47666 0.001539 -0.003700 -0.002653 8.65281 6.28019 1.32878 0.011261 -0.009653 0.018803 9.03948 9.22910 1.56692 0.003817 0.008223 0.007455 3.84043 1.39183 1.96329 0.003726 0.005061 0.008598 4.53280 14.77982 1.49112 -0.007736 0.022592 -0.005180 5.92726 2.47017 1.73971 0.003885 -0.001002 -0.007904 6.11081 12.94427 1.62695 0.014979 -0.016418 0.003338 9.41091 5.41707 3.46724 -0.016500 0.013303 -0.045091 9.47165 10.66393 3.47455 -0.002846 -0.001003 -0.034936 4.38284 3.24829 3.49649 -0.001935 -0.006937 0.003447 4.35853 13.22034 3.35005 0.005126 0.006831 0.013371 7.28650 15.56464 0.99393 -0.001780 -0.026302 0.004494 5.83865 2.83476 10.80976 0.010784 -0.000706 -0.003985 1.09015 2.99979 4.33415 0.006284 0.015179 0.015757 0.81251 13.39432 4.29229 -0.026652 -0.000307 0.025197 5.95261 6.96098 0.55077 0.000783 0.014947 0.005875 6.80454 9.46727 0.13647 0.019753 -0.026079 0.000614 1.70210 2.01961 0.38916 -0.006371 0.001022 0.007927 1.34138 13.68978 1.74061 -0.006234 0.000245 0.008518 7.81011 2.86447 3.74863 0.009039 -0.000417 0.015937 7.54615 13.12279 3.96444 -0.014643 0.019667 -0.012911 5.42274 15.90841 7.39067 0.007080 -0.002668 0.005126 0.26088 8.28911 8.51322 0.000713 0.004141 -0.001510 1.22987 9.49646 8.91751 0.004333 -0.019894 -0.002728 2.21071 6.09394 22.28499 0.001235 -0.010489 -0.004496 3.53546 5.28477 22.19224 0.009311 -0.010000 0.003621 6.82336 10.65255 5.04630 -0.009558 0.006596 -0.014541 6.71998 5.48469 4.95569 -0.004679 0.000049 0.003333 7.30971 10.63367 6.64255 -0.013532 -0.005931 0.017097 7.53678 5.72122 6.29805 0.004178 0.013378 0.013369 2.08718 15.49141 9.69664 -0.006455 -0.021471 0.001715 2.71440 1.15643 8.46277 -0.013950 -0.005343 0.014456 0.66068 14.85817 9.55726 0.019735 -0.016550 0.006142 1.55031 1.46705 9.39587 -0.002807 0.000174 -0.011448 7.85961 10.83033 8.57833 -0.004865 -0.002858 -0.000617 7.46430 6.39617 9.08217 0.001136 0.006669 -0.005322 6.32098 10.95656 8.56757 0.004601 0.005434 -0.004095 5.91338 6.46966 9.17976 0.004401 0.002069 -0.000521 1.00251 9.99877 5.84407 -0.005520 0.025531 0.001238 0.12524 5.98101 6.52886 0.000391 0.007258 0.005531 1.31096 11.13344 6.85602 -0.009552 -0.004830 -0.014774 1.17510 4.92681 6.96856 0.005916 -0.007431 0.005124 2.42238 7.51090 2.11304 0.003450 0.002615 -0.002917 3.82772 7.73573 2.78704 0.002001 -0.002953 -0.006172 8.14072 15.79429 1.44750 -0.000713 -0.004141 0.001510 7.17173 14.58694 1.04322 -0.004333 0.019894 0.002728 6.19090 1.93386 10.67573 -0.001235 0.010489 0.004496 4.86614 2.74303 10.76849 -0.009311 0.010000 -0.003621 1.68163 2.54311 5.00503 0.004679 -0.000049 -0.003333 1.57824 13.43085 4.91443 0.009558 -0.006596 0.014541 0.86482 2.30658 3.66267 -0.004178 -0.013378 -0.013369 1.09189 13.44973 3.31817 0.013532 0.005931 -0.017097 5.68720 6.87137 1.49795 0.013950 0.005343 -0.014456 6.31442 8.59199 0.26408 0.006455 0.021471 -0.001715 6.85129 6.56075 0.56485 0.002807 -0.000174 0.011448 7.74092 9.22523 0.40346 -0.019735 0.016550 -0.006142 0.93731 1.63163 0.87855 -0.001136 -0.006669 0.005322 0.54199 13.25307 1.38240 0.004865 0.002858 0.000617 2.48822 1.55814 0.78097 -0.004401 -0.002069 0.000521 2.08062 13.12684 1.39315 -0.004601 -0.005434 0.004095 8.27636 2.04679 3.43187 -0.000391 -0.007258 -0.005531 7.39909 14.08463 4.11665 0.005520 -0.025531 -0.001238 7.22650 3.10099 2.99217 -0.005916 0.007431 -0.005124 7.09064 12.94996 3.10471 0.009552 0.004830 0.014774 5.97922 0.51690 7.84769 -0.003450 -0.002615 0.002917 4.57388 0.29207 7.17369 -0.002001 0.002953 0.006172 ----------------------------------------------------------------------------------- total drift: 0.000010 0.000005 -0.000195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2804638197 eV energy without entropy= -680.2804638197 energy(sigma->0) = -680.28046382 d Force = 0.1155445E-02[ 0.556E-03, 0.175E-02] d Energy = 0.1151070E-02 0.437E-05 d Force = 0.2841219E+01[ 0.285E+01, 0.283E+01] d Ewald = 0.2841219E+01 0.248E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001151 1 .order -0.001155 -0.001755 -0.000556 (g-gl).g = 0.298E-02 g.g = 0.360E-02 gl.gl = 0.314E-02 g(Force) = 0.360E-02 g(Stress)= 0.000E+00 ortho = 0.996E-04 gamma = 0.94960 trial = 0.47499 opt step = 0.69540 (harmonic = 0.69540) maximal distance =0.00510100 next E = -680.280597 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5652041E-03 (-0.2075044E-01) number of electron 560.0000005 magnetization augmentation part 34.7303720 magnetization free energy = -0.670636704069E+03 energy without entropy= -0.670636704069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4307452E-03 (-0.4977028E-03) number of electron 560.0000005 magnetization augmentation part 34.7307415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9139 0.9139 free energy = -0.670637134814E+03 energy without entropy= -0.670637134814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2430156E-04 (-0.1133628E-04) number of electron 560.0000005 magnetization augmentation part 34.7305345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 1.1144 1.5585 free energy = -0.670637110512E+03 energy without entropy= -0.670637110512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1479144E-05 (-0.9115781E-05) number of electron 560.0000005 magnetization augmentation part 34.7305345 magnetization free energy = -0.670637109033E+03 energy without entropy= -0.670637109033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -39.0895 3 -38.4853 4 -38.5409 5 -38.8733 6 -39.0895 7 -38.5409 8 -38.4853 9 -42.4508 10 -42.7295 11 -43.5113 12 -43.3463 13 -43.4638 14 -43.4638 15 -43.3463 16 -43.5113 17 -97.8303 18 -98.3804 19 -98.3849 20 -98.7926 21 -98.3804 22 -97.8303 23 -98.7926 24 -98.3849 25 -97.2156 26 -97.2519 27 -97.3345 28 -96.7940 29 -97.2156 30 -97.2519 31 -96.7940 32 -97.3345 33 -77.7116 34 -78.5997 35 -77.7501 36 -77.9854 37 -77.1408 38 -78.1134 39 -77.3772 40 -77.7504 41 -78.1855 42 -78.5114 43 -78.4752 44 -78.4215 45 -77.6282 46 -78.1552 47 -77.7946 48 -78.1350 49 -79.2617 50 -80.0322 51 -78.5094 52 -78.8495 53 -78.3978 54 -78.0722 55 -78.2364 56 -79.0585 57 -78.6774 58 -78.7966 59 -77.6737 60 -78.5997 61 -77.7116 62 -77.9854 63 -77.7501 64 -78.1134 65 -77.1408 66 -77.7504 67 -77.3772 68 -78.5114 69 -78.1855 70 -78.4215 71 -78.4752 72 -78.1552 73 -77.6282 74 -78.1350 75 -77.7946 76 -79.2617 77 -80.0322 78 -78.8495 79 -78.5094 80 -78.0722 81 -78.3979 82 -79.0585 83 -78.2364 84 -78.7966 85 -78.6774 86 -77.6737 87 -42.4587 88 -42.7691 89 -43.7077 90 -43.6562 91 -42.2598 92 -41.9395 93 -41.4879 94 -42.3675 95 -41.3346 96 -41.6086 97 -41.6631 98 -41.6906 99 -42.0521 100 -42.4657 101 -41.4953 102 -42.3968 103 -42.3121 104 -42.1722 105 -42.1183 106 -42.3238 107 -41.5332 108 -41.5735 109 -42.4587 110 -42.7691 111 -43.7077 112 -43.6562 113 -41.9395 114 -42.2598 115 -42.3675 116 -41.4879 117 -41.6086 118 -41.3346 119 -41.6906 120 -41.6631 121 -42.4657 122 -42.0521 123 -42.3968 124 -41.4953 125 -42.1722 126 -42.3121 127 -42.3239 128 -42.1184 129 -41.5332 130 -41.5734 E-fermi : -3.4549 XC(G=0): -4.1454 alpha+bet : -3.3226 Fermi energy: -3.4549387462 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8182 2.00000 2 -31.8182 2.00000 3 -31.5932 2.00000 4 -31.5932 2.00000 5 -31.2786 2.00000 6 -31.2755 2.00000 7 -31.2070 2.00000 8 -31.2057 2.00000 9 -27.2066 2.00000 10 -27.2065 2.00000 11 -26.7665 2.00000 12 -26.7665 2.00000 13 -26.7622 2.00000 14 -26.7605 2.00000 15 -26.2404 2.00000 16 -26.2386 2.00000 17 -24.7044 2.00000 18 -24.7044 2.00000 19 -23.8515 2.00000 20 -23.8514 2.00000 21 -23.7379 2.00000 22 -23.7377 2.00000 23 -23.6164 2.00000 24 -23.5060 2.00000 25 -23.4430 2.00000 26 -23.4402 2.00000 27 -23.3867 2.00000 28 -23.3750 2.00000 29 -23.2802 2.00000 30 -23.2591 2.00000 31 -23.2259 2.00000 32 -23.2199 2.00000 33 -23.1260 2.00000 34 -23.1257 2.00000 35 -23.0239 2.00000 36 -23.0157 2.00000 37 -22.8155 2.00000 38 -22.8128 2.00000 39 -22.7853 2.00000 40 -22.7839 2.00000 41 -22.7178 2.00000 42 -22.7144 2.00000 43 -22.6693 2.00000 44 -22.6685 2.00000 45 -22.6543 2.00000 46 -22.6491 2.00000 47 -22.5932 2.00000 48 -22.5882 2.00000 49 -22.5535 2.00000 50 -22.5519 2.00000 51 -22.4460 2.00000 52 -22.4406 2.00000 53 -22.4022 2.00000 54 -22.4020 2.00000 55 -22.2225 2.00000 56 -22.2219 2.00000 57 -22.1060 2.00000 58 -22.1051 2.00000 59 -22.0307 2.00000 60 -22.0287 2.00000 61 -21.9678 2.00000 62 -21.9652 2.00000 63 -17.0434 2.00000 64 -17.0430 2.00000 65 -16.8956 2.00000 66 -16.8928 2.00000 67 -16.8435 2.00000 68 -16.8434 2.00000 69 -16.4477 2.00000 70 -16.4464 2.00000 71 -15.3964 2.00000 72 -15.3946 2.00000 73 -15.3136 2.00000 74 -15.3130 2.00000 75 -15.2682 2.00000 76 -15.2676 2.00000 77 -15.1213 2.00000 78 -15.1209 2.00000 79 -15.0803 2.00000 80 -15.0800 2.00000 81 -15.0665 2.00000 82 -15.0663 2.00000 83 -14.8627 2.00000 84 -14.8372 2.00000 85 -14.8109 2.00000 86 -14.8025 2.00000 87 -14.7811 2.00000 88 -14.7551 2.00000 89 -14.7380 2.00000 90 -14.7373 2.00000 91 -14.7281 2.00000 92 -14.7221 2.00000 93 -14.6923 2.00000 94 -14.6695 2.00000 95 -12.9286 2.00000 96 -12.9214 2.00000 97 -12.6876 2.00000 98 -12.6728 2.00000 99 -12.5338 2.00000 100 -12.5135 2.00000 101 -12.3345 2.00000 102 -12.3239 2.00000 103 -11.9990 2.00000 104 -11.9849 2.00000 105 -11.7193 2.00000 106 -11.7093 2.00000 107 -11.5061 2.00000 108 -11.4750 2.00000 109 -11.4584 2.00000 110 -11.4182 2.00000 111 -11.4115 2.00000 112 -11.3568 2.00000 113 -11.2146 2.00000 114 -11.1476 2.00000 115 -11.1174 2.00000 116 -11.0035 2.00000 117 -10.7561 2.00000 118 -10.7440 2.00000 119 -10.7177 2.00000 120 -10.7049 2.00000 121 -10.6010 2.00000 122 -10.5992 2.00000 123 -10.5145 2.00000 124 -10.4726 2.00000 125 -10.3807 2.00000 126 -10.3751 2.00000 127 -10.3486 2.00000 128 -10.3266 2.00000 129 -10.2365 2.00000 130 -10.2336 2.00000 131 -10.0780 2.00000 132 -9.9552 2.00000 133 -9.9302 2.00000 134 -9.9216 2.00000 135 -9.9069 2.00000 136 -9.8673 2.00000 137 -9.8478 2.00000 138 -9.7902 2.00000 139 -9.7409 2.00000 140 -9.6157 2.00000 141 -9.4727 2.00000 142 -9.4513 2.00000 143 -9.3712 2.00000 144 -9.3693 2.00000 145 -9.2978 2.00000 146 -9.2896 2.00000 147 -9.2847 2.00000 148 -9.2827 2.00000 149 -8.9835 2.00000 150 -8.8658 2.00000 151 -8.8215 2.00000 152 -8.7552 2.00000 153 -8.7499 2.00000 154 -8.6574 2.00000 155 -8.6488 2.00000 156 -8.5873 2.00000 157 -8.5810 2.00000 158 -8.5038 2.00000 159 -8.3338 2.00000 160 -8.2134 2.00000 161 -8.1858 2.00000 162 -8.1736 2.00000 163 -8.1686 2.00000 164 -8.0552 2.00000 165 -7.8714 2.00000 166 -7.8626 2.00000 167 -7.5620 2.00000 168 -7.5418 2.00000 169 -7.3574 2.00000 170 -7.3488 2.00000 171 -7.2625 2.00000 172 -7.2272 2.00000 173 -7.1793 2.00000 174 -7.1726 2.00000 175 -7.1129 2.00000 176 -7.0984 2.00000 177 -7.0470 2.00000 178 -7.0200 2.00000 179 -7.0128 2.00000 180 -6.8917 2.00000 181 -6.8700 2.00000 182 -6.8246 2.00000 183 -6.8161 2.00000 184 -6.7914 2.00000 185 -6.7667 2.00000 186 -6.7283 2.00000 187 -6.7196 2.00000 188 -6.7106 2.00000 189 -6.6874 2.00000 190 -6.6656 2.00000 191 -6.5909 2.00000 192 -6.5733 2.00000 193 -6.5416 2.00000 194 -6.5239 2.00000 195 -6.4907 2.00000 196 -6.4840 2.00000 197 -6.4335 2.00000 198 -6.4243 2.00000 199 -6.3809 2.00000 200 -6.3657 2.00000 201 -6.3592 2.00000 202 -6.3372 2.00000 203 -6.3003 2.00000 204 -6.2864 2.00000 205 -6.2214 2.00000 206 -6.1961 2.00000 207 -6.1565 2.00000 208 -6.1399 2.00000 209 -6.0805 2.00000 210 -6.0632 2.00000 211 -6.0295 2.00000 212 -5.9990 2.00000 213 -5.9948 2.00000 214 -5.9249 2.00000 215 -5.8999 2.00000 216 -5.8939 2.00000 217 -5.8094 2.00000 218 -5.7501 2.00000 219 -5.6967 2.00000 220 -5.6821 2.00000 221 -5.6381 2.00000 222 -5.6374 2.00000 223 -5.6119 2.00000 224 -5.5436 2.00000 225 -5.5171 2.00000 226 -5.4861 2.00000 227 -5.4767 2.00000 228 -5.4365 2.00000 229 -5.4293 2.00000 230 -5.3445 2.00000 231 -5.2285 2.00000 232 -5.2183 2.00000 233 -5.2046 2.00000 234 -5.1939 2.00000 235 -5.1659 2.00000 236 -5.1317 2.00000 237 -5.0822 2.00000 238 -5.0545 2.00000 239 -5.0348 2.00000 240 -5.0324 2.00000 241 -4.9825 2.00000 242 -4.9711 2.00000 243 -4.9256 2.00000 244 -4.9173 2.00000 245 -4.8811 2.00000 246 -4.8783 2.00000 247 -4.8745 2.00000 248 -4.8441 2.00000 249 -4.7974 2.00000 250 -4.7914 2.00000 251 -4.7719 2.00000 252 -4.7647 2.00000 253 -4.7635 2.00000 254 -4.7398 2.00000 255 -4.7195 2.00000 256 -4.6973 2.00000 257 -4.6854 2.00000 258 -4.6772 2.00000 259 -4.6254 2.00000 260 -4.6102 2.00000 261 -4.4966 2.00000 262 -4.4829 2.00000 263 -4.4586 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-0.003633 5.58818 13.33940 6.24170 -0.000346 -0.004878 0.001820 5.69281 2.60070 5.74753 -0.000112 0.000589 0.002285 9.52632 -0.02200 6.04156 -0.003300 -0.004750 -0.000383 2.89090 15.58651 3.74023 0.002579 -0.003889 0.003633 2.70879 5.42710 4.21320 0.000112 -0.000589 -0.002285 2.81343 10.74400 3.71903 0.000346 0.004878 -0.001820 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.92391 4.00747 0.73201 0.001021 -0.002532 -0.010953 1.77049 13.04071 8.61911 -0.010837 0.001708 -0.008740 5.66213 0.32886 1.87558 -0.011217 -0.008095 0.006249 2.73948 7.69894 8.08515 0.011217 0.008095 -0.006249 6.63111 11.04269 1.34161 0.010837 -0.001708 0.008740 6.47770 4.02033 9.22872 -0.001021 0.002532 0.010953 8.48091 13.50586 8.00092 -0.038051 0.007928 -0.046186 8.39349 2.62359 7.98023 -0.006385 0.007048 -0.044548 3.75747 10.74159 8.05437 0.018721 0.022417 -0.010699 3.89855 5.26714 7.83072 0.031910 -0.008959 0.016056 0.00811 5.40421 1.98049 0.006385 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-0.007799 0.005638 -0.016983 3.86923 9.30372 8.46928 0.003685 -0.020392 0.006861 4.56112 6.63604 7.99709 -0.004929 -0.007554 -0.009657 2.29059 11.13918 8.33371 -0.011926 0.010459 -0.004893 2.47446 5.55771 8.22124 -0.012037 0.000711 0.009351 8.53112 13.41850 6.48660 0.007332 0.006310 0.049156 8.59260 2.61055 6.49373 0.015381 -0.010879 0.044222 4.04294 10.86311 6.61023 -0.007409 -0.006308 -0.005146 4.01832 4.77912 6.46445 0.002635 0.006578 -0.009721 1.11595 8.51929 8.96662 -0.023503 0.044337 -0.015126 2.56383 5.19214 22.15077 -0.024259 -0.011346 0.003769 7.58937 10.68839 5.66744 0.025612 0.001198 -0.024128 7.31159 5.02797 5.62680 -0.016756 -0.020897 -0.034332 1.59684 14.61558 9.82473 -0.023274 0.038755 -0.002213 2.44849 1.06637 9.40996 0.002986 -0.014581 -0.007319 7.05955 10.39369 8.21876 0.006593 -0.003035 -0.005463 6.69984 6.00884 9.57105 0.002306 -0.002062 -0.008329 0.85558 10.96101 5.99592 0.024485 -0.036685 0.025110 0.59159 5.16340 6.21212 -0.018639 0.000586 -0.033060 2.97837 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1.09001 2.99983 4.33392 0.016756 0.020897 0.034332 0.81223 13.39501 4.29328 -0.025612 -0.001198 0.024128 5.95311 6.96143 0.55077 -0.002986 0.014581 0.007319 6.80476 9.46782 0.13600 0.023274 -0.038755 0.002213 1.70177 2.01896 0.38967 -0.002306 0.002062 0.008329 1.34205 13.68971 1.74197 -0.006593 0.003035 0.005463 7.81001 2.86440 3.74860 0.018639 -0.000586 0.033060 7.54602 13.12239 3.96480 -0.024485 0.036685 -0.025110 5.42323 15.90921 7.39025 0.016988 -0.001762 0.012125 0.26099 8.28979 8.51297 0.022460 0.008851 0.009346 1.23098 9.49752 8.91670 0.002799 -0.042645 -0.001545 2.21179 6.09295 22.28430 -0.001305 -0.000700 -0.003396 3.53606 5.28315 22.19276 0.023377 -0.007315 0.004132 6.82379 10.65235 5.04500 -0.008939 0.006606 -0.012530 6.72004 5.48462 4.95548 0.001140 -0.004255 0.010489 7.30972 10.63368 6.64149 -0.014665 -0.006120 0.016709 7.53676 5.72116 6.29780 0.007710 0.023394 0.023599 2.08703 15.49111 9.69715 -0.011143 -0.027703 0.001907 2.71425 1.15572 8.46279 -0.015463 -0.005121 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-0.023394 -0.023599 1.09188 13.44972 3.31923 0.014665 0.006120 -0.016709 5.68735 6.87208 1.49793 0.015463 0.005121 -0.016693 6.31457 8.59229 0.26358 0.011143 0.027703 -0.001907 6.85173 6.56109 0.56511 0.003649 -0.000364 0.012040 7.74141 9.22563 0.40281 -0.028096 0.018307 -0.006965 0.93709 1.63135 0.87950 -0.002539 -0.007707 0.005542 0.54220 13.25441 1.38311 0.006402 0.002237 0.000319 2.48799 1.55777 0.78185 -0.006095 -0.000811 -0.001027 2.08089 13.12657 1.39396 -0.005663 -0.006705 0.004022 8.27607 2.04670 3.43188 0.000815 -0.009723 -0.007441 7.39882 14.08461 4.11697 0.008034 -0.041122 -0.002965 7.22675 3.10145 2.99264 -0.015638 0.010831 -0.019566 7.09031 12.94981 3.10476 0.015787 0.006042 0.026081 5.97948 0.51768 7.84806 -0.010027 -0.009077 -0.001854 4.57397 0.29221 7.17414 -0.006304 0.006044 0.005250 ----------------------------------------------------------------------------------- total drift: 0.000011 0.000005 -0.000195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2805878286 eV energy without entropy= -680.2805878286 energy(sigma->0) = -680.28058783 d Force = 0.8010056E-04[-0.979E-04, 0.258E-03] d Energy = 0.1240089E-03-0.439E-04 d Force = 0.1325581E+01[ 0.133E+01, 0.132E+01] d Ewald = 0.1325582E+01-0.206E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9543883E-03 (-0.6443699E-01) number of electron 560.0000004 magnetization augmentation part 34.7297924 magnetization free energy = -0.670636156124E+03 energy without entropy= -0.670636156124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1335439E-02 (-0.1556522E-02) number of electron 560.0000004 magnetization augmentation part 34.7304074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8978 0.8978 free energy = -0.670637491563E+03 energy without entropy= -0.670637491563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9735781E-04 (-0.3838428E-04) number of electron 560.0000004 magnetization augmentation part 34.7300689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 1.0030 1.6981 free energy = -0.670637394205E+03 energy without entropy= -0.670637394205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1004493E-04 (-0.3667328E-04) number of electron 560.0000004 magnetization augmentation part 34.7297525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 1.9948 0.9350 0.9350 free energy = -0.670637384160E+03 energy without entropy= -0.670637384160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3050620E-05 (-0.7001032E-05) number of electron 560.0000004 magnetization augmentation part 34.7297525 magnetization free energy = -0.670637381110E+03 energy without entropy= -0.670637381110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -39.0879 3 -38.4864 4 -38.5407 5 -38.8733 6 -39.0879 7 -38.5407 8 -38.4864 9 -42.4497 10 -42.7327 11 -43.5125 12 -43.3454 13 -43.4617 14 -43.4617 15 -43.3454 16 -43.5125 17 -97.8295 18 -98.3793 19 -98.3867 20 -98.7919 21 -98.3793 22 -97.8295 23 -98.7919 24 -98.3867 25 -97.2142 26 -97.2532 27 -97.3339 28 -96.7930 29 -97.2142 30 -97.2532 31 -96.7930 32 -97.3339 33 -77.7159 34 -78.6033 35 -77.7501 36 -77.9827 37 -77.1424 38 -78.1136 39 -77.3724 40 -77.7459 41 -78.1817 42 -78.5101 43 -78.4751 44 -78.4188 45 -77.6282 46 -78.1604 47 -77.7999 48 -78.1335 49 -79.2598 50 -80.0320 51 -78.5082 52 -78.8502 53 -78.3995 54 -78.0714 55 -78.2419 56 -79.0581 57 -78.6776 58 -78.7988 59 -77.6737 60 -78.6033 61 -77.7159 62 -77.9827 63 -77.7501 64 -78.1136 65 -77.1424 66 -77.7459 67 -77.3724 68 -78.5101 69 -78.1817 70 -78.4188 71 -78.4751 72 -78.1604 73 -77.6282 74 -78.1335 75 -77.7999 76 -79.2598 77 -80.0320 78 -78.8502 79 -78.5082 80 -78.0714 81 -78.3995 82 -79.0581 83 -78.2419 84 -78.7988 85 -78.6776 86 -77.6737 87 -42.4533 88 -42.7676 89 -43.7123 90 -43.6545 91 -42.2539 92 -41.9382 93 -41.4818 94 -42.3643 95 -41.3384 96 -41.6120 97 -41.6682 98 -41.6878 99 -42.0583 100 -42.4650 101 -41.4987 102 -42.3957 103 -42.3166 104 -42.1731 105 -42.1204 106 -42.3247 107 -41.5329 108 -41.5728 109 -42.4532 110 -42.7676 111 -43.7123 112 -43.6545 113 -41.9382 114 -42.2539 115 -42.3643 116 -41.4818 117 -41.6120 118 -41.3384 119 -41.6878 120 -41.6682 121 -42.4650 122 -42.0583 123 -42.3957 124 -41.4987 125 -42.1731 126 -42.3166 127 -42.3247 128 -42.1204 129 -41.5329 130 -41.5728 E-fermi : -3.4563 XC(G=0): -4.1487 alpha+bet : -3.3226 Fermi energy: -3.4563283456 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8166 2.00000 2 -31.8166 2.00000 3 -31.5931 2.00000 4 -31.5931 2.00000 5 -31.2785 2.00000 6 -31.2754 2.00000 7 -31.2080 2.00000 8 -31.2067 2.00000 9 -27.2079 2.00000 10 -27.2078 2.00000 11 -26.7633 2.00000 12 -26.7633 2.00000 13 -26.7625 2.00000 14 -26.7609 2.00000 15 -26.2381 2.00000 16 -26.2363 2.00000 17 -24.7053 2.00000 18 -24.7053 2.00000 19 -23.8484 2.00000 20 -23.8484 2.00000 21 -23.7374 2.00000 22 -23.7373 2.00000 23 -23.6166 2.00000 24 -23.5065 2.00000 25 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0.358E+01 0.146E+01 0.678E+01 -.440E-04 0.973E-05 0.205E-04 -.282E+02 -.296E+02 -.137E+03 0.330E+02 0.349E+02 0.141E+03 -.481E+01 -.532E+01 -.385E+01 0.580E-04 0.233E-03 0.101E-03 0.671E+02 -.242E+02 -.659E+02 -.742E+02 0.276E+02 0.640E+02 0.710E+01 -.333E+01 0.187E+01 -.388E-03 0.153E-03 0.870E-04 ----------------------------------------------------------------------------------------------- 0.124E-04 0.458E-05 -.191E-03 0.469E-12 0.252E-12 0.225E-11 -.888E-14 -.132E-12 -.453E-13 -.745E-07 0.140E-06 -.330E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.47805 8.05033 3.91899 0.002697 0.005769 -0.000596 5.51077 8.49748 6.21999 -0.002424 0.003078 -0.003995 5.58772 13.33945 6.24305 0.000555 -0.004111 0.001064 5.69278 2.60036 5.74757 -0.001368 0.000195 0.001960 9.52538 -0.02253 6.04173 -0.002697 -0.005769 0.000596 2.89083 15.58592 3.74074 0.002424 -0.003078 0.003995 2.70882 5.42744 4.21316 0.001368 -0.000195 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6.48796 0.005132 -0.002456 0.039404 8.59294 2.61010 6.49473 0.014794 -0.003626 0.005646 4.04262 10.86313 6.60943 -0.006737 -0.001411 -0.004320 4.01761 4.77854 6.46467 0.002797 0.004829 -0.007318 1.11706 8.52077 8.96614 -0.044006 0.029757 -0.023078 2.56497 5.19049 22.15050 -0.013449 -0.029597 0.002107 7.59018 10.68725 5.66545 0.009655 -0.003452 -0.013614 7.31162 5.02761 5.62674 -0.014558 -0.008103 -0.025167 1.59616 14.61517 9.82548 -0.010541 0.021633 0.007917 2.44768 1.06541 9.40986 -0.004841 -0.012160 0.001989 7.05850 10.39376 8.21640 -0.001680 -0.002728 -0.009524 6.70042 6.00991 9.57008 -0.001509 -0.000703 -0.011850 0.85611 10.96118 5.99565 0.015805 -0.021029 0.014630 0.59152 5.16353 6.21172 -0.014612 -0.000739 -0.029240 2.97732 8.17288 2.57101 -0.013005 -0.000977 -0.009264 3.85882 3.71325 1.17923 0.008190 0.010013 -0.007751 3.78832 12.47626 1.09465 0.010193 0.009691 0.009741 -0.00871 3.99546 1.44609 -0.007526 -0.006301 0.003963 8.53093 11.60909 1.42647 -0.022033 0.019319 -0.018033 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0.011209 -0.001689 0.93669 1.63079 0.88117 -0.004236 -0.008382 0.005410 0.54264 13.25670 1.38430 0.002900 -0.000830 -0.001145 2.48752 1.55712 0.78330 -0.007480 -0.000517 -0.002858 2.08125 13.12604 1.39537 -0.009927 -0.005344 0.005971 8.27559 2.04642 3.43179 0.000953 -0.008759 -0.007280 7.39847 14.08403 4.11746 0.005031 -0.025399 -0.001549 7.22695 3.10238 2.99317 -0.012815 0.008157 -0.016895 7.08996 12.94964 3.10521 0.011308 0.004388 0.016813 5.97977 0.51886 7.84866 -0.010805 -0.008846 -0.002223 4.57404 0.29253 7.17497 -0.000600 0.004331 0.006278 ----------------------------------------------------------------------------------- total drift: 0.000012 0.000005 -0.000194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2815693077 eV energy without entropy= -680.2815693077 energy(sigma->0) = -680.28156931 d Force = 0.9093376E-03[ 0.753E-03, 0.107E-02] d Energy = 0.9814792E-03-0.721E-04 d Force = 0.5588996E-01[ 0.631E-01, 0.486E-01] d Ewald = 0.5589142E-01-0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000981 1 .order -0.000909 -0.001066 -0.000753 (g-gl).g = 0.482E-02 g.g = 0.446E-02 gl.gl = 0.360E-02 g(Force) = 0.446E-02 g(Stress)= 0.000E+00 ortho =-0.444E-03 gamma = 1.33934 trial = 0.27585 opt step = 0.47270 (harmonic = 0.93901) maximal distance =0.00481082 next E = -680.281864 (d E = -0.00128) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7338933E-03 (-0.3268935E-01) number of electron 560.0000004 magnetization augmentation part 34.7294689 magnetization free energy = -0.670636650267E+03 energy without entropy= -0.670636650267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6777910E-03 (-0.7845204E-03) number of electron 560.0000004 magnetization augmentation part 34.7298858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 0.9091 free energy = -0.670637328058E+03 energy without entropy= -0.670637328058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4354383E-04 (-0.1906811E-04) number of electron 560.0000004 magnetization augmentation part 34.7296659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 1.0019 1.7580 free energy = -0.670637284514E+03 energy without entropy= -0.670637284514E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2909765E-05 (-0.1884408E-04) number of electron 560.0000004 magnetization augmentation part 34.7294450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 2.0004 0.9239 0.9239 free energy = -0.670637281604E+03 energy without entropy= -0.670637281604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1985311E-05 (-0.3652211E-05) number of electron 560.0000004 magnetization augmentation part 34.7294450 magnetization free energy = -0.670637279619E+03 energy without entropy= -0.670637279619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8735 2 -39.0869 3 -38.4877 4 -38.5406 5 -38.8735 6 -39.0869 7 -38.5406 8 -38.4877 9 -42.4497 10 -42.7351 11 -43.5134 12 -43.3446 13 -43.4601 14 -43.4601 15 -43.3446 16 -43.5134 17 -97.8291 18 -98.3786 19 -98.3881 20 -98.7914 21 -98.3786 22 -97.8291 23 -98.7914 24 -98.3881 25 -97.2134 26 -97.2542 27 -97.3338 28 -96.7923 29 -97.2134 30 -97.2542 31 -96.7923 32 -97.3338 33 -77.7190 34 -78.6060 35 -77.7490 36 -77.9803 37 -77.1425 38 -78.1135 39 -77.3700 40 -77.7428 41 -78.1796 42 -78.5091 43 -78.4749 44 -78.4168 45 -77.6297 46 -78.1642 47 -77.8031 48 -78.1325 49 -79.2583 50 -80.0320 51 -78.5077 52 -78.8507 53 -78.4002 54 -78.0708 55 -78.2460 56 -79.0581 57 -78.6780 58 -78.8003 59 -77.6739 60 -78.6060 61 -77.7190 62 -77.9803 63 -77.7490 64 -78.1135 65 -77.1425 66 -77.7428 67 -77.3700 68 -78.5091 69 -78.1796 70 -78.4168 71 -78.4749 72 -78.1642 73 -77.6297 74 -78.1325 75 -77.8031 76 -79.2583 77 -80.0320 78 -78.8507 79 -78.5077 80 -78.0708 81 -78.4002 82 -79.0581 83 -78.2460 84 -78.8003 85 -78.6780 86 -77.6739 87 -42.4490 88 -42.7666 89 -43.7154 90 -43.6537 91 -42.2504 92 -41.9374 93 -41.4780 94 -42.3622 95 -41.3408 96 -41.6142 97 -41.6716 98 -41.6856 99 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9.22721 0.40077 -0.004547 0.006050 0.002012 0.93640 1.63038 0.88236 -0.005407 -0.008780 0.005334 0.54295 13.25833 1.38516 0.000132 -0.003297 -0.002332 2.48719 1.55667 0.78434 -0.008300 -0.000295 -0.004154 2.08152 13.12566 1.39638 -0.012956 -0.004440 0.007273 8.27525 2.04622 3.43173 0.001061 -0.007960 -0.007170 7.39822 14.08362 4.11782 0.002823 -0.014156 -0.000563 7.22709 3.10304 2.99354 -0.010766 0.006161 -0.015041 7.08971 12.94952 3.10552 0.008081 0.003234 0.010037 5.97998 0.51971 7.84908 -0.011323 -0.008792 -0.002491 4.57408 0.29276 7.17556 0.003432 0.003146 0.007080 ----------------------------------------------------------------------------------- total drift: 0.000013 0.000004 -0.000195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2819732455 eV energy without entropy= -680.2819732454 energy(sigma->0) = -680.28197325 d Force = 0.4115379E-03[ 0.286E-03, 0.537E-03] d Energy = 0.4039377E-03 0.760E-05 d Force = 0.4873855E-01[ 0.524E-01, 0.451E-01] d Ewald = 0.4873940E-01-0.846E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3468402E-02 (-0.1309381E+00) number of electron 560.0000002 magnetization augmentation part 34.7286304 magnetization free energy = -0.670633813202E+03 energy without entropy= -0.670633813202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2713872E-02 (-0.3132192E-02) number of electron 560.0000002 magnetization augmentation part 34.7295204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9147 0.9147 free energy = -0.670636527074E+03 energy without entropy= -0.670636527074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1842471E-03 (-0.7749862E-04) number of electron 560.0000002 magnetization augmentation part 34.7289844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 1.0065 1.7236 free energy = -0.670636342827E+03 energy without entropy= -0.670636342827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2707408E-04 (-0.7288708E-04) number of electron 560.0000002 magnetization augmentation part 34.7285077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.9766 0.9252 0.9252 free energy = -0.670636315753E+03 energy without entropy= -0.670636315753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7993818E-05 (-0.1402089E-04) number of electron 560.0000002 magnetization augmentation part 34.7287439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.3594 1.0068 1.0068 0.8482 free energy = -0.670636307759E+03 energy without entropy= -0.670636307759E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2967274E-05 (-0.2938501E-05) number of electron 560.0000002 magnetization augmentation part 34.7287439 magnetization free energy = -0.670636310726E+03 energy without entropy= -0.670636310726E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -39.0849 3 -38.4904 4 -38.5401 5 -38.8740 6 -39.0849 7 -38.5401 8 -38.4904 9 -42.4498 10 -42.7397 11 -43.5150 12 -43.3429 13 -43.4569 14 -43.4569 15 -43.3429 16 -43.5150 17 -97.8286 18 -98.3768 19 -98.3910 20 -98.7903 21 -98.3768 22 -97.8286 23 -98.7903 24 -98.3910 25 -97.2117 26 -97.2561 27 -97.3335 28 -96.7909 29 -97.2117 30 -97.2561 31 -96.7909 32 -97.3335 33 -77.7252 34 -78.6111 35 -77.7479 36 -77.9760 37 -77.1430 38 -78.1137 39 -77.3650 40 -77.7361 41 -78.1750 42 -78.5073 43 -78.4750 44 -78.4128 45 -77.6318 46 -78.1713 47 -77.8101 48 -78.1302 49 -79.2551 50 -80.0321 51 -78.5070 52 -78.8517 53 -78.4021 54 -78.0692 55 -78.2539 56 -79.0578 57 -78.6788 58 -78.8031 59 -77.6741 60 -78.6111 61 -77.7252 62 -77.9760 63 -77.7479 64 -78.1137 65 -77.1430 66 -77.7361 67 -77.3650 68 -78.5073 69 -78.1750 70 -78.4128 71 -78.4750 72 -78.1713 73 -77.6318 74 -78.1302 75 -77.8101 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-45.81866 -100.82830 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04265 -10.62746 -8.25801 -0.81874 0.34881 0.68400 ------------------------------------------------------------------------------------- Total -1.21531 -0.20329 -2.90950 0.73348 -0.08076 -0.10346 in kB -0.54915 -0.09186 -1.31468 0.33143 -0.03649 -0.04675 external pressure = -0.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3545.75 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 9.601830000 16.055600000 23.000000000 0.104146814 0.062283565 0.043478261 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.48005 8.05148 3.91863 0.001588 0.008573 -0.002861 5.51091 8.49876 6.21891 -0.002128 -0.000241 -0.003801 5.58675 13.33954 6.24594 0.003028 -0.002013 0.000719 5.69273 2.59963 5.74765 -0.003491 -0.000617 0.001764 9.52338 -0.02368 6.04210 -0.001588 -0.008573 0.002861 2.89069 15.58464 3.74182 0.002128 0.000241 0.003801 2.70888 5.42817 4.21307 0.003491 0.000617 -0.001764 2.81485 10.74386 3.71478 -0.003028 0.002013 -0.000719 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.92280 4.00425 0.73152 -0.011059 0.005106 -0.009484 1.77001 13.03934 8.62301 -0.009043 0.011854 -0.019569 5.66246 0.32981 1.87594 -0.024737 -0.016220 0.007149 2.73914 7.69799 8.08478 0.024737 0.016220 -0.007149 6.63159 11.04406 1.33771 0.009043 -0.011854 0.019569 6.47880 4.02355 9.22921 0.011059 -0.005106 0.009484 8.48007 13.50215 8.00401 -0.008812 0.039733 0.004810 8.39284 2.62458 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----------------------------------------------------------------------------------- total drift: 0.000015 0.000001 -0.000202 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2820129463 eV energy without entropy= -680.2820129463 energy(sigma->0) = -680.28201295 d Force = 0.1345883E-04[-0.545E-03, 0.572E-03] d Energy = 0.3970083E-04-0.262E-04 d Force = 0.1195922E+00[ 0.134E+00, 0.105E+00] d Ewald = 0.1195916E+00 0.596E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2243592E-04 (-0.3112035E-01) number of electron 560.0000003 magnetization augmentation part 34.7293526 magnetization free energy = -0.670636330195E+03 energy without entropy= -0.670636330195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6325555E-03 (-0.7404462E-03) number of electron 560.0000003 magnetization augmentation part 34.7290523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.670636962751E+03 energy without entropy= -0.670636962750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4440248E-04 (-0.1787561E-04) number of electron 560.0000003 magnetization augmentation part 34.7291831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 1.0162 1.6761 free energy = -0.670636918348E+03 energy without entropy= -0.670636918348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4395872E-05 (-0.1692343E-04) number of electron 560.0000003 magnetization augmentation part 34.7293437 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 1.9827 0.9337 0.9337 free energy = -0.670636913952E+03 energy without entropy= -0.670636913952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1049419E-05 (-0.3054251E-05) number of electron 560.0000003 magnetization augmentation part 34.7293437 magnetization free energy = -0.670636912903E+03 energy without entropy= -0.670636912903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251737 Edisp (eV): -9.64521 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 104018.47000103347.31774************ -519.22147 239.19537 750.15895 Hartree113016.56319112625.92547************ -236.08723 44.53026 425.79383 E(xc) -2505.11897 -2507.39772 -2507.57551 -0.75647 0.26680 3.06964 Local ************************211369.57592 690.24072 -241.38583 -1070.72353 n-local -671.02481 -673.77113 -677.15107 -4.27012 6.37462 -2.42328 augment 150.39650 157.96252 166.02964 3.96931 -3.61795 -5.80272 Kinetic 10128.19292 10254.27552 10321.10897 67.69634 -45.76230 -100.85624 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.04344 -10.62716 -8.25810 -0.81735 0.34822 0.68477 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2821233526 eV energy without entropy= -680.2821233526 energy(sigma->0) = -680.28212335 d Force = 0.1289500E-03[-0.795E-05, 0.266E-03] d Energy = 0.1104063E-03 0.185E-04 d Force =-0.6203830E-01[-0.585E-01,-0.655E-01] d Ewald =-0.6203836E-01 0.637E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1295931E-02 (-0.9048612E-01) number of electron 560.0000001 magnetization augmentation part 34.7303457 magnetization free energy = -0.670635618021E+03 energy without entropy= -0.670635618021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1835957E-02 (-0.2129899E-02) number of electron 560.0000001 magnetization augmentation part 34.7301918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 free energy = -0.670637453978E+03 energy without entropy= -0.670637453978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1254492E-03 (-0.4953092E-04) number of electron 560.0000001 magnetization augmentation part 34.7301073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 1.0080 1.7372 free energy = -0.670637328529E+03 energy without entropy= -0.670637328529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2568710E-04 (-0.4922095E-04) number of electron 560.0000001 magnetization augmentation part 34.7300720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 2.0010 0.8997 0.8997 free energy = -0.670637302842E+03 energy without entropy= -0.670637302842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4223206E-05 (-0.8758395E-05) number of electron 560.0000001 magnetization augmentation part 34.7300720 magnetization free energy = -0.670637298619E+03 energy without entropy= -0.670637298619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8730 2 -39.0845 3 -38.4903 4 -38.5385 5 -38.8730 6 -39.0845 7 -38.5385 8 -38.4903 9 -42.4515 10 -42.7332 11 -43.5143 12 -43.3419 13 -43.4613 14 -43.4613 15 -43.3419 16 -43.5143 17 -97.8275 18 -98.3763 19 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0.007642 0.93557 1.62920 0.88552 -0.003173 -0.008167 0.002498 0.54373 13.26249 1.38733 0.003797 -0.002372 0.000757 2.48620 1.55547 0.78697 -0.003376 -0.003496 -0.003894 2.08198 13.12461 1.39912 -0.011983 -0.006554 0.008034 8.27437 2.04561 3.43147 -0.000988 -0.000234 -0.002598 7.39757 14.08251 4.11874 -0.003150 0.016345 0.001997 7.22733 3.10481 2.99434 0.008645 -0.003583 0.009196 7.08914 12.94924 3.10638 -0.001991 -0.000548 -0.010353 5.98037 0.52179 7.85016 -0.004672 0.000303 0.003413 4.57431 0.29338 7.17721 0.012976 -0.000326 0.008668 ----------------------------------------------------------------------------------- total drift: 0.000015 0.000001 -0.000201 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2831545228 eV energy without entropy= -680.2831545228 energy(sigma->0) = -680.28315452 d Force = 0.1032159E-02[ 0.607E-03, 0.146E-02] d Energy = 0.1031170E-02 0.988E-06 d Force =-0.1542736E+01[-0.153E+01,-0.155E+01] d Ewald =-0.1542735E+01-0.623E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001031 1 .order -0.001032 -0.001458 -0.000607 (g-gl).g = 0.480E-02 g.g = 0.501E-02 gl.gl = 0.446E-02 g(Force) = 0.501E-02 g(Stress)= 0.000E+00 ortho = 0.414E-04 gamma = 1.07684 trial = 0.28849 opt step = 0.49412 (harmonic = 0.49412) maximal distance =0.00551933 next E = -680.283372 (d E = -0.00125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1137764E-02 (-0.4588195E-01) number of electron 560.0000000 magnetization augmentation part 34.7309034 magnetization free energy = -0.670636165078E+03 energy without entropy= -0.670636165078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9493502E-03 (-0.1099187E-02) number of electron 560.0000000 magnetization augmentation part 34.7308069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9167 0.9167 free energy = -0.670637114428E+03 energy without entropy= -0.670637114428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6575942E-04 (-0.2470765E-04) number of electron 560.0000000 magnetization augmentation part 34.7307638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 0.9903 1.7847 free energy = -0.670637048669E+03 energy without entropy= -0.670637048669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7086885E-05 (-0.2493099E-04) number of electron 560.0000000 magnetization augmentation part 34.7307524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2918 2.0049 0.9353 0.9353 free energy = -0.670637041582E+03 energy without entropy= -0.670637041582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2404464E-05 (-0.4617823E-05) number of electron 560.0000000 magnetization augmentation part 34.7307524 magnetization free energy = -0.670637039177E+03 energy without entropy= -0.670637039177E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8722 2 -39.0833 3 -38.4909 4 -38.5368 5 -38.8722 6 -39.0833 7 -38.5368 8 -38.4909 9 -42.4528 10 -42.7292 11 -43.5144 12 -43.3401 13 -43.4638 14 -43.4638 15 -43.3401 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0.014693 -0.007589 0.008943 0.93518 1.62866 0.88691 -0.000829 -0.007505 0.000904 0.54406 13.26427 1.38825 0.008366 -0.000021 0.003810 2.48573 1.55496 0.78808 0.001015 -0.006041 -0.002647 2.08211 13.12414 1.40034 -0.009325 -0.008451 0.007746 8.27400 2.04531 3.43133 -0.002540 0.004802 0.000683 7.39729 14.08202 4.11914 -0.005917 0.030039 0.003170 7.22741 3.10560 2.99463 0.021073 -0.009083 0.025245 7.08891 12.94913 3.10677 -0.006877 -0.002473 -0.019908 5.98049 0.52266 7.85061 0.000514 0.006668 0.007777 4.57443 0.29366 7.17795 0.016626 -0.001801 0.009202 ----------------------------------------------------------------------------------- total drift: 0.000016 -0.000001 -0.000206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2833529118 eV energy without entropy= -680.2833529118 energy(sigma->0) = -680.28335291 d Force = 0.2070764E-03[-0.183E-04, 0.432E-03] d Energy = 0.1983891E-03 0.869E-05 d Force =-0.1087694E+01[-0.108E+01,-0.109E+01] d Ewald =-0.1087693E+01-0.137E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1042941E-02 (-0.6457894E-01) number of electron 559.9999998 magnetization augmentation part 34.7322619 magnetization free energy = -0.670635998641E+03 energy without entropy= -0.670635998641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1358863E-02 (-0.1535490E-02) number of electron 559.9999998 magnetization augmentation part 34.7319434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 0.9037 free energy = -0.670637357504E+03 energy without entropy= -0.670637357504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7357526E-04 (-0.3468590E-04) number of electron 559.9999998 magnetization augmentation part 34.7318941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3990 1.0818 1.7162 free energy = -0.670637283929E+03 energy without entropy= -0.670637283929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8263232E-05 (-0.3478304E-04) number of electron 559.9999998 magnetization augmentation part 34.7319592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 1.9360 0.9379 0.9379 free energy = -0.670637275665E+03 energy without entropy= -0.670637275665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3980334E-05 (-0.6533713E-05) number of electron 559.9999998 magnetization augmentation part 34.7319592 magnetization free energy = -0.670637271685E+03 energy without entropy= -0.670637271685E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8718 2 -39.0819 3 -38.4910 4 -38.5363 5 -38.8718 6 -39.0819 7 -38.5363 8 -38.4910 9 -42.4512 10 -42.7277 11 -43.5142 12 -43.3419 13 -43.4644 14 -43.4644 15 -43.3419 16 -43.5142 17 -97.8261 18 -98.3758 19 -98.3876 20 -98.7903 21 -98.3758 22 -97.8261 23 -98.7903 24 -98.3876 25 -97.2123 26 -97.2514 27 -97.3323 28 -96.7856 29 -97.2123 30 -97.2514 31 -96.7856 32 -97.3323 33 -77.7175 34 -78.5983 35 -77.7380 36 -77.9882 37 -77.1400 38 -78.1154 39 -77.3716 40 -77.7383 41 -78.1850 42 -78.5136 43 -78.4787 44 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----------------------------------------------------------------------------------------------- 0.170E-04 -.114E-05 -.226E-03 0.739E-12 -.327E-12 0.237E-11 0.178E-13 0.777E-13 -.178E-13 -.129E-06 0.790E-07 0.227E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.48220 8.05300 3.91813 0.001235 0.004741 -0.003190 5.51098 8.50007 6.21758 -0.000129 -0.001034 -0.004896 5.58586 13.33951 6.24892 0.003235 -0.002656 0.000817 5.69257 2.59889 5.74785 -0.000204 0.000004 0.003536 9.52123 -0.02520 6.04260 -0.001235 -0.004741 0.003190 2.89063 15.58333 3.74315 0.000129 0.001034 0.004896 2.70903 5.42891 4.21288 0.000204 -0.000004 -0.003536 2.81574 10.74389 3.71181 -0.003235 0.002656 -0.000817 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.92169 4.00220 0.73073 0.000477 0.001406 -0.003857 1.76920 13.03888 8.62477 -0.004984 0.005562 -0.021852 5.66159 0.32963 1.87652 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0.003450 0.000018 -0.003907 3.82676 7.73384 2.78175 -0.002766 -0.004216 -0.005032 8.13596 15.78592 1.44842 0.038829 -0.006233 0.024758 7.16056 14.57994 1.05164 0.007561 -0.013859 0.007656 6.18047 1.94279 10.68287 -0.011119 0.028697 0.006911 4.85842 2.75985 10.76286 0.014800 0.007700 -0.001814 1.68097 2.54443 5.00592 0.009155 -0.002754 0.000253 1.57377 13.43203 4.92797 -0.004502 -0.002974 -0.000309 0.86450 2.30605 3.66386 -0.001394 0.004257 0.003732 1.09271 13.45031 3.32911 0.002059 0.006864 0.017923 5.69024 6.87892 1.49695 0.006676 0.004992 -0.003610 6.31714 8.59690 0.25918 0.007119 -0.013169 0.004819 6.85571 6.56443 0.56873 0.009784 0.003982 0.003595 7.74416 9.23043 0.39684 -0.000614 -0.002959 0.004021 0.93472 1.62789 0.88856 -0.001913 -0.008510 0.001926 0.54458 13.26637 1.38940 0.008853 0.001030 0.005629 2.48520 1.55425 0.78936 0.004485 -0.007823 -0.000921 2.08212 13.12346 1.40190 -0.005986 -0.009485 0.008002 8.27351 2.04505 3.43118 -0.003885 0.008424 0.002342 7.39687 14.08192 4.11966 -0.002508 0.007978 0.000739 7.22783 3.10638 2.99538 0.009718 -0.004590 0.009045 7.08853 12.94896 3.10690 0.000890 -0.001123 -0.004996 5.98064 0.52379 7.85127 -0.003450 -0.000018 0.003907 4.57484 0.29396 7.17898 0.002766 0.004216 0.005032 ----------------------------------------------------------------------------------- total drift: 0.000017 -0.000001 -0.000223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2842354960 eV energy without entropy= -680.2842354960 energy(sigma->0) = -680.28423550 d Force = 0.8872379E-03[ 0.650E-03, 0.112E-02] d Energy = 0.8825841E-03 0.465E-05 d Force =-0.1028255E+01[-0.102E+01,-0.104E+01] d Ewald =-0.1028256E+01 0.719E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000883 1 .order -0.000887 -0.001124 -0.000650 (g-gl).g = 0.368E-02 g.g = 0.348E-02 gl.gl = 0.501E-02 g(Force) = 0.348E-02 g(Stress)= 0.000E+00 ortho =-0.889E-04 gamma = 0.73488 trial = 0.32961 opt step = 0.78159 (harmonic = 0.78159) maximal distance =0.00668798 next E = -680.284686 (d E = -0.00133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2846743E-02 (-0.1213655E+00) number of electron 559.9999996 magnetization augmentation part 34.7339488 magnetization free energy = -0.670634428923E+03 energy without entropy= -0.670634428923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2557650E-02 (-0.2886254E-02) number of electron 559.9999996 magnetization augmentation part 34.7335469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 0.9033 free energy = -0.670636986572E+03 energy without entropy= -0.670636986572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1402645E-03 (-0.6509857E-04) number of electron 559.9999996 magnetization augmentation part 34.7334393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 1.0846 1.7061 free energy = -0.670636846308E+03 energy without entropy= -0.670636846308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1926417E-04 (-0.6490986E-04) number of electron 559.9999996 magnetization augmentation part 34.7335087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.9298 0.9418 0.9418 free energy = -0.670636827044E+03 energy without entropy= -0.670636827044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.7879593E-05 (-0.1237528E-04) number of electron 559.9999996 magnetization augmentation part 34.7334966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 2.4739 1.0337 1.0337 0.8222 free energy = -0.670636819164E+03 energy without entropy= -0.670636819164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3010944E-05 (-0.2765307E-05) number of electron 559.9999996 magnetization augmentation part 34.7334966 magnetization free energy = -0.670636822175E+03 energy without entropy= -0.670636822175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8717 2 -39.0799 3 -38.4912 4 -38.5364 5 -38.8717 6 -39.0799 7 -38.5364 8 -38.4912 9 -42.4486 10 -42.7263 11 -43.5140 12 -43.3451 13 -43.4650 14 -43.4650 15 -43.3451 16 -43.5140 17 -97.8255 18 -98.3770 19 -98.3854 20 -98.7898 21 -98.3770 22 -97.8255 23 -98.7898 24 -98.3854 25 -97.2131 26 -97.2490 27 -97.3330 28 -96.7844 29 -97.2131 30 -97.2490 31 -96.7844 32 -97.3330 33 -77.7123 34 -78.5954 35 -77.7446 36 -77.9929 37 -77.1351 38 -78.1180 39 -77.3745 40 -77.7387 41 -78.1838 42 -78.5125 43 -78.4833 44 -78.4143 45 -77.6275 46 -78.1453 47 -77.7962 48 -78.1337 49 -79.2611 50 -80.0312 51 -78.5127 52 -78.8462 53 -78.4004 54 -78.0688 55 -78.2573 56 -79.0587 57 -78.6792 58 -78.8016 59 -77.6796 60 -78.5954 61 -77.7123 62 -77.9929 63 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-0.000555 ----------------------------------------------------------------------------------- total drift: 0.000018 -0.000001 -0.000252 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2846729596 eV energy without entropy= -680.2846729596 energy(sigma->0) = -680.28467296 d Force = 0.4023103E-03[-0.869E-04, 0.892E-03] d Energy = 0.4374636E-03-0.352E-04 d Force =-0.1387891E+01[-0.138E+01,-0.140E+01] d Ewald =-0.1387891E+01-0.108E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8344576E-03 (-0.4290091E-01) number of electron 559.9999995 magnetization augmentation part 34.7336408 magnetization free energy = -0.670635984707E+03 energy without entropy= -0.670635984707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9011337E-03 (-0.1003928E-02) number of electron 559.9999995 magnetization augmentation part 34.7338097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9285 0.9285 free energy = -0.670636885840E+03 energy without entropy= -0.670636885840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5165775E-04 (-0.2044885E-04) number of electron 559.9999995 magnetization augmentation part 34.7336454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 1.0919 1.6750 free energy = -0.670636834183E+03 energy without entropy= -0.670636834183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6851049E-05 (-0.1799619E-04) number of electron 559.9999995 magnetization augmentation part 34.7335444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.8026 0.9938 0.9938 free energy = -0.670636827332E+03 energy without entropy= -0.670636827332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6711271E-06 (-0.3445029E-05) number of electron 559.9999995 magnetization augmentation part 34.7335444 magnetization free energy = -0.670636826660E+03 energy without entropy= -0.670636826660E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2854714100 eV energy without entropy= -680.2854714099 energy(sigma->0) = -680.28547141 d Force = 0.7812035E-03[ 0.665E-03, 0.897E-03] d Energy = 0.7984504E-03-0.172E-04 d Force =-0.8009372E-01[-0.752E-01,-0.850E-01] d Ewald =-0.8009365E-01-0.668E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000798 1 .order -0.000781 -0.000897 -0.000665 (g-gl).g = 0.534E-02 g.g = 0.555E-02 gl.gl = 0.348E-02 g(Force) = 0.555E-02 g(Stress)= 0.000E+00 ortho =-0.192E-03 gamma = 1.53554 trial = 0.17093 opt step = 0.66008 (harmonic = 0.66008) maximal distance =0.00895042 next E = -680.286406 (d E = -0.00173) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8456408E-02 (-0.3501509E+00) number of electron 559.9999992 magnetization augmentation part 34.7340861 magnetization free energy = -0.670628370924E+03 energy without entropy= -0.670628370924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7339837E-02 (-0.8173461E-02) number of electron 559.9999992 magnetization augmentation part 34.7348037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 0.9290 free energy = -0.670635710761E+03 energy without entropy= -0.670635710761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4282843E-03 (-0.1756769E-03) number of electron 559.9999992 magnetization augmentation part 34.7340844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 1.0968 1.6517 free energy = -0.670635282476E+03 energy without entropy= -0.670635282476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9510574E-04 (-0.1578539E-03) number of electron 559.9999992 magnetization augmentation part 34.7336243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 1.7960 0.9506 0.9506 free energy = -0.670635187371E+03 energy without entropy= -0.670635187371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1585414E-04 (-0.2989644E-04) number of electron 559.9999992 magnetization augmentation part 34.7337932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.3395 1.0248 1.0248 0.8323 free energy = -0.670635171516E+03 energy without entropy= -0.670635171516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4955451E-05 (-0.6772666E-05) number of electron 559.9999992 magnetization augmentation part 34.7337932 magnetization free energy = -0.670635176472E+03 energy without entropy= -0.670635176472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8763 2 -39.0800 3 -38.5015 4 -38.5364 5 -38.8763 6 -39.0800 7 -38.5364 8 -38.5015 9 -42.4488 10 -42.7349 11 -43.5084 12 -43.3484 13 -43.4560 14 -43.4560 15 -43.3484 16 -43.5084 17 -97.8295 18 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0.00000 325 4.0749 0.00000 326 4.1333 0.00000 327 4.1514 0.00000 328 4.1535 0.00000 329 4.1695 0.00000 330 4.2346 0.00000 331 4.2459 0.00000 332 4.2702 0.00000 333 4.2910 0.00000 334 4.2953 0.00000 335 4.3383 0.00000 336 4.3835 0.00000 337 4.3837 0.00000 338 4.4095 0.00000 339 4.4112 0.00000 340 4.4878 0.00000 341 4.4913 0.00000 342 4.5181 0.00000 343 4.5506 0.00000 344 4.5555 0.00000 345 4.6134 0.00000 346 4.6211 0.00000 347 4.6309 0.00000 348 4.6647 0.00000 349 4.6678 0.00000 350 4.6863 0.00000 351 4.7094 0.00000 352 4.7218 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8088 2.00000 2 -31.8088 2.00000 3 -31.5956 2.00000 4 -31.5956 2.00000 5 -31.2740 2.00000 6 -31.2709 2.00000 7 -31.2227 2.00000 8 -31.2214 2.00000 9 -27.1946 2.00000 10 -27.1944 2.00000 11 -26.7856 2.00000 12 -26.7855 2.00000 13 -26.7569 2.00000 14 -26.7553 2.00000 15 -26.2468 2.00000 16 -26.2450 2.00000 17 -24.7087 2.00000 18 -24.7087 2.00000 19 -23.8419 2.00000 20 -23.8418 2.00000 21 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0.93252 1.62419 0.89600 -0.008451 -0.009458 0.006429 0.54720 13.27576 1.39477 -0.019698 -0.007234 -0.000173 2.48313 1.55078 0.79506 -0.003348 -0.002474 -0.003495 2.08213 13.12008 1.40911 -0.002171 -0.003912 0.011623 8.27119 2.04427 3.43065 0.007527 -0.007518 -0.003931 7.39507 14.08079 4.12189 0.002698 -0.030353 -0.003222 7.22951 3.10989 2.99828 -0.019574 0.003628 -0.033388 7.08721 12.94821 3.10800 0.016448 0.002050 0.026470 5.98104 0.52853 7.85416 0.004389 -0.002812 0.006704 4.57615 0.29568 7.18350 0.002159 -0.002251 0.000445 ----------------------------------------------------------------------------------- total drift: 0.000014 -0.000001 -0.000320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2860875617 eV energy without entropy= -680.2860875616 energy(sigma->0) = -680.28608756 d Force = 0.5311054E-03[-0.841E-03, 0.190E-02] d Energy = 0.6161517E-03-0.850E-04 d Force =-0.1748749E+00[-0.135E+00,-0.215E+00] d Ewald =-0.1748765E+00 0.153E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1468896E-03 (-0.3276654E-01) number of electron 559.9999993 magnetization augmentation part 34.7337928 magnetization free energy = -0.670635318406E+03 energy without entropy= -0.670635318406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6770240E-03 (-0.7579974E-03) number of electron 559.9999993 magnetization augmentation part 34.7337238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9205 0.9205 free energy = -0.670635995430E+03 energy without entropy= -0.670635995430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3753434E-04 (-0.1607894E-04) number of electron 559.9999993 magnetization augmentation part 34.7337702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 1.1172 1.6094 free energy = -0.670635957896E+03 energy without entropy= -0.670635957896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2609231E-06 (-0.1443423E-04) number of electron 559.9999993 magnetization augmentation part 34.7338210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 1.7819 0.9781 0.9781 free energy = -0.670635957635E+03 energy without entropy= -0.670635957635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9508876E-06 (-0.2573059E-05) number of electron 559.9999993 magnetization augmentation part 34.7338210 magnetization free energy = -0.670635958586E+03 energy without entropy= -0.670635958586E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8763 2 -39.0803 3 -38.5009 4 -38.5368 5 -38.8763 6 -39.0803 7 -38.5368 8 -38.5009 9 -42.4499 10 -42.7338 11 -43.5096 12 -43.3479 13 -43.4576 14 -43.4576 15 -43.3479 16 -43.5096 17 -97.8293 18 -98.3782 19 -98.3882 20 -98.7866 21 -98.3782 22 -97.8293 23 -98.7866 24 -98.3882 25 -97.2140 26 -97.2507 27 -97.3392 28 -96.7847 29 -97.2140 30 -97.2507 31 -96.7847 32 -97.3392 33 -77.7211 34 -78.6021 35 -77.7523 36 -77.9795 37 -77.1458 38 -78.1141 39 -77.3670 40 -77.7414 41 -78.1785 42 -78.5050 43 -78.4848 44 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289 2.6463 0.00000 290 2.7290 0.00000 291 2.7574 0.00000 292 2.7588 0.00000 293 2.8141 0.00000 294 2.8932 0.00000 295 2.9297 0.00000 296 3.0559 0.00000 297 3.0745 0.00000 298 3.0907 0.00000 299 3.1519 0.00000 300 3.2150 0.00000 301 3.2171 0.00000 302 3.2677 0.00000 303 3.2769 0.00000 304 3.3215 0.00000 305 3.3399 0.00000 306 3.3724 0.00000 307 3.4582 0.00000 308 3.4808 0.00000 309 3.5087 0.00000 310 3.5503 0.00000 311 3.5719 0.00000 312 3.5739 0.00000 313 3.6161 0.00000 314 3.6407 0.00000 315 3.7181 0.00000 316 3.7320 0.00000 317 3.8003 0.00000 318 3.8555 0.00000 319 3.8773 0.00000 320 3.9630 0.00000 321 3.9708 0.00000 322 3.9848 0.00000 323 4.0057 0.00000 324 4.0312 0.00000 325 4.0782 0.00000 326 4.1338 0.00000 327 4.1551 0.00000 328 4.1562 0.00000 329 4.1705 0.00000 330 4.2357 0.00000 331 4.2472 0.00000 332 4.2719 0.00000 333 4.2921 0.00000 334 4.2984 0.00000 335 4.3407 0.00000 336 4.3867 0.00000 337 4.3908 0.00000 338 4.4082 0.00000 339 4.4149 0.00000 340 4.4911 0.00000 341 4.4920 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10.67717 5.65085 0.034118 -0.001602 -0.037787 7.31128 5.02676 5.62682 -0.004574 -0.030052 -0.021609 1.59166 14.60937 9.83561 -0.006808 0.027949 0.004823 2.44014 1.05678 9.41038 -0.013029 0.001410 -0.009028 7.04998 10.39383 8.19706 -0.014397 -0.006703 0.007020 6.70527 6.01789 9.56003 -0.004916 -0.000596 -0.006673 0.85922 10.96428 5.99205 0.016716 -0.030190 0.016753 0.59148 5.16466 6.20854 -0.011464 0.001446 -0.028377 2.96918 8.16331 2.57471 -0.001198 0.001024 -0.004470 3.85800 3.71052 1.17681 -0.000997 0.000608 0.001721 3.79360 12.46968 1.10191 -0.041236 -0.025014 -0.017917 -0.01358 3.99100 1.44611 -0.003083 0.019317 0.012668 8.53121 11.61634 1.41744 -0.022075 0.029360 -0.016011 1.46042 5.81591 1.69984 -0.011761 -0.002264 0.013897 1.25856 10.87501 1.45801 0.026327 0.017710 -0.014113 8.65774 6.28000 1.32376 0.006308 -0.004000 0.003891 9.03774 9.23809 1.56536 -0.006930 0.012905 -0.004272 3.84025 1.39110 1.97140 0.005760 0.020263 -0.002760 4.52714 14.77614 1.49561 0.003362 0.016562 -0.007551 5.92722 2.46887 1.73425 -0.016788 -0.003883 0.004913 6.11193 12.94574 1.63133 0.057743 -0.011774 0.001280 9.40717 5.41893 3.46297 0.007871 -0.008291 0.006470 9.48078 10.68070 3.46277 0.000047 0.004823 -0.005805 4.38864 3.25281 3.49510 0.001971 -0.002176 -0.022569 4.36258 13.21935 3.35593 -0.010900 -0.011768 0.053946 7.27807 15.55149 0.99860 0.027106 0.012806 0.007533 5.82751 2.85325 10.81188 -0.004879 0.033260 0.009375 1.09032 3.00104 4.33390 0.004574 0.030052 0.021609 0.80710 13.40623 4.30987 -0.034118 0.001602 0.037787 5.96146 6.97102 0.55034 0.013029 -0.001410 0.009028 6.80994 9.47403 0.12511 0.006808 -0.027949 -0.004823 1.69633 2.00991 0.40070 0.004916 0.000596 0.006673 1.35162 13.68957 1.76366 0.014397 0.006703 -0.007020 7.81012 2.86314 3.75219 0.011464 -0.001446 0.028377 7.54238 13.11912 3.96868 -0.016716 0.030190 -0.016753 5.43242 15.92009 7.38602 0.001198 -0.001024 0.004470 0.26754 8.30365 8.51084 0.024536 0.011900 0.005816 1.24725 9.50808 8.90336 -0.003393 0.007900 -0.002177 2.22794 6.07831 22.27310 -0.007385 0.020026 -0.001588 3.54707 5.25716 22.20146 -0.000128 -0.005125 0.000236 6.83134 10.65108 5.02479 -0.018529 -0.001750 -0.012509 6.72039 5.48255 4.95458 -0.007570 0.004412 0.003106 7.30832 10.63209 6.62285 -0.014293 -0.009560 0.030468 7.53741 5.72149 6.29573 0.008263 0.023706 0.023117 2.08206 15.48437 9.70404 -0.024477 -0.022366 0.005515 2.70878 1.14391 8.46440 0.003641 -0.007277 -0.005224 0.65532 14.85004 9.56738 0.021569 -0.009215 0.005156 1.54277 1.46068 9.38904 -0.004062 -0.011496 0.007120 7.85483 10.80912 8.56682 0.013305 0.005015 -0.001672 7.46873 6.40301 9.06590 0.007259 0.009511 -0.005695 6.31947 10.96277 8.55277 0.001899 0.005467 -0.011076 5.91816 6.47645 9.16656 0.000269 0.004433 0.002149 1.00625 10.00239 5.83918 -0.002449 0.028297 0.003111 0.13003 5.98344 6.53000 -0.004549 0.002752 0.002056 1.31421 11.13507 6.85293 -0.015226 -0.001772 -0.023757 1.17234 4.91846 6.96287 0.016641 -0.003162 0.028970 2.42060 7.49999 2.10701 -0.001413 0.004030 -0.004921 3.82562 7.73242 2.77793 0.002326 -0.001405 -0.000207 8.13406 15.77975 1.44989 -0.024536 -0.011900 -0.005816 7.15435 14.57532 1.05737 0.003393 -0.007900 0.002177 6.17366 1.94949 10.68763 0.007385 -0.020026 0.001588 4.85453 2.77064 10.75927 0.000128 0.005125 -0.000236 1.68121 2.54525 5.00615 0.007570 -0.004412 -0.003106 1.57026 13.43232 4.93593 0.018529 0.001750 0.012509 0.86419 2.30631 3.66500 -0.008263 -0.023706 -0.023117 1.09328 13.45131 3.33788 0.014293 0.009560 -0.030468 5.69282 6.88389 1.49633 -0.003641 0.007277 0.005224 6.31954 8.59903 0.25669 0.024477 0.022366 -0.005515 6.85883 6.56712 0.57168 0.004062 0.011496 -0.007120 7.74628 9.23336 0.39334 -0.021569 0.009215 -0.005156 0.93287 1.62479 0.89483 -0.007259 -0.009511 0.005695 0.54677 13.27428 1.39391 -0.013305 -0.005015 0.001672 2.48344 1.55135 0.79416 -0.000269 -0.004433 -0.002149 2.08213 13.12063 1.40796 -0.001899 -0.005467 0.011076 8.27157 2.04436 3.43072 0.004549 -0.002752 -0.002056 7.39535 14.08101 4.12155 0.002449 -0.028297 -0.003111 7.22926 3.10934 2.99785 -0.016641 0.003162 -0.028970 7.08739 12.94833 3.10779 0.015226 0.001772 0.023757 5.98100 0.52781 7.85371 0.001413 -0.004030 0.004921 4.57598 0.29538 7.18279 -0.002326 0.001405 0.000207 ----------------------------------------------------------------------------------- total drift: 0.000015 -0.000001 -0.000310 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2861761232 eV energy without entropy= -680.2861761232 energy(sigma->0) = -680.28617612 d Force = 0.1072517E-03[-0.431E-04, 0.258E-03] d Energy = 0.8856154E-04 0.187E-04 d Force = 0.4503196E-01[ 0.488E-01, 0.413E-01] d Ewald = 0.4503188E-01 0.786E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1011208E-02 (-0.5119464E-01) number of electron 559.9999991 magnetization augmentation part 34.7321451 magnetization free energy = -0.670634946427E+03 energy without entropy= -0.670634946427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1036543E-02 (-0.1176652E-02) number of electron 559.9999991 magnetization augmentation part 34.7329852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8318 0.8318 free energy = -0.670635982970E+03 energy without entropy= -0.670635982970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6388050E-04 (-0.2596738E-04) number of electron 559.9999991 magnetization augmentation part 34.7326598 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 1.0128 1.8906 free energy = -0.670635919089E+03 energy without entropy= -0.670635919089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1574125E-04 (-0.3405981E-04) number of electron 559.9999991 magnetization augmentation part 34.7320750 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 2.1460 0.8256 0.8256 free energy = -0.670635903348E+03 energy without entropy= -0.670635903348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2742374E-05 (-0.6067025E-05) number of electron 559.9999991 magnetization augmentation part 34.7320750 magnetization free energy = -0.670635900606E+03 energy without entropy= -0.670635900606E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8776 2 -39.0814 3 -38.5023 4 -38.5360 5 -38.8776 6 -39.0814 7 -38.5360 8 -38.5023 9 -42.4511 10 -42.7314 11 -43.5080 12 -43.3469 13 -43.4578 14 -43.4578 15 -43.3469 16 -43.5080 17 -97.8311 18 -98.3776 19 -98.3920 20 -98.7849 21 -98.3776 22 -97.8311 23 -98.7849 24 -98.3920 25 -97.2138 26 -97.2517 27 -97.3412 28 -96.7842 29 -97.2138 30 -97.2517 31 -96.7842 32 -97.3412 33 -77.7240 34 -78.5997 35 -77.7461 36 -77.9772 37 -77.1441 38 -78.1124 39 -77.3717 40 -77.7426 41 -78.1856 42 -78.5051 43 -78.4842 44 -78.4077 45 -77.6383 46 -78.1628 47 -77.8059 48 -78.1261 49 -79.2484 50 -80.0325 51 -78.5228 52 -78.8453 53 -78.3925 54 -78.0712 55 -78.2709 56 -79.0557 57 -78.6840 58 -78.8073 59 -77.6883 60 -78.5997 61 -77.7240 62 -77.9772 63 -77.7461 64 -78.1124 65 -77.1441 66 -77.7426 67 -77.3717 68 -78.5051 69 -78.1856 70 -78.4077 71 -78.4842 72 -78.1628 73 -77.6383 74 -78.1260 75 -77.8059 76 -79.2484 77 -80.0325 78 -78.8453 79 -78.5228 80 -78.0712 81 -78.3925 82 -79.0557 83 -78.2709 84 -78.8073 85 -78.6840 86 -77.6883 87 -42.4609 88 -42.7474 89 -43.7167 90 -43.6505 91 -42.2643 92 -41.9322 93 -41.5069 94 -42.3586 95 -41.3306 96 -41.6199 97 -41.6668 98 -41.6779 99 -42.0910 100 -42.4537 101 -41.5284 102 -42.3944 103 -42.3280 104 -42.1729 105 -42.1264 106 -42.3357 107 -41.5464 108 -41.5854 109 -42.4609 110 -42.7475 111 -43.7167 112 -43.6505 113 -41.9322 114 -42.2643 115 -42.3586 116 -41.5070 117 -41.6199 118 -41.3306 119 -41.6779 120 -41.6668 121 -42.4537 122 -42.0910 123 -42.3944 124 -41.5284 125 -42.1729 126 -42.3280 127 -42.3357 128 -42.1264 129 -41.5464 130 -41.5854 E-fermi : -3.4610 XC(G=0): -4.1583 alpha+bet : -3.3226 Fermi energy: -3.4609916285 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -22.4578 2.00000 53 -22.4114 2.00000 54 -22.4112 2.00000 55 -22.2185 2.00000 56 -22.2179 2.00000 57 -22.1081 2.00000 58 -22.1073 2.00000 59 -22.0357 2.00000 60 -22.0331 2.00000 61 -21.9702 2.00000 62 -21.9683 2.00000 63 -17.0501 2.00000 64 -17.0497 2.00000 65 -16.8957 2.00000 66 -16.8929 2.00000 67 -16.8423 2.00000 68 -16.8422 2.00000 69 -16.4369 2.00000 70 -16.4356 2.00000 71 -15.3888 2.00000 72 -15.3870 2.00000 73 -15.3064 2.00000 74 -15.3059 2.00000 75 -15.2608 2.00000 76 -15.2602 2.00000 77 -15.1246 2.00000 78 -15.1242 2.00000 79 -15.0833 2.00000 80 -15.0829 2.00000 81 -15.0706 2.00000 82 -15.0702 2.00000 83 -14.8568 2.00000 84 -14.8317 2.00000 85 -14.8060 2.00000 86 -14.7976 2.00000 87 -14.7763 2.00000 88 -14.7589 2.00000 89 -14.7535 2.00000 90 -14.7468 2.00000 91 -14.7431 2.00000 92 -14.7365 2.00000 93 -14.7082 2.00000 94 -14.6855 2.00000 95 -12.9259 2.00000 96 -12.9187 2.00000 97 -12.6928 2.00000 98 -12.6782 2.00000 99 -12.5305 2.00000 100 -12.5107 2.00000 101 -12.3355 2.00000 102 -12.3252 2.00000 103 -12.0011 2.00000 104 -11.9857 2.00000 105 -11.7161 2.00000 106 -11.7058 2.00000 107 -11.5064 2.00000 108 -11.4873 2.00000 109 -11.4719 2.00000 110 -11.4130 2.00000 111 -11.4069 2.00000 112 -11.3506 2.00000 113 -11.2217 2.00000 114 -11.1496 2.00000 115 -11.1273 2.00000 116 -10.9991 2.00000 117 -10.7721 2.00000 118 -10.7613 2.00000 119 -10.7213 2.00000 120 -10.7066 2.00000 121 -10.6020 2.00000 122 -10.6016 2.00000 123 -10.5203 2.00000 124 -10.4793 2.00000 125 -10.3738 2.00000 126 -10.3670 2.00000 127 -10.3551 2.00000 128 -10.3325 2.00000 129 -10.2330 2.00000 130 -10.2274 2.00000 131 -10.0749 2.00000 132 -9.9508 2.00000 133 -9.9301 2.00000 134 -9.9219 2.00000 135 -9.9074 2.00000 136 -9.8652 2.00000 137 -9.8501 2.00000 138 -9.7852 2.00000 139 -9.7469 2.00000 140 -9.6202 2.00000 141 -9.4805 2.00000 142 -9.4580 2.00000 143 -9.3694 2.00000 144 -9.3689 2.00000 145 -9.2985 2.00000 146 -9.2926 2.00000 147 -9.2842 2.00000 148 -9.2822 2.00000 149 -8.9847 2.00000 150 -8.8682 2.00000 151 -8.8225 2.00000 152 -8.7571 2.00000 153 -8.7550 2.00000 154 -8.6409 2.00000 155 -8.6308 2.00000 156 -8.5911 2.00000 157 -8.5844 2.00000 158 -8.5137 2.00000 159 -8.3335 2.00000 160 -8.2249 2.00000 161 -8.1845 2.00000 162 -8.1743 2.00000 163 -8.1711 2.00000 164 -8.0787 2.00000 165 -7.8659 2.00000 166 -7.8576 2.00000 167 -7.5587 2.00000 168 -7.5392 2.00000 169 -7.3671 2.00000 170 -7.3571 2.00000 171 -7.2725 2.00000 172 -7.2376 2.00000 173 -7.1786 2.00000 174 -7.1752 2.00000 175 -7.1095 2.00000 176 -7.0994 2.00000 177 -7.0480 2.00000 178 -7.0195 2.00000 179 -7.0141 2.00000 180 -6.8844 2.00000 181 -6.8758 2.00000 182 -6.8295 2.00000 183 -6.8164 2.00000 184 -6.7978 2.00000 185 -6.7717 2.00000 186 -6.7346 2.00000 187 -6.7162 2.00000 188 -6.7082 2.00000 189 -6.6912 2.00000 190 -6.6679 2.00000 191 -6.5989 2.00000 192 -6.5812 2.00000 193 -6.5449 2.00000 194 -6.5257 2.00000 195 -6.4941 2.00000 196 -6.4849 2.00000 197 -6.4339 2.00000 198 -6.4217 2.00000 199 -6.3848 2.00000 200 -6.3659 2.00000 201 -6.3581 2.00000 202 -6.3435 2.00000 203 -6.3091 2.00000 204 -6.2926 2.00000 205 -6.2237 2.00000 206 -6.1991 2.00000 207 -6.1586 2.00000 208 -6.1407 2.00000 209 -6.0862 2.00000 210 -6.0654 2.00000 211 -6.0278 2.00000 212 -5.9993 2.00000 213 -5.9952 2.00000 214 -5.9350 2.00000 215 -5.9044 2.00000 216 -5.8990 2.00000 217 -5.8159 2.00000 218 -5.7585 2.00000 219 -5.7009 2.00000 220 -5.6883 2.00000 221 -5.6435 2.00000 222 -5.6426 2.00000 223 -5.6166 2.00000 224 -5.5478 2.00000 225 -5.5250 2.00000 226 -5.4876 2.00000 227 -5.4812 2.00000 228 -5.4414 2.00000 229 -5.4330 2.00000 230 -5.3577 2.00000 231 -5.2289 2.00000 232 -5.2194 2.00000 233 -5.2002 2.00000 234 -5.1949 2.00000 235 -5.1683 2.00000 236 -5.1386 2.00000 237 -5.0858 2.00000 238 -5.0596 2.00000 239 -5.0398 2.00000 240 -5.0356 2.00000 241 -4.9878 2.00000 242 -4.9795 2.00000 243 -4.9363 2.00000 244 -4.9214 2.00000 245 -4.8785 2.00000 246 -4.8782 2.00000 247 -4.8743 2.00000 248 -4.8454 2.00000 249 -4.7943 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.48651 8.05632 3.91691 -0.000356 0.005395 -0.003258 5.51116 8.50251 6.21460 0.002430 -0.006283 -0.005061 5.58436 13.33927 6.25484 0.005256 0.000786 0.001352 5.69228 2.59743 5.74852 -0.000670 0.001462 0.003634 9.51692 -0.02852 6.04382 0.000356 -0.005395 0.003258 2.89044 15.58089 3.74613 -0.002430 0.006283 0.005061 2.70932 5.43037 4.21220 0.000670 -0.001462 -0.003634 2.81724 10.74413 3.70588 -0.005256 -0.000786 -0.001352 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.91966 3.99814 0.72915 -0.002388 -0.001491 0.010100 1.76740 13.03812 8.62676 -0.000901 -0.007419 -0.008703 5.65847 0.32768 1.87766 -0.013845 -0.009895 -0.005329 2.74313 7.70012 8.08306 0.013845 0.009895 0.005329 6.63420 11.04528 1.33396 0.000901 0.007419 0.008703 6.48194 4.02966 9.23157 0.002388 0.001491 -0.010100 8.47905 13.49507 8.01164 0.002607 0.028744 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-0.011272 -0.009135 7.14296 13.20766 8.50448 -0.012526 -0.008703 0.004252 6.94128 2.21309 8.26129 0.009532 -0.005947 -0.015592 8.96615 14.84458 8.39574 0.002452 -0.013147 -0.002086 9.34530 1.74771 8.63757 -0.001340 0.001124 -0.004117 3.87470 9.30735 8.46494 0.001109 -0.009759 0.006566 4.56142 6.63659 7.98857 -0.001593 -0.011805 0.004885 2.28890 11.13739 8.32884 -0.033259 0.004794 -0.001164 2.47459 5.55910 8.22689 0.010835 0.006940 -0.005292 8.52198 13.40110 6.49883 -0.001876 -0.000497 0.004062 8.59642 2.60907 6.49798 -0.005155 0.004305 -0.004728 4.03872 10.86433 6.60380 0.009059 0.006149 -0.032651 4.01253 4.77473 6.46594 -0.001508 -0.001142 0.012489 1.12431 8.53279 8.96195 -0.036243 -0.001099 -0.014364 2.57506 5.17270 22.14862 -0.009857 -0.020949 -0.008646 7.59532 10.67610 5.64896 0.018244 -0.003427 -0.018640 7.31118 5.02630 5.62660 0.000614 -0.004534 0.000746 1.59108 14.60893 9.83694 0.000982 0.015268 0.005386 2.43929 1.05587 9.41027 -0.015193 0.002816 -0.004321 7.04906 10.39373 8.19528 -0.006554 -0.006570 0.006162 6.70579 6.01860 9.55882 -0.003794 0.004273 -0.009528 0.85967 10.96426 5.99182 0.002253 -0.007062 0.002622 0.59138 5.16489 6.20797 0.006889 -0.007041 -0.007568 2.96830 8.16249 2.57495 0.010459 -0.002003 -0.000770 3.85802 3.71025 1.17666 -0.004142 -0.000189 0.001490 3.79359 12.46891 1.10255 -0.025562 -0.009676 -0.005603 -0.01386 3.99076 1.44626 -0.011212 0.011272 0.009135 8.53119 11.61727 1.41634 -0.011345 0.017205 -0.006931 1.46032 5.81471 1.69944 -0.009532 0.005947 0.015592 1.25864 10.87574 1.45625 0.012526 0.008703 -0.004252 8.65813 6.28009 1.32315 0.001340 -0.001124 0.004117 9.03728 9.23882 1.56499 -0.002452 0.013147 0.002086 3.84018 1.39121 1.97215 0.001593 0.011805 -0.004885 4.52690 14.77605 1.49579 -0.001109 0.009759 -0.006566 5.92701 2.46870 1.73383 -0.010835 -0.006940 0.005292 6.11270 12.94601 1.63189 0.033259 -0.004794 0.001164 9.40701 5.41873 3.46275 0.005155 -0.004305 0.004728 9.48145 10.68230 3.46189 0.001876 0.000497 -0.004062 4.38907 3.25307 3.49479 0.001508 0.001142 -0.012489 4.36288 13.21907 3.35693 -0.009059 -0.006149 0.032651 7.27729 15.55061 0.99877 0.036243 0.001099 0.014364 5.82654 2.85510 10.81211 0.009857 0.020949 0.008646 1.09042 3.00150 4.33412 -0.000614 0.004534 -0.000746 0.80628 13.40730 4.31177 -0.018244 0.003427 0.018640 5.96231 6.97193 0.55046 0.015193 -0.002816 0.004321 6.81052 9.47447 0.12379 -0.000982 -0.015268 -0.005386 1.69581 2.00920 0.40190 0.003794 -0.004273 0.009528 1.35254 13.68967 1.76545 0.006554 0.006570 -0.006162 7.81022 2.86291 3.75276 -0.006889 0.007041 0.007568 7.54193 13.11914 3.96891 -0.002253 0.007062 -0.002622 5.43330 15.92091 7.38577 -0.010459 0.002003 0.000770 0.26804 8.30512 8.51047 0.033421 0.010223 0.010237 1.24853 9.50921 8.90207 -0.003250 -0.003376 0.000174 2.22936 6.07701 22.27203 -0.004030 0.009050 -0.003086 3.54785 5.25474 22.20224 0.009531 -0.004587 0.000301 6.83186 10.65100 5.02291 -0.012549 -0.001968 -0.010271 6.72022 5.48244 4.95457 -0.006295 0.002580 0.003005 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0.003086 4.85375 2.77306 10.75848 -0.009531 0.004587 -0.000301 1.68138 2.54536 5.00616 0.006295 -0.002580 -0.003005 1.56974 13.43240 4.93781 0.012549 0.001968 0.010271 0.86400 2.30603 3.66492 -0.002108 -0.001072 -0.002048 1.09361 13.45166 3.33939 0.005089 0.008541 -0.013523 5.69336 6.88507 1.49621 -0.005386 0.006254 0.010602 6.32038 8.59973 0.25609 0.018786 0.014100 -0.005565 6.85961 6.56784 0.57224 0.002779 0.012001 -0.007731 7.74642 9.23411 0.39252 -0.009739 0.006491 -0.004100 0.93238 1.62398 0.89626 -0.003385 -0.007181 0.003517 0.54712 13.27594 1.39493 -0.010896 -0.003596 0.004086 2.48308 1.55064 0.79518 -0.003000 -0.002177 -0.003204 2.08211 13.11993 1.40942 0.002197 -0.007899 0.009379 8.27119 2.04422 3.43062 0.006898 -0.005561 -0.001861 7.39505 14.08042 4.12191 -0.001733 -0.003838 -0.000367 7.22936 3.11002 2.99802 -0.002745 -0.003558 -0.010323 7.08735 12.94821 3.10830 0.006929 -0.000340 0.008414 5.98107 0.52860 7.85429 0.004845 -0.002074 0.006949 4.57615 0.29575 7.18362 0.005427 -0.003795 0.001099 ----------------------------------------------------------------------------------- total drift: 0.000013 -0.000001 -0.000321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2870318304 eV energy without entropy= -680.2870318304 energy(sigma->0) = -680.28703183 d Force = 0.8443043E-03[ 0.609E-03, 0.108E-02] d Energy = 0.8557072E-03-0.114E-04 d Force = 0.9497174E+00[ 0.955E+00, 0.944E+00] d Ewald = 0.9497181E+00-0.751E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000856 1 .order -0.000844 -0.001079 -0.000609 (g-gl).g = 0.404E-02 g.g = 0.431E-02 gl.gl = 0.555E-02 g(Force) = 0.431E-02 g(Stress)= 0.000E+00 ortho = 0.288E-03 gamma = 0.72893 trial = 0.23879 opt step = 0.54854 (harmonic = 0.54854) maximal distance =0.00555734 next E = -680.287416 (d E = -0.00124) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2437097E-02 (-0.8596139E-01) number of electron 559.9999990 magnetization augmentation part 34.7301731 magnetization free energy = -0.670633466251E+03 energy without entropy= -0.670633466251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1772075E-02 (-0.2014495E-02) number of electron 559.9999990 magnetization augmentation part 34.7314211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8385 0.8385 free energy = -0.670635238326E+03 energy without entropy= -0.670635238326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1056274E-03 (-0.4465992E-04) number of electron 559.9999990 magnetization augmentation part 34.7309581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 1.0065 1.8948 free energy = -0.670635132699E+03 energy without entropy= -0.670635132699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2373248E-04 (-0.6006532E-04) number of electron 559.9999990 magnetization augmentation part 34.7301585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 2.1367 0.8263 0.8263 free energy = -0.670635108966E+03 energy without entropy= -0.670635108966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6846210E-05 (-0.1057809E-04) number of electron 559.9999990 magnetization augmentation part 34.7303618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.4459 0.8595 0.8998 0.8998 free energy = -0.670635102120E+03 energy without entropy= -0.670635102120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1279237E-05 (-0.3820677E-05) number of electron 559.9999990 magnetization augmentation part 34.7303618 magnetization free energy = -0.670635100841E+03 energy without entropy= -0.670635100841E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8803 2 -39.0832 3 -38.5055 4 -38.5347 5 -38.8803 6 -39.0832 7 -38.5347 8 -38.5055 9 -42.4537 10 -42.7282 11 -43.5055 12 -43.3456 13 -43.4579 14 -43.4579 15 -43.3456 16 -43.5055 17 -97.8333 18 -98.3768 19 -98.3968 20 -98.7828 21 -98.3768 22 -97.8333 23 -98.7828 24 -98.3968 25 -97.2138 26 -97.2529 27 -97.3439 28 -96.7835 29 -97.2138 30 -97.2529 31 -96.7835 32 -97.3439 33 -77.7273 34 -78.5962 35 -77.7424 36 -77.9757 37 -77.1446 38 -78.1087 39 -77.3756 40 -77.7449 41 -78.1939 42 -78.5056 43 -78.4847 44 -78.4056 45 -77.6443 46 -78.1622 47 -77.8097 48 -78.1243 49 -79.2452 50 -80.0325 51 -78.5260 52 -78.8424 53 -78.3929 54 -78.0694 55 -78.2763 56 -79.0545 57 -78.6865 58 -78.8071 59 -77.6902 60 -78.5962 61 -77.7273 62 -77.9757 63 -77.7424 64 -78.1087 65 -77.1446 66 -77.7449 67 -77.3756 68 -78.5056 69 -78.1939 70 -78.4056 71 -78.4847 72 -78.1622 73 -77.6443 74 -78.1243 75 -77.8097 76 -79.2452 77 -80.0325 78 -78.8424 79 -78.5260 80 -78.0694 81 -78.3929 82 -79.0545 83 -78.2763 84 -78.8071 85 -78.6865 86 -77.6902 87 -42.4569 88 -42.7377 89 -43.7132 90 -43.6523 91 -42.2637 92 -41.9289 93 -41.5022 94 -42.3452 95 -41.3334 96 -41.6218 97 -41.6720 98 -41.6760 99 -42.0938 100 -42.4504 101 -41.5345 102 -42.3932 103 -42.3392 104 -42.1734 105 -42.1335 106 -42.3279 107 -41.5489 108 -41.5845 109 -42.4569 110 -42.7377 111 -43.7131 112 -43.6523 113 -41.9289 114 -42.2637 115 -42.3452 116 -41.5022 117 -41.6218 118 -41.3334 119 -41.6760 120 -41.6720 121 -42.4504 122 -42.0938 123 -42.3932 124 -41.5345 125 -42.1734 126 -42.3392 127 -42.3279 128 -42.1336 129 -41.5489 130 -41.5845 E-fermi : -3.4634 XC(G=0): -4.1595 alpha+bet : -3.3226 Fermi energy: -3.4634411368 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8121 2.00000 2 -31.8120 2.00000 3 -31.5996 2.00000 4 -31.5995 2.00000 5 -31.2722 2.00000 6 -31.2691 2.00000 7 -31.2267 2.00000 8 -31.2254 2.00000 9 -27.1974 2.00000 10 -27.1973 2.00000 11 -26.7780 2.00000 12 -26.7779 2.00000 13 -26.7587 2.00000 14 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2874148597 eV energy without entropy= -680.2874148597 energy(sigma->0) = -680.28741486 d Force = 0.3634484E-03[-0.636E-04, 0.791E-03] d Energy = 0.3830293E-03-0.196E-04 d Force = 0.1247635E+01[ 0.126E+01, 0.124E+01] d Ewald = 0.1247635E+01 0.484E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7818609E-03 (-0.3578238E-01) number of electron 559.9999989 magnetization augmentation part 34.7303738 magnetization free energy = -0.670634320259E+03 energy without entropy= -0.670634320259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7653248E-03 (-0.8925650E-03) number of electron 559.9999989 magnetization augmentation part 34.7307089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 0.9091 free energy = -0.670635085584E+03 energy without entropy= -0.670635085584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4394300E-04 (-0.2042369E-04) number of electron 559.9999989 magnetization augmentation part 34.7304103 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 1.0759 1.6971 free energy = -0.670635041641E+03 energy without entropy= -0.670635041641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3381239E-05 (-0.1914930E-04) number of electron 559.9999989 magnetization augmentation part 34.7301528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.9614 0.9347 0.9347 free energy = -0.670635038260E+03 energy without entropy= -0.670635038260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1017608E-05 (-0.3387820E-05) number of electron 559.9999989 magnetization augmentation part 34.7301528 magnetization free energy = -0.670635037242E+03 energy without entropy= -0.670635037242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8800 2 -39.0838 3 -38.5070 4 -38.5337 5 -38.8800 6 -39.0838 7 -38.5337 8 -38.5070 9 -42.4519 10 -42.7257 11 -43.5064 12 -43.3464 13 -43.4585 14 -43.4585 15 -43.3464 16 -43.5064 17 -97.8341 18 -98.3760 19 -98.4003 20 -98.7814 21 -98.3760 22 -97.8340 23 -98.7814 24 -98.4003 25 -97.2139 26 -97.2509 27 -97.3458 28 -96.7827 29 -97.2139 30 -97.2509 31 -96.7827 32 -97.3458 33 -77.7314 34 -78.5932 35 -77.7412 36 -77.9801 37 -77.1469 38 -78.1105 39 -77.3794 40 -77.7423 41 -78.1967 42 -78.5062 43 -78.4884 44 -78.4038 45 -77.6431 46 -78.1559 47 -77.8115 48 -78.1234 49 -79.2457 50 -80.0320 51 -78.5258 52 -78.8411 53 -78.3929 54 -78.0672 55 -78.2784 56 -79.0546 57 -78.6861 58 -78.8057 59 -77.6922 60 -78.5932 61 -77.7314 62 -77.9801 63 -77.7412 64 -78.1105 65 -77.1469 66 -77.7423 67 -77.3794 68 -78.5062 69 -78.1967 70 -78.4038 71 -78.4884 72 -78.1559 73 -77.6431 74 -78.1234 75 -77.8115 76 -79.2457 77 -80.0320 78 -78.8411 79 -78.5258 80 -78.0672 81 -78.3929 82 -79.0546 83 -78.2784 84 -78.8057 85 -78.6861 86 -77.6922 87 -42.4707 88 -42.7386 89 -43.7123 90 -43.6455 91 -42.2611 92 -41.9254 93 -41.5002 94 -42.3496 95 -41.3369 96 -41.6173 97 -41.6740 98 -41.6768 99 -42.0940 100 -42.4499 101 -41.5353 102 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0.358E+01 0.145E+01 0.680E+01 -.256E-03 -.133E-03 -.327E-04 -.275E+02 -.294E+02 -.138E+03 0.323E+02 0.347E+02 0.142E+03 -.474E+01 -.533E+01 -.394E+01 0.455E-04 -.210E-03 0.141E-03 0.678E+02 -.237E+02 -.674E+02 -.750E+02 0.270E+02 0.657E+02 0.716E+01 -.327E+01 0.175E+01 -.124E-03 -.337E-03 0.176E-04 ----------------------------------------------------------------------------------------------- 0.907E-05 -.182E-05 -.339E-03 -.114E-12 -.277E-12 -.179E-11 0.204E-13 -.222E-14 -.311E-14 0.153E-06 -.954E-07 -.304E-07 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.48816 8.05779 3.91631 -0.000145 0.001619 -0.002389 5.51132 8.50321 6.21327 0.004095 -0.008390 -0.005934 5.58401 13.33919 6.25716 0.004992 0.002513 0.001213 5.69214 2.59692 5.74894 -0.000262 0.001635 0.003476 9.51528 -0.02999 6.04442 0.000145 -0.001619 0.002389 2.89028 15.58019 3.74746 -0.004095 0.008390 0.005934 2.70946 5.43088 4.21179 0.000262 -0.001635 -0.003476 2.81760 10.74421 3.70356 -0.004992 -0.002513 -0.001213 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.91883 3.99654 0.72889 0.002497 -0.003194 0.014518 1.76667 13.03757 8.62710 -0.003771 -0.004513 0.003826 5.65669 0.32648 1.87791 0.000905 0.002417 -0.005159 2.74492 7.70132 8.08282 -0.000905 -0.002417 0.005159 6.63493 11.04583 1.33362 0.003771 0.004513 -0.003826 6.48277 4.03126 9.23183 -0.002497 0.003194 -0.014518 8.47866 13.49388 8.01331 0.004978 -0.025571 0.018913 8.39414 2.62829 7.98357 -0.002871 -0.004083 -0.002909 3.75640 10.74437 8.04685 -0.007777 0.018157 -0.011608 3.89723 5.26708 7.83143 0.003063 -0.002831 0.004186 0.00746 5.39951 1.97716 0.002871 0.004083 0.002909 9.52477 10.58952 1.94741 -0.004978 0.025571 -0.018913 4.50437 2.76072 2.12930 -0.003063 0.002831 -0.004186 4.64520 13.33903 1.91387 0.007777 -0.018157 0.011608 2.18457 8.11442 5.80594 -0.003181 0.001836 -0.008912 8.36570 7.43595 7.23867 0.002100 0.001118 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0.93134 1.62218 0.89933 0.001657 -0.004962 0.001716 0.54776 13.27948 1.39722 -0.003696 0.000542 0.009514 2.48224 1.54912 0.79730 -0.000925 -0.002884 -0.000708 2.08217 13.11825 1.41266 0.003992 -0.007448 0.008734 8.27050 2.04380 3.43036 0.002579 0.004351 0.004253 7.39431 14.07957 4.12274 -0.005666 0.018526 0.002401 7.22979 3.11130 2.99856 0.005324 -0.007775 0.001285 7.08722 12.94793 3.10923 -0.001539 -0.003021 -0.008035 5.98135 0.53032 7.85568 0.002180 -0.007855 0.003172 4.57673 0.29638 7.18542 -0.002399 -0.001414 -0.001959 ----------------------------------------------------------------------------------- total drift: 0.000009 -0.000002 -0.000339 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2879344905 eV energy without entropy= -680.2879344905 energy(sigma->0) = -680.28793449 d Force = 0.5055965E-03[ 0.294E-03, 0.717E-03] d Energy = 0.5196309E-03-0.140E-04 d Force = 0.9294046E-01[ 0.962E-01, 0.897E-01] d Ewald = 0.9293977E-01 0.695E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000520 1 .order -0.000506 -0.000717 -0.000294 (g-gl).g = 0.288E-02 g.g = 0.252E-02 gl.gl = 0.431E-02 g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.205E-03 gamma = 0.66938 trial = 0.30074 opt step = 0.50989 (harmonic = 0.50989) maximal distance =0.00356691 next E = -680.288023 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6687727E-03 (-0.1721641E-01) number of electron 559.9999988 magnetization augmentation part 34.7301366 magnetization free energy = -0.670634369487E+03 energy without entropy= -0.670634369487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3677809E-03 (-0.4296744E-03) number of electron 559.9999988 magnetization augmentation part 34.7303713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 0.9140 free energy = -0.670634737268E+03 energy without entropy= -0.670634737268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2092877E-04 (-0.9786365E-05) number of electron 559.9999988 magnetization augmentation part 34.7301795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 1.0665 1.7160 free energy = -0.670634716339E+03 energy without entropy= -0.670634716339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1069420E-06 (-0.9312316E-05) number of electron 559.9999988 magnetization augmentation part 34.7301795 magnetization free energy = -0.670634716232E+03 energy without entropy= -0.670634716232E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.48860 8.05821 3.91613 -0.000017 0.000416 -0.002401 5.51139 8.50335 6.21287 0.004487 -0.008857 -0.006254 5.58394 13.33917 6.25781 0.005420 0.002596 0.000721 5.69210 2.59679 5.74907 -0.000006 0.001788 0.003134 9.51483 -0.03041 6.04460 0.000017 -0.000416 0.002401 2.89021 15.58005 3.74786 -0.004487 0.008857 0.006254 2.70950 5.43101 4.21165 0.000006 -0.001788 -0.003134 2.81766 10.74423 3.70292 -0.005420 -0.002596 -0.000721 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.91859 3.99609 0.72891 0.005018 -0.004382 0.014778 1.76645 13.03738 8.62719 -0.004471 -0.002347 0.007253 5.65616 0.32614 1.87794 0.005564 0.004821 -0.005075 2.74544 7.70166 8.08278 -0.005564 -0.004821 0.005075 6.63515 11.04602 1.33354 0.004471 0.002347 -0.007253 6.48301 4.03171 9.23182 -0.005018 0.004382 -0.014778 8.47855 13.49350 8.01398 0.008841 -0.039032 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-0.004766 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.000002 -0.000342 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2880186549 eV energy without entropy= -680.2880186549 energy(sigma->0) = -680.28801865 d Force = 0.3964581E-04[-0.125E-03, 0.205E-03] d Energy = 0.8416434E-04-0.445E-04 d Force = 0.6847377E-01[ 0.700E-01, 0.669E-01] d Ewald = 0.6847538E-01-0.161E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1029207E-03 (-0.2462192E-02) number of electron 559.9999989 magnetization augmentation part 34.7301448 magnetization free energy = -0.670634819260E+03 energy without entropy= -0.670634819260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5246626E-04 (-0.5738061E-04) number of electron 559.9999989 magnetization augmentation part 34.7301181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8767 0.8767 free energy = -0.670634871726E+03 energy without entropy= -0.670634871726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.2160545E-05 (-0.8896897E-06) number of electron 559.9999989 magnetization augmentation part 34.7301181 magnetization free energy = -0.670634869566E+03 energy without entropy= -0.670634869566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8796 2 -39.0841 3 -38.5082 4 -38.5330 5 -38.8796 6 -39.0841 7 -38.5330 8 -38.5082 9 -42.4507 10 -42.7237 11 -43.5071 12 -43.3469 13 -43.4591 14 -43.4591 15 -43.3469 16 -43.5071 17 -97.8346 18 -98.3754 19 -98.4025 20 -98.7806 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104013.43242103340.99975************ -517.78229 232.25372 742.30565 Hartree113013.37039112615.63852************ -234.44482 41.88192 421.53982 E(xc) -2505.19694 -2507.44393 -2507.62294 -0.77738 0.24084 3.05578 Local ************************211341.28448 685.98964 -232.58441 -1058.32912 n-local -671.11101 -673.46410 -677.19123 -4.18443 6.33619 -2.60024 augment 150.44165 158.01729 165.93335 4.06439 -3.56873 -5.81953 Kinetic 10129.49471 10254.52558 10320.36305 68.87568 -44.84584 -100.75975 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05138 -10.63320 -8.27209 -0.81893 0.34539 0.67901 ------------------------------------------------------------------------------------- Total -0.59066 0.13443 -3.07398 0.92186 0.05910 0.07163 in kB -0.26689 0.06074 -1.38900 0.41655 0.02670 0.03237 external pressure = -0.53 kB Pullay stress = 0.00 kB VOLUME and 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0.93117 1.62186 0.89986 0.001326 -0.005507 0.002479 0.54785 13.28008 1.39764 -0.001892 0.001561 0.010717 2.48207 1.54886 0.79765 0.001418 -0.004303 0.000918 2.08221 13.11792 1.41324 0.002302 -0.005986 0.009516 8.27042 2.04370 3.43031 -0.000600 0.010161 0.006782 7.39416 14.07953 4.12290 -0.004990 0.014333 0.002049 7.22993 3.11147 2.99871 0.001045 -0.005716 -0.004107 7.08718 12.94787 3.10935 -0.000343 -0.003013 -0.006213 5.98143 0.53062 7.85596 -0.000780 -0.011357 0.000428 4.57688 0.29645 7.18573 -0.010096 0.002577 -0.003779 ----------------------------------------------------------------------------------- total drift: 0.000009 -0.000002 -0.000341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2880181488 eV energy without entropy= -680.2880181488 energy(sigma->0) = -680.28801815 d Force = 0.1514201E-04[-0.173E-04, 0.476E-04] d Energy =-0.5060728E-06 0.156E-04 d Force =-0.2637699E-01[-0.262E-01,-0.266E-01] d Ewald =-0.2637702E-01 0.296E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1402400E-03 (-0.1511933E-01) number of electron 559.9999989 magnetization augmentation part 34.7315775 magnetization free energy = -0.670634731486E+03 energy without entropy= -0.670634731486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3370528E-03 (-0.4008900E-03) number of electron 559.9999989 magnetization augmentation part 34.7311749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.670635068539E+03 energy without entropy= -0.670635068539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2404545E-04 (-0.1043944E-04) number of electron 559.9999989 magnetization augmentation part 34.7312153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 1.1042 1.5901 free energy = -0.670635044493E+03 energy without entropy= -0.670635044493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1838060E-05 (-0.7924595E-05) number of electron 559.9999989 magnetization augmentation part 34.7312153 magnetization free energy = -0.670635042655E+03 energy without entropy= -0.670635042655E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8796 2 -39.0842 3 -38.5090 4 -38.5332 5 -38.8796 6 -39.0842 7 -38.5332 8 -38.5090 9 -42.4511 10 -42.7266 11 -43.5074 12 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104014.93392103340.67427************ -518.02827 231.16129 742.89585 Hartree113014.01899112615.75056************ -234.23784 41.59317 421.69138 E(xc) -2505.21546 -2507.46371 -2507.64150 -0.77911 0.23787 3.05653 Local ************************211341.30647 685.92015 -231.32227 -1058.96860 n-local -671.11289 -673.53607 -677.23312 -4.20888 6.30627 -2.58878 augment 150.44978 158.02652 165.94296 4.06748 -3.56647 -5.82552 Kinetic 10129.51921 10254.69088 10320.48125 68.98361 -44.73442 -100.84429 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05145 -10.63392 -8.27354 -0.81900 0.34515 0.67974 ------------------------------------------------------------------------------------- Total -0.50915 0.12818 -2.93309 0.89814 0.02059 0.09632 in kB -0.23006 0.05792 -1.32534 0.40583 0.00930 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0.57357 0.009696 0.006980 -0.003472 7.74713 9.23652 0.38985 0.005445 0.005883 -0.006167 0.93095 1.62133 0.90063 -0.001617 -0.006923 0.004838 0.54793 13.28093 1.39839 -0.003791 0.000043 0.008111 2.48186 1.54844 0.79814 0.001579 -0.004751 0.001461 2.08230 13.11737 1.41420 -0.001656 -0.002878 0.009511 8.27030 2.04371 3.43035 -0.000081 0.008234 0.005447 7.39387 14.07971 4.12314 -0.001586 -0.005022 0.000058 7.23013 3.11161 2.99885 -0.007070 -0.002407 -0.015301 7.08712 12.94774 3.10940 0.006992 -0.001326 0.007289 5.98154 0.53085 7.85635 0.003624 -0.004595 0.004719 4.57694 0.29658 7.18611 -0.006462 0.001695 -0.002564 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.000002 -0.000344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2884605523 eV energy without entropy= -680.2884605523 energy(sigma->0) = -680.28846055 d Force = 0.4082463E-03[ 0.223E-03, 0.593E-03] d Energy = 0.4424036E-03-0.342E-04 d Force =-0.1172822E+01[-0.117E+01,-0.117E+01] d Ewald =-0.1172822E+01 0.492E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000442 1 .order -0.000408 -0.000593 -0.000223 (g-gl).g = 0.140E-02 g.g = 0.170E-02 gl.gl = 0.252E-02 g(Force) = 0.170E-02 g(Stress)= 0.000E+00 ortho = 0.218E-03 gamma = 0.55354 trial = 0.32668 opt step = 0.52379 (harmonic = 0.52379) maximal distance =0.00226108 next E = -680.288494 (d E = -0.00048) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1590959E-03 (-0.5499438E-02) number of electron 559.9999988 magnetization augmentation part 34.7321214 magnetization free energy = -0.670634885397E+03 energy without entropy= -0.670634885397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1199099E-03 (-0.1497837E-03) number of electron 559.9999988 magnetization augmentation part 34.7318565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9522 0.9522 free energy = -0.670635005307E+03 energy without entropy= -0.670635005307E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8986681E-05 (-0.4422816E-05) number of electron 559.9999988 magnetization augmentation part 34.7318565 magnetization free energy = -0.670634996321E+03 energy without entropy= -0.670634996321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8797 2 -39.0842 3 -38.5094 4 -38.5333 5 -38.8797 6 -39.0842 7 -38.5333 8 -38.5094 9 -42.4512 10 -42.7282 11 -43.5076 12 -43.3494 13 -43.4587 14 -43.4587 15 -43.3494 16 -43.5076 17 -97.8350 18 -98.3755 19 -98.4021 20 -98.7814 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104015.83848103340.47619************ -518.17666 230.50184 743.25150 Hartree113014.40493112615.76728************ -234.12385 41.41069 421.77671 E(xc) -2505.22617 -2507.47543 -2507.65276 -0.78015 0.23609 3.05696 Local ************************211341.28527 685.89342 -230.54285 -1059.34598 n-local -671.11113 -673.57556 -677.24473 -4.22293 6.29169 -2.58090 augment 150.45167 158.02924 165.94554 4.06958 -3.56500 -5.82905 Kinetic 10129.53865 10254.79913 10320.55683 69.05154 -44.66486 -100.89545 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05149 -10.63435 -8.27441 -0.81904 0.34500 0.68018 ------------------------------------------------------------------------------------- Total -0.47379 0.13790 -2.83775 0.89191 0.01259 0.11396 in kB -0.21408 0.06231 -1.28226 0.40302 0.00569 0.05149 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and 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0.007880 -0.006930 0.93082 1.62101 0.90110 -0.003527 -0.007992 0.006439 0.54798 13.28145 1.39884 -0.004837 -0.000740 0.006709 2.48173 1.54818 0.79844 0.001796 -0.005376 0.002137 2.08235 13.11704 1.41477 -0.003878 -0.000924 0.009608 8.27023 2.04372 3.43038 0.000144 0.007037 0.004604 7.39369 14.07981 4.12329 0.000480 -0.016651 -0.001007 7.23025 3.11170 2.99893 -0.011981 -0.000474 -0.022019 7.08708 12.94766 3.10944 0.011429 -0.000362 0.015546 5.98160 0.53099 7.85658 0.006244 -0.000479 0.007252 4.57697 0.29667 7.18634 -0.004541 0.001484 -0.001915 ----------------------------------------------------------------------------------- total drift: 0.000008 -0.000002 -0.000346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2885763835 eV energy without entropy= -680.2885763835 energy(sigma->0) = -680.28857638 d Force = 0.9578808E-04[ 0.569E-04, 0.135E-03] d Energy = 0.1158312E-03-0.200E-04 d Force =-0.7066190E+00[-0.706E+00,-0.707E+00] d Ewald =-0.7066204E+00 0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8437972E-03 (-0.2171718E-01) number of electron 559.9999988 magnetization augmentation part 34.7336054 magnetization free energy = -0.670634161510E+03 energy without entropy= -0.670634161510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4432370E-03 (-0.5545159E-03) number of electron 559.9999988 magnetization augmentation part 34.7331212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9769 0.9769 free energy = -0.670634604747E+03 energy without entropy= -0.670634604747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2646430E-04 (-0.1676464E-04) number of electron 559.9999988 magnetization augmentation part 34.7331933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 1.1258 1.5635 free energy = -0.670634578283E+03 energy without entropy= -0.670634578283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1933491E-05 (-0.1096779E-04) number of electron 559.9999988 magnetization augmentation part 34.7333532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 1.9550 0.9741 0.9741 free energy = -0.670634576349E+03 energy without entropy= -0.670634576349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.7470662E-06 (-0.1799326E-05) number of electron 559.9999988 magnetization augmentation part 34.7333532 magnetization free energy = -0.670634575602E+03 energy without entropy= -0.670634575602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8799 2 -39.0844 3 -38.5109 4 -38.5339 5 -38.8799 6 -39.0844 7 -38.5339 8 -38.5109 9 -42.4515 10 -42.7331 11 -43.5083 12 -43.3518 13 -43.4585 14 -43.4585 15 -43.3518 16 -43.5083 17 -97.8349 18 -98.3757 19 -98.4015 20 -98.7825 21 -98.3757 22 -97.8349 23 -98.7825 24 -98.4015 25 -97.2151 26 -97.2477 27 -97.3498 28 -96.7826 29 -97.2151 30 -97.2477 31 -96.7826 32 -97.3498 33 -77.7342 34 -78.5982 35 -77.7564 36 -77.9756 37 -77.1512 38 -78.1117 39 -77.3735 40 -77.7443 41 -78.1873 42 -78.5044 43 -78.4978 44 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----------------------------------------------------------------------------------------------- 0.631E-05 -.226E-05 -.349E-03 0.526E-12 -.274E-12 0.293E-11 0.799E-14 -.333E-13 -.435E-13 0.123E-06 -.181E-06 0.126E-07 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.48950 8.05909 3.91566 0.000775 0.002006 -0.003638 5.51171 8.50326 6.21178 0.003831 -0.008659 -0.003313 5.58403 13.33925 6.25915 0.005847 0.004351 0.001517 5.69201 2.59661 5.74948 -0.001223 0.000811 0.002247 9.51393 -0.03129 6.04507 -0.000775 -0.002006 0.003638 2.88989 15.58014 3.74894 -0.003831 0.008659 0.003313 2.70959 5.43119 4.21124 0.001223 -0.000811 -0.002247 2.81757 10.74415 3.70157 -0.005847 -0.004351 -0.001517 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.91829 3.99499 0.72960 -0.006047 -0.001792 0.011706 1.76580 13.03684 8.62763 -0.000234 -0.000089 0.010251 5.65526 0.32564 1.87779 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4.12359 0.004572 -0.040123 -0.003203 7.23049 3.11188 2.99910 -0.021965 0.003619 -0.035770 7.08701 12.94750 3.10951 0.020125 0.001694 0.031892 5.98173 0.53128 7.85705 0.011705 0.007706 0.012440 4.57704 0.29683 7.18679 0.000145 0.000414 -0.000427 ----------------------------------------------------------------------------------- total drift: 0.000006 -0.000002 -0.000349 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2884792415 eV energy without entropy= -680.2884792415 energy(sigma->0) = -680.28847924 d Force =-0.1038562E-03[-0.321E-03, 0.114E-03] d Energy =-0.9714198E-04-0.671E-05 d Force =-0.1410925E+01[-0.141E+01,-0.141E+01] d Ewald =-0.1410923E+01-0.139E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1196816E-03 (-0.1194950E-01) number of electron 559.9999988 magnetization augmentation part 34.7320983 magnetization free energy = -0.670634696031E+03 energy without entropy= -0.670634696031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2520035E-03 (-0.3101290E-03) number of electron 559.9999988 magnetization augmentation part 34.7324566 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9404 0.9404 free energy = -0.670634948034E+03 energy without entropy= -0.670634948034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1655557E-04 (-0.8556753E-05) number of electron 559.9999988 magnetization augmentation part 34.7323788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 1.1537 1.5025 free energy = -0.670634931479E+03 energy without entropy= -0.670634931479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6225964E-06 (-0.5959392E-05) number of electron 559.9999988 magnetization augmentation part 34.7323788 magnetization free energy = -0.670634930856E+03 energy without entropy= -0.670634930856E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8801 2 -39.0845 3 -38.5107 4 -38.5341 5 -38.8801 6 -39.0845 7 -38.5341 8 -38.5107 9 -42.4517 10 -42.7312 11 -43.5081 12 -43.3507 13 -43.4587 14 -43.4587 15 -43.3507 16 -43.5081 17 -97.8353 18 -98.3759 19 -98.4024 20 -98.7821 21 -98.3759 22 -97.8353 23 -98.7821 24 -98.4024 25 -97.2150 26 -97.2487 27 -97.3491 28 -96.7829 29 -97.2150 30 -97.2487 31 -96.7829 32 -97.3491 33 -77.7335 34 -78.5964 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1.41508 -0.005085 0.000097 0.010134 8.27019 2.04372 3.43039 0.000364 0.006128 0.004026 7.39360 14.07987 4.12337 0.001472 -0.022871 -0.001428 7.23031 3.11175 2.99898 -0.014651 0.000640 -0.025678 7.08707 12.94761 3.10946 0.013671 0.000198 0.019918 5.98164 0.53107 7.85670 0.007868 0.001774 0.008721 4.57699 0.29671 7.18646 -0.003207 0.001390 -0.001429 ----------------------------------------------------------------------------------- total drift: 0.000007 -0.000002 -0.000347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2885955853 eV energy without entropy= -680.2885955853 energy(sigma->0) = -680.28859559 d Force = 0.8962546E-04[-0.582E-04, 0.237E-03] d Energy = 0.1163438E-03-0.267E-04 d Force = 0.1041854E+01[ 0.104E+01, 0.104E+01] d Ewald = 0.1041853E+01 0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1297344E-03 (-0.1432571E-01) number of electron 559.9999989 magnetization augmentation part 34.7325925 magnetization free energy = -0.670634801745E+03 energy without entropy= -0.670634801745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3003758E-03 (-0.3493412E-03) number of electron 559.9999989 magnetization augmentation part 34.7323706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8685 0.8685 free energy = -0.670635102120E+03 energy without entropy= -0.670635102120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1978426E-04 (-0.8363046E-05) number of electron 559.9999989 magnetization augmentation part 34.7324410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 0.9989 1.8843 free energy = -0.670635082336E+03 energy without entropy= -0.670635082336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2875189E-05 (-0.9587337E-05) number of electron 559.9999989 magnetization augmentation part 34.7324410 magnetization free energy = -0.670635079461E+03 energy without entropy= -0.670635079461E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8806 2 -39.0849 3 -38.5103 4 -38.5345 5 -38.8806 6 -39.0849 7 -38.5345 8 -38.5103 9 -42.4544 10 -42.7320 11 -43.5089 12 -43.3502 13 -43.4598 14 -43.4598 15 -43.3502 16 -43.5089 17 -97.8347 18 -98.3765 19 -98.4001 20 -98.7838 21 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0.93049 1.62025 0.90212 -0.002945 -0.007107 0.005950 0.54802 13.28247 1.39983 -0.003384 -0.001657 0.005180 2.48150 1.54759 0.79907 -0.000957 -0.003652 0.001194 2.08240 13.11638 1.41606 -0.002960 -0.002887 0.006807 8.27009 2.04381 3.43047 0.003746 -0.001089 0.001493 7.39335 14.07974 4.12357 0.000272 -0.015696 -0.000489 7.23031 3.11189 2.99879 -0.006358 -0.003371 -0.014747 7.08718 12.94750 3.10976 0.011790 -0.000118 0.016970 5.98183 0.53130 7.85716 0.006807 0.002170 0.008366 4.57700 0.29685 7.18678 0.002025 -0.000391 0.000124 ----------------------------------------------------------------------------------- total drift: 0.000006 -0.000002 -0.000347 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2889554012 eV energy without entropy= -680.2889554012 energy(sigma->0) = -680.28895540 d Force = 0.3437607E-03[ 0.179E-03, 0.508E-03] d Energy = 0.3598160E-03-0.161E-04 d Force =-0.8625944E+00[-0.862E+00,-0.864E+00] d Ewald =-0.8625931E+00-0.130E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000360 1 .order -0.000344 -0.000508 -0.000179 (g-gl).g = 0.197E-02 g.g = 0.178E-02 gl.gl = 0.170E-02 g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.200E-03 gamma = 1.16028 trial = 0.25278 opt step = 0.39015 (harmonic = 0.39015) maximal distance =0.00209940 next E = -680.288988 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8911894E-04 (-0.4283798E-02) number of electron 559.9999989 magnetization augmentation part 34.7327142 magnetization free energy = -0.670634993217E+03 energy without entropy= -0.670634993217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9034434E-04 (-0.1149504E-03) number of electron 559.9999989 magnetization augmentation part 34.7325346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8821 0.8821 free energy = -0.670635083561E+03 energy without entropy= -0.670635083561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7135284E-05 (-0.3215550E-05) number of electron 559.9999989 magnetization augmentation part 34.7325346 magnetization free energy = -0.670635076426E+03 energy without entropy= -0.670635076426E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8810 2 -39.0851 3 -38.5101 4 -38.5348 5 -38.8810 6 -39.0851 7 -38.5348 8 -38.5101 9 -42.4556 10 -42.7326 11 -43.5093 12 -43.3501 13 -43.4601 14 -43.4601 15 -43.3501 16 -43.5093 17 -97.8352 18 -98.3766 19 -98.4005 20 -98.7842 21 -98.3766 22 -97.8352 23 -98.7842 24 -98.4005 25 -97.2148 26 -97.2505 27 -97.3489 28 -96.7828 29 -97.2148 30 -97.2505 31 -96.7828 32 -97.3489 33 -77.7305 34 -78.5975 35 -77.7533 36 -77.9800 37 -77.1474 38 -78.1134 39 -77.3766 40 -77.7423 41 -78.1935 42 -78.5066 43 -78.4957 44 -78.4058 45 -77.6403 46 -78.1577 47 -77.8147 48 -78.1263 49 -79.2442 50 -80.0313 51 -78.5349 52 -78.8470 53 -78.3901 54 -78.0642 55 -78.2775 56 -79.0515 57 -78.6887 58 -78.8089 59 -77.6940 60 -78.5975 61 -77.7305 62 -77.9800 63 -77.7533 64 -78.1134 65 -77.1474 66 -77.7423 67 -77.3766 68 -78.5066 69 -78.1935 70 -78.4058 71 -78.4957 72 -78.1577 73 -77.6403 74 -78.1263 75 -77.8147 76 -79.2442 77 -80.0313 78 -78.8470 79 -78.5349 80 -78.0642 81 -78.3901 82 -79.0515 83 -78.2775 84 -78.8089 85 -78.6887 86 -77.6940 87 -42.4711 88 -42.7448 89 -43.7123 90 -43.6483 91 -42.2735 92 -41.9355 93 -41.5199 94 -42.3640 95 -41.3260 96 -41.6139 97 -41.6677 98 -41.6699 99 -42.0970 100 -42.4480 101 -41.5345 102 -42.3936 103 -42.3281 104 -42.1711 105 -42.1287 106 -42.3384 107 -41.5540 108 -41.5927 109 -42.4711 110 -42.7448 111 -43.7123 112 -43.6483 113 -41.9355 114 -42.2736 115 -42.3640 116 -41.5199 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1.41659 -0.001679 -0.004307 0.005102 8.27004 2.04386 3.43052 0.005490 -0.004925 0.000161 7.39322 14.07968 4.12369 -0.000325 -0.012103 0.000106 7.23031 3.11197 2.99869 -0.002049 -0.005555 -0.008923 7.08724 12.94744 3.10992 0.010854 -0.000202 0.015760 5.98193 0.53143 7.85740 0.006371 0.002708 0.008288 4.57701 0.29693 7.18695 0.004393 -0.000939 0.000896 ----------------------------------------------------------------------------------- total drift: 0.000005 -0.000002 -0.000346 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2890669698 eV energy without entropy= -680.2890669698 energy(sigma->0) = -680.28906697 d Force = 0.9291012E-04[ 0.885E-04, 0.973E-04] d Energy = 0.1115686E-03-0.187E-04 d Force =-0.4678508E+00[-0.468E+00,-0.468E+00] d Ewald =-0.4678514E+00 0.609E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4815950E-03 (-0.1680520E-01) number of electron 559.9999989 magnetization augmentation part 34.7329863 magnetization free energy = -0.670634601966E+03 energy without entropy= -0.670634601966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3326374E-03 (-0.4074068E-03) number of electron 559.9999989 magnetization augmentation part 34.7327098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9071 0.9071 free energy = -0.670634934604E+03 energy without entropy= -0.670634934604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2217026E-04 (-0.1094826E-04) number of electron 559.9999989 magnetization augmentation part 34.7327734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 0.9900 1.8936 free energy = -0.670634912434E+03 energy without entropy= -0.670634912434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1834887E-05 (-0.1085337E-04) number of electron 559.9999989 magnetization augmentation part 34.7329118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.2286 0.8805 0.8805 free energy = -0.670634910599E+03 energy without entropy= -0.670634910599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1105451E-05 (-0.1812082E-05) number of electron 559.9999989 magnetization augmentation part 34.7329118 magnetization free energy = -0.670634909493E+03 energy without entropy= -0.670634909493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8823 2 -39.0859 3 -38.5097 4 -38.5361 5 -38.8823 6 -39.0859 7 -38.5361 8 -38.5097 9 -42.4597 10 -42.7350 11 -43.5109 12 -43.3492 13 -43.4618 14 -43.4618 15 -43.3492 16 -43.5109 17 -97.8347 18 -98.3778 19 -98.3979 20 -98.7870 21 -98.3778 22 -97.8347 23 -98.7870 24 -98.3979 25 -97.2151 26 -97.2524 27 -97.3488 28 -96.7832 29 -97.2151 30 -97.2524 31 -96.7832 32 -97.3488 33 -77.7277 34 -78.5995 35 -77.7524 36 -77.9807 37 -77.1441 38 -78.1153 39 -77.3778 40 -77.7423 41 -78.1960 42 -78.5076 43 -78.4946 44 -78.4084 45 -77.6438 46 -78.1600 47 -77.8110 48 -78.1298 49 -79.2434 50 -80.0306 51 -78.5375 52 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4.12391 -0.001786 -0.004252 0.001351 7.23032 3.11212 2.99848 0.007041 -0.010017 0.003125 7.08736 12.94731 3.11024 0.008627 -0.000554 0.012705 5.98214 0.53168 7.85790 0.005220 0.003124 0.007885 4.57702 0.29708 7.18730 0.010295 -0.002691 0.002718 ----------------------------------------------------------------------------------- total drift: 0.000004 -0.000001 -0.000344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2891288785 eV energy without entropy= -680.2891288785 energy(sigma->0) = -680.28912888 d Force = 0.5992662E-04[-0.572E-04, 0.177E-03] d Energy = 0.6190870E-04-0.198E-05 d Force =-0.9338032E+00[-0.933E+00,-0.935E+00] d Ewald =-0.9338019E+00-0.124E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1887203E-03 (-0.1392403E-01) number of electron 559.9999989 magnetization augmentation part 34.7322040 magnetization free energy = -0.670634721878E+03 energy without entropy= -0.670634721878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3066772E-03 (-0.3550035E-03) number of electron 559.9999989 magnetization augmentation part 34.7322869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 0.8889 free energy = -0.670635028556E+03 energy without entropy= -0.670635028556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1650642E-04 (-0.8210266E-05) number of electron 559.9999989 magnetization augmentation part 34.7322001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 1.0609 1.5434 free energy = -0.670635012049E+03 energy without entropy= -0.670635012049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4396497E-06 (-0.7428847E-05) number of electron 559.9999989 magnetization augmentation part 34.7322001 magnetization free energy = -0.670635012489E+03 energy without entropy= -0.670635012489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8824 2 -39.0863 3 -38.5099 4 -38.5360 5 -38.8824 6 -39.0863 7 -38.5360 8 -38.5099 9 -42.4605 10 -42.7341 11 -43.5118 12 -43.3484 13 -43.4622 14 -43.4622 15 -43.3484 16 -43.5118 17 -97.8356 18 -98.3781 19 -98.3985 20 -98.7874 21 -98.3781 22 -97.8356 23 -98.7874 24 -98.3985 25 -97.2145 26 -97.2534 27 -97.3487 28 -96.7835 29 -97.2145 30 -97.2534 31 -96.7835 32 -97.3487 33 -77.7289 34 -78.5999 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117 -41.6121 118 -41.3229 119 -41.6688 120 -41.6677 121 -42.4452 122 -42.0977 123 -42.3927 124 -41.5352 125 -42.1731 126 -42.3350 127 -42.3360 128 -42.1348 129 -41.5518 130 -41.5936 E-fermi : -3.4579 XC(G=0): -4.1567 alpha+bet : -3.3226 Fermi energy: -3.4578945809 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8150 2.00000 2 -31.8150 2.00000 3 -31.6016 2.00000 4 -31.6016 2.00000 5 -31.2735 2.00000 6 -31.2704 2.00000 7 -31.2310 2.00000 8 -31.2298 2.00000 9 -27.1985 2.00000 10 -27.1984 2.00000 11 -26.7889 2.00000 12 -26.7889 2.00000 13 -26.7600 2.00000 14 -26.7584 2.00000 15 -26.2535 2.00000 16 -26.2518 2.00000 17 -24.7016 2.00000 18 -24.7016 2.00000 19 -23.8398 2.00000 20 -23.8397 2.00000 21 -23.7303 2.00000 22 -23.7301 2.00000 23 -23.6188 2.00000 24 -23.5087 2.00000 25 -23.4658 2.00000 26 -23.4422 2.00000 27 -23.4096 2.00000 28 -23.3737 2.00000 29 -23.3140 2.00000 30 -23.2909 2.00000 31 -23.2216 2.00000 32 -23.2164 2.00000 33 -23.1244 2.00000 34 -23.1241 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-.677E+02 -.751E+02 0.268E+02 0.659E+02 0.717E+01 -.325E+01 0.173E+01 -.223E-03 0.515E-05 -.144E-03 ----------------------------------------------------------------------------------------------- 0.214E-05 -.196E-06 -.340E-03 0.426E-13 -.924E-13 0.247E-11 -.142E-13 -.355E-13 -.222E-14 0.185E-06 -.437E-06 -.121E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49043 8.06004 3.91502 0.000287 -0.000782 -0.004208 5.51220 8.50278 6.21050 0.001614 -0.005569 -0.004020 5.58436 13.33951 6.26059 0.001312 0.003584 0.002128 5.69187 2.59645 5.74999 -0.000781 -0.001347 0.000731 9.51300 -0.03224 6.04570 -0.000287 0.000782 0.004208 2.88940 15.58062 3.75022 -0.001614 0.005569 0.004020 2.70973 5.43135 4.21074 0.000781 0.001347 -0.000731 2.81724 10.74389 3.70014 -0.001312 -0.003584 -0.002128 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.91776 3.99381 0.73079 -0.005844 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1.41866 -0.000110 -0.007013 0.000677 8.26991 2.04391 3.43067 0.005825 -0.008063 -0.000148 7.39269 14.07938 4.12412 -0.003669 0.007160 0.002739 7.23039 3.11216 2.99833 0.008305 -0.010393 0.005628 7.08756 12.94719 3.11066 0.003312 -0.001937 0.003037 5.98238 0.53194 7.85843 -0.001391 -0.002980 0.002609 4.57713 0.29719 7.18765 0.006324 0.000135 0.002292 ----------------------------------------------------------------------------------- total drift: 0.000002 -0.000001 -0.000341 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2894590775 eV energy without entropy= -680.2894590775 energy(sigma->0) = -680.28945908 d Force = 0.2918790E-03[ 0.190E-03, 0.393E-03] d Energy = 0.3301989E-03-0.383E-04 d Force =-0.3852262E+00[-0.384E+00,-0.387E+00] d Ewald =-0.3852269E+00 0.740E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000330 1 .order -0.000292 -0.000393 -0.000190 (g-gl).g = 0.223E-02 g.g = 0.222E-02 gl.gl = 0.178E-02 g(Force) = 0.222E-02 g(Stress)= 0.000E+00 ortho =-0.208E-03 gamma = 1.25530 trial = 0.20115 opt step = 0.38968 (harmonic = 0.38968) maximal distance =0.00268503 next E = -680.289510 (d E = -0.00038) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2780657E-03 (-0.1228091E-01) number of electron 559.9999989 magnetization augmentation part 34.7315396 magnetization free energy = -0.670634733983E+03 energy without entropy= -0.670634733983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2674970E-03 (-0.3167591E-03) number of electron 559.9999989 magnetization augmentation part 34.7316599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.670635001480E+03 energy without entropy= -0.670635001480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1676389E-04 (-0.7811082E-05) number of electron 559.9999989 magnetization augmentation part 34.7315711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.0481 1.5289 free energy = -0.670634984717E+03 energy without entropy= -0.670634984717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8484349E-06 (-0.6795168E-05) number of electron 559.9999989 magnetization augmentation part 34.7315711 magnetization free energy = -0.670634985565E+03 energy without entropy= -0.670634985565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251747 Edisp (eV): -9.65466 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 104019.43460103343.66433************ -517.90507 229.36484 745.35857 Hartree113017.52056112616.98036************ -233.65379 40.90623 422.91330 E(xc) -2505.22571 -2507.46765 -2507.64674 -0.78159 0.22891 3.05982 Local ************************211346.29875 684.74401 -229.04047 -1062.44376 n-local -671.10750 -673.42402 -677.26040 -4.15928 6.31917 -2.55714 augment 150.44840 158.02500 165.95403 4.09630 -3.55571 -5.84131 Kinetic 10129.57952 10254.52854 10320.75420 69.26942 -44.55195 -101.14197 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05130 -10.63778 -8.27808 -0.81600 0.34119 0.68507 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2896448067 eV energy without entropy= -680.2896448067 energy(sigma->0) = -680.28964481 d Force = 0.1214256E-03[ 0.645E-04, 0.178E-03] d Energy = 0.1857292E-03-0.643E-04 d Force =-0.3585402E+00[-0.357E+00,-0.360E+00] d Ewald =-0.3585401E+00-0.861E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1004314E-03 (-0.3736613E-02) number of electron 559.9999989 magnetization augmentation part 34.7311289 magnetization free energy = -0.670635085148E+03 energy without entropy= -0.670635085148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7989722E-04 (-0.1056708E-03) number of electron 559.9999989 magnetization augmentation part 34.7314511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 0.9388 free energy = -0.670635165045E+03 energy without entropy= -0.670635165045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8210220E-05 (-0.3524895E-05) number of electron 559.9999989 magnetization augmentation part 34.7314511 magnetization free energy = -0.670635156835E+03 energy without entropy= -0.670635156835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8824 2 -39.0867 3 -38.5105 4 -38.5354 5 -38.8824 6 -39.0867 7 -38.5354 8 -38.5105 9 -42.4596 10 -42.7329 11 -43.5122 12 -43.3483 13 -43.4619 14 -43.4619 15 -43.3483 16 -43.5122 17 -97.8365 18 -98.3785 19 -98.3994 20 -98.7874 21 -98.3785 22 -97.8365 23 -98.7874 24 -98.3994 25 -97.2140 26 -97.2538 27 -97.3485 28 -96.7838 29 -97.2140 30 -97.2538 31 -96.7838 32 -97.3485 33 -77.7309 34 -78.5991 35 -77.7503 36 -77.9851 37 -77.1515 38 -78.1159 39 -77.3796 40 -77.7437 41 -78.1943 42 -78.5107 43 -78.4950 44 -78.4078 45 -77.6428 46 -78.1560 47 -77.8144 48 -78.1289 49 -79.2414 50 -80.0293 51 -78.5363 52 -78.8481 53 -78.3892 54 -78.0605 55 -78.2800 56 -79.0510 57 -78.6916 58 -78.8093 59 -77.6951 60 -78.5991 61 -77.7309 62 -77.9851 63 -77.7503 64 -78.1159 65 -77.1515 66 -77.7437 67 -77.3796 68 -78.5107 69 -78.1943 70 -78.4078 71 -78.4950 72 -78.1560 73 -77.6428 74 -78.1289 75 -77.8144 76 -79.2414 77 -80.0293 78 -78.8481 79 -78.5363 80 -78.0605 81 -78.3892 82 -79.0510 83 -78.2800 84 -78.8093 85 -78.6916 86 -77.6951 87 -42.4708 88 -42.7323 89 -43.7118 90 -43.6410 91 -42.2684 92 -41.9310 93 -41.5171 94 -42.3623 95 -41.3278 96 -41.6098 97 -41.6719 98 -41.6687 99 -42.0985 100 -42.4449 101 -41.5348 102 -42.3939 103 -42.3342 104 -42.1680 105 -42.1364 106 -42.3399 107 -41.5519 108 -41.5954 109 -42.4708 110 -42.7324 111 -43.7118 112 -43.6410 113 -41.9310 114 -42.2684 115 -42.3622 116 -41.5171 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2.00000 230 -5.3544 2.00000 231 -5.2486 2.00000 232 -5.2475 2.00000 233 -5.1983 2.00000 234 -5.1604 2.00000 235 -5.1340 2.00000 236 -5.1278 2.00000 237 -5.1119 2.00000 238 -5.0847 2.00000 239 -5.0558 2.00000 240 -5.0317 2.00000 241 -5.0195 2.00000 242 -4.9835 2.00000 243 -4.9099 2.00000 244 -4.8808 2.00000 245 -4.8806 2.00000 246 -4.8678 2.00000 247 -4.8665 2.00000 248 -4.8322 2.00000 249 -4.8157 2.00000 250 -4.8055 2.00000 251 -4.7973 2.00000 252 -4.7763 2.00000 253 -4.7587 2.00000 254 -4.7548 2.00000 255 -4.7149 2.00000 256 -4.7006 2.00000 257 -4.6831 2.00000 258 -4.6712 2.00000 259 -4.6547 2.00000 260 -4.6473 2.00000 261 -4.5056 2.00000 262 -4.4988 2.00000 263 -4.4606 2.00000 264 -4.4502 2.00000 265 -4.3841 2.00000 266 -4.3812 2.00000 267 -4.3546 2.00000 268 -4.3539 2.00000 269 -4.2921 2.00000 270 -4.2890 2.00000 271 -4.2416 2.00000 272 -4.2149 2.00000 273 -4.1710 2.00000 274 -4.1520 2.00000 275 -4.1330 2.00000 276 -4.1243 2.00000 277 -3.9927 2.00000 278 -3.9782 2.00000 279 -3.7130 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-0.005377 -0.002244 0.001765 8.26992 2.04382 3.43077 -0.001193 0.003002 0.004619 7.39229 14.07938 4.12445 -0.003526 0.006915 0.002684 7.23058 3.11209 2.99822 -0.000278 -0.006055 -0.004248 7.08779 12.94700 3.11112 0.000486 -0.002665 -0.002205 5.98261 0.53218 7.85908 -0.004493 -0.004534 0.000196 4.57730 0.29737 7.18812 0.002766 0.002801 0.002026 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000000 -0.000335 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2899883423 eV energy without entropy= -680.2899883423 energy(sigma->0) = -680.28998834 d Force = 0.3329892E-03[ 0.231E-03, 0.435E-03] d Energy = 0.3435356E-03-0.105E-04 d Force =-0.2813837E+00[-0.282E+00,-0.281E+00] d Ewald =-0.2813841E+00 0.386E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000344 1 .order -0.000333 -0.000435 -0.000231 (g-gl).g = 0.646E-03 g.g = 0.172E-02 gl.gl = 0.222E-02 g(Force) = 0.172E-02 g(Stress)= 0.000E+00 ortho = 0.342E-03 gamma = 0.29114 trial = 0.23886 opt step = 0.51055 (harmonic = 0.51055) maximal distance =0.00114217 next E = -680.290109 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1640272E-03 (-0.4739805E-02) number of electron 559.9999988 magnetization augmentation part 34.7306170 magnetization free energy = -0.670635001018E+03 energy without entropy= -0.670635001018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8720686E-04 (-0.1249798E-03) number of electron 559.9999988 magnetization augmentation part 34.7309958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.670635088225E+03 energy without entropy= -0.670635088225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9424439E-05 (-0.4959252E-05) number of electron 559.9999988 magnetization augmentation part 34.7309958 magnetization free energy = -0.670635078800E+03 energy without entropy= -0.670635078800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8822 2 -39.0867 3 -38.5111 4 -38.5350 5 -38.8822 6 -39.0867 7 -38.5350 8 -38.5111 9 -42.4566 10 -42.7333 11 -43.5110 12 -43.3497 13 -43.4609 14 -43.4609 15 -43.3497 16 -43.5110 17 -97.8377 18 -98.3783 19 -98.4018 20 -98.7859 21 -98.3783 22 -97.8377 23 -98.7859 24 -98.4018 25 -97.2140 26 -97.2529 27 -97.3489 28 -96.7841 29 -97.2140 30 -97.2529 31 -96.7841 32 -97.3489 33 -77.7337 34 -78.5983 35 -77.7527 36 -77.9830 37 -77.1533 38 -78.1145 39 -77.3798 40 -77.7452 41 -78.1917 42 -78.5104 43 -78.4965 44 -78.4064 45 -77.6413 46 -78.1571 47 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----------------------------------------------------------------------------------------------- 0.896E-06 0.573E-06 -.331E-03 -.497E-12 -.995E-13 0.568E-12 0.444E-14 0.897E-13 -.393E-13 0.736E-07 -.361E-06 -.204E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49103 8.06059 3.91450 0.000337 -0.000632 -0.003585 5.51253 8.50236 6.20958 0.000535 -0.005082 -0.003468 5.58455 13.33978 6.26155 0.000967 0.003950 0.001263 5.69176 2.59629 5.75031 -0.001144 -0.000951 -0.000100 9.51240 -0.03279 6.04623 -0.000337 0.000632 0.003585 2.88907 15.58104 3.75115 -0.000535 0.005082 0.003468 2.70984 5.43151 4.21041 0.001144 0.000951 0.000100 2.81705 10.74362 3.69917 -0.000967 -0.003950 -0.001263 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.91726 3.99310 0.73152 -0.003934 0.000025 0.000019 1.76490 13.03575 8.62939 0.003178 0.000441 0.008561 5.65426 0.32456 1.87732 0.007297 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-0.001223 -0.005617 0.001098 7.23074 3.11197 2.99826 -0.011678 -0.000594 -0.018732 7.08785 12.94691 3.11121 0.003294 -0.002090 0.002548 5.98260 0.53217 7.85926 -0.001111 -0.000055 0.003273 4.57738 0.29745 7.18828 0.003183 0.002590 0.002272 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000000 -0.000333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2901062830 eV energy without entropy= -680.2901062830 energy(sigma->0) = -680.29010628 d Force = 0.1176134E-03[-0.279E-04, 0.263E-03] d Energy = 0.1179407E-03-0.327E-06 d Force =-0.3210104E+00[-0.322E+00,-0.321E+00] d Ewald =-0.3210109E+00 0.539E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1452075E-04 (-0.4176735E-02) number of electron 559.9999989 magnetization augmentation part 34.7304074 magnetization free energy = -0.670635073704E+03 energy without entropy= -0.670635073704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7324720E-04 (-0.9684259E-04) number of electron 559.9999989 magnetization augmentation part 34.7307281 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.670635146951E+03 energy without entropy= -0.670635146951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4729023E-05 (-0.3218293E-05) number of electron 559.9999989 magnetization augmentation part 34.7307281 magnetization free energy = -0.670635142222E+03 energy without entropy= -0.670635142222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251751 Edisp (eV): -9.65518 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 104021.82520103346.35957************ -518.78751 230.00669 745.14859 Hartree113020.21438112619.88925************ -234.25645 41.28560 422.61517 E(xc) -2505.20519 -2507.44997 -2507.62469 -0.78174 0.22792 3.05986 Local ************************211353.07518 686.29865 -230.05867 -1061.82647 n-local -671.13586 -673.46562 -677.23920 -4.22649 6.33233 -2.57236 augment 150.44900 158.01268 165.93830 4.09392 -3.55844 -5.84645 Kinetic 10129.59953 10254.43547 10320.47614 69.33584 -44.57598 -101.17656 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05085 -10.63747 -8.27553 -0.81605 0.34248 0.68565 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-0.011170 1.09363 13.45640 3.35029 -0.005979 0.006535 0.014564 5.69733 6.89325 1.49749 0.010384 0.001035 0.000311 6.32639 8.60380 0.25049 -0.007443 -0.007913 -0.000642 6.86654 6.57497 0.57473 0.001268 0.006103 0.003923 7.74875 9.24082 0.38537 0.009287 0.003063 -0.005879 0.92949 1.61726 0.90594 -0.002231 -0.004678 0.004802 0.54809 13.28574 1.40351 0.002408 -0.000453 0.003987 2.48038 1.54543 0.80129 0.000672 -0.003238 0.002327 2.08233 13.11368 1.42072 -0.008815 0.001731 0.003807 8.26990 2.04386 3.43097 -0.001949 0.003769 0.004942 7.39195 14.07961 4.12472 -0.000936 -0.006380 0.000825 7.23070 3.11186 2.99803 -0.006966 -0.002590 -0.011807 7.08794 12.94681 3.11132 0.004741 -0.001061 0.006031 5.98258 0.53216 7.85946 0.000044 0.000600 0.004013 4.57749 0.29756 7.18845 0.002501 0.002206 0.001994 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000001 -0.000329 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2903220385 eV energy without entropy= -680.2903220385 energy(sigma->0) = -680.29032204 d Force = 0.2081279E-03[ 0.154E-03, 0.263E-03] d Energy = 0.2157555E-03-0.763E-05 d Force =-0.1262608E+01[-0.126E+01,-0.126E+01] d Ewald =-0.1262607E+01-0.246E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000216 1 .order -0.000208 -0.000263 -0.000154 (g-gl).g = 0.134E-02 g.g = 0.976E-03 gl.gl = 0.172E-02 g(Force) = 0.976E-03 g(Stress)= 0.000E+00 ortho =-0.103E-03 gamma = 0.77881 trial = 0.29320 opt step = 0.70610 (harmonic = 0.70610) maximal distance =0.00147367 next E = -680.290423 (d E = -0.00032) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2476781E-03 (-0.8286137E-02) number of electron 559.9999989 magnetization augmentation part 34.7302065 magnetization free energy = -0.670634899273E+03 energy without entropy= -0.670634899273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1471683E-03 (-0.1917301E-03) number of electron 559.9999989 magnetization augmentation part 34.7306630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 0.9329 free energy = -0.670635046442E+03 energy without entropy= -0.670635046442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1093049E-04 (-0.6202344E-05) number of electron 559.9999989 magnetization augmentation part 34.7304140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 1.0495 1.8005 free energy = -0.670635035511E+03 energy without entropy= -0.670635035511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1401284E-05 (-0.4128799E-05) number of electron 559.9999989 magnetization augmentation part 34.7304140 magnetization free energy = -0.670635034110E+03 energy without entropy= -0.670635034110E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8829 2 -39.0858 3 -38.5099 4 -38.5359 5 -38.8829 6 -39.0858 7 -38.5359 8 -38.5099 9 -42.4539 10 -42.7356 11 -43.5074 12 -43.3502 13 -43.4612 14 -43.4613 15 -43.3502 16 -43.5074 17 -97.8393 18 -98.3789 19 -98.4053 20 -98.7835 21 -98.3789 22 -97.8393 23 -98.7835 24 -98.4053 25 -97.2141 26 -97.2525 27 -97.3466 28 -96.7833 29 -97.2141 30 -97.2525 31 -96.7833 32 -97.3466 33 -77.7355 34 -78.5964 35 -77.7519 36 -77.9810 37 -77.1492 38 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-0.006319 0.000169 0.003342 8.26982 2.04399 3.43118 0.003283 -0.006092 0.001508 7.39172 14.07970 4.12490 -0.000633 -0.007332 0.000517 7.23065 3.11170 2.99771 0.000349 -0.005758 -0.001330 7.08807 12.94666 3.11147 0.006823 0.000293 0.011179 5.98256 0.53215 7.85973 0.001402 0.001257 0.005153 4.57765 0.29770 7.18869 0.001391 0.001576 0.001654 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000001 -0.000323 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2904286579 eV energy without entropy= -680.2904286579 energy(sigma->0) = -680.29042866 d Force = 0.8319737E-04[-0.499E-04, 0.216E-03] d Energy = 0.1066194E-03-0.234E-04 d Force =-0.1777322E+01[-0.178E+01,-0.178E+01] d Ewald =-0.1777321E+01-0.170E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1921814E-03 (-0.3439299E-02) number of electron 559.9999989 magnetization augmentation part 34.7307894 magnetization free energy = -0.670635227692E+03 energy without entropy= -0.670635227692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7260799E-04 (-0.8855626E-04) number of electron 559.9999989 magnetization augmentation part 34.7306237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 0.9308 free energy = -0.670635300300E+03 energy without entropy= -0.670635300300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4584152E-05 (-0.2460641E-05) number of electron 559.9999989 magnetization augmentation part 34.7306237 magnetization free energy = -0.670635295716E+03 energy without entropy= -0.670635295716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251775 Edisp (eV): -9.65538 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 104024.40049103351.04424************ -519.71587 230.76395 744.40182 Hartree113023.92010112624.04314************ -234.72599 41.70107 422.15234 E(xc) -2505.21049 -2507.45240 -2507.62654 -0.78113 0.22709 3.06064 Local ************************211360.30682 687.58365 -231.22680 -1060.60644 n-local -671.17874 -673.42681 -677.21878 -4.23860 6.35166 -2.58394 augment 150.46040 158.00917 165.92765 4.10450 -3.55843 -5.84797 Kinetic 10129.88289 10254.37354 10320.32626 69.43480 -44.60583 -101.19549 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05187 -10.63760 -8.27424 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3.66548 0.000613 -0.001782 -0.000404 1.09348 13.45730 3.35121 -0.003784 0.005513 0.009725 5.69849 6.89377 1.49755 0.003702 0.004050 0.003155 6.32644 8.60405 0.24987 0.000478 0.000430 0.000125 6.86706 6.57592 0.57527 0.003954 0.006076 -0.002059 7.74932 9.24179 0.38433 0.001480 0.002360 -0.006232 0.92935 1.61654 0.90677 -0.002338 -0.003351 0.003563 0.54818 13.28615 1.40430 0.000498 0.000193 0.004549 2.48010 1.54495 0.80173 0.000754 -0.002133 0.001646 2.08192 13.11317 1.42164 -0.003302 -0.001183 0.002287 8.26981 2.04401 3.43132 0.003519 -0.006799 0.001524 7.39157 14.07968 4.12503 -0.001888 -0.000509 0.000858 7.23062 3.11154 2.99749 0.002805 -0.006502 0.002722 7.08823 12.94657 3.11168 0.003366 -0.000016 0.005338 5.98256 0.53215 7.85996 0.000046 -0.001592 0.003433 4.57776 0.29782 7.18885 -0.000054 0.001171 0.001130 ----------------------------------------------------------------------------------- total drift: -0.000001 0.000002 -0.000321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2906730288 eV energy without entropy= -680.2906730288 energy(sigma->0) = -680.29067303 d Force = 0.2323948E-03[ 0.182E-03, 0.283E-03] d Energy = 0.2443709E-03-0.120E-04 d Force =-0.2157947E+01[-0.216E+01,-0.216E+01] d Ewald =-0.2157946E+01-0.443E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000244 1 .order -0.000232 -0.000283 -0.000182 (g-gl).g = 0.114E-02 g.g = 0.140E-02 gl.gl = 0.976E-03 g(Force) = 0.140E-02 g(Stress)= 0.000E+00 ortho =-0.121E-03 gamma = 1.16663 trial = 0.22449 opt step = 0.62494 (harmonic = 0.62494) maximal distance =0.00170791 next E = -680.290823 (d E = -0.00039) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4604974E-04 (-0.1081207E-01) number of electron 559.9999990 magnetization augmentation part 34.7316541 magnetization free energy = -0.670635254251E+03 energy without entropy= -0.670635254251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2175357E-03 (-0.2643261E-03) number of electron 559.9999990 magnetization augmentation part 34.7312262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.670635471786E+03 energy without entropy= -0.670635471786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1371263E-04 (-0.8003327E-05) number of electron 559.9999990 magnetization augmentation part 34.7313175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 1.0693 1.8332 free energy = -0.670635458074E+03 energy without entropy= -0.670635458074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1446395E-05 (-0.4738587E-05) number of electron 559.9999990 magnetization augmentation part 34.7313175 magnetization free energy = -0.670635456627E+03 energy without entropy= -0.670635456627E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8834 2 -39.0853 3 -38.5097 4 -38.5356 5 -38.8834 6 -39.0853 7 -38.5356 8 -38.5097 9 -42.4579 10 -42.7343 11 -43.5056 12 -43.3468 13 -43.4611 14 -43.4611 15 -43.3468 16 -43.5056 17 -97.8372 18 -98.3804 19 -98.4000 20 -98.7846 21 -98.3804 22 -97.8372 23 -98.7846 24 -98.4000 25 -97.2142 26 -97.2552 27 -97.3436 28 -96.7825 29 -97.2142 30 -97.2552 31 -96.7825 32 -97.3436 33 -77.7333 34 -78.5974 35 -77.7437 36 -77.9814 37 -77.1531 38 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-0.004120 0.000353 8.26979 2.04405 3.43159 0.003759 -0.007885 0.001660 7.39129 14.07964 4.12525 -0.004363 0.012395 0.001606 7.23056 3.11124 2.99711 0.007485 -0.007911 0.010258 7.08851 12.94641 3.11207 -0.002904 -0.000730 -0.005366 5.98255 0.53216 7.86037 -0.002597 -0.006800 0.000231 4.57796 0.29801 7.18915 -0.002719 0.000586 0.000162 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 -0.000315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2908032075 eV energy without entropy= -680.2908032075 energy(sigma->0) = -680.29080321 d Force = 0.1057853E-03[-0.112E-03, 0.324E-03] d Energy = 0.1301787E-03-0.244E-04 d Force =-0.3849578E+01[-0.385E+01,-0.385E+01] d Ewald =-0.3849580E+01 0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1970865E-04 (-0.7141370E-03) number of electron 559.9999989 magnetization augmentation part 34.7312019 magnetization free energy = -0.670635438365E+03 energy without entropy= -0.670635438365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1497573E-04 (-0.1709591E-04) number of electron 559.9999989 magnetization augmentation part 34.7312773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 0.8878 free energy = -0.670635453341E+03 energy without entropy= -0.670635453341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.9513460E-06 (-0.2732927E-06) number of electron 559.9999989 magnetization augmentation part 34.7312773 magnetization free energy = -0.670635452390E+03 energy without entropy= -0.670635452390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251783 Edisp (eV): -9.65535 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 104026.34799103353.98124************ -520.16619 231.04236 743.93750 Hartree113026.37240112626.74308************ -234.91101 41.91750 421.90585 E(xc) -2505.22271 -2507.46202 -2507.63683 -0.78070 0.22655 3.06066 Local ************************211364.69107 688.11574 -231.73619 -1059.90686 n-local -671.19797 -673.41995 -677.23306 -4.22969 6.35790 -2.59120 augment 150.47444 158.01282 165.92988 4.11253 -3.55814 -5.84891 Kinetic 10130.05841 10254.35934 10320.31558 69.49693 -44.61095 -101.20459 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05308 -10.63835 -8.27438 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2908068823 eV energy without entropy= -680.2908068823 energy(sigma->0) = -680.29080688 d Force = 0.9967411E-05[-0.895E-05, 0.289E-04] d Energy = 0.3674717E-05 0.629E-05 d Force = 0.9908802E+00[ 0.991E+00, 0.991E+00] d Ewald = 0.9908807E+00-0.466E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2611736E-03 (-0.3847144E-02) number of electron 559.9999990 magnetization augmentation part 34.7317011 magnetization free energy = -0.670635714515E+03 energy without entropy= -0.670635714515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8267143E-04 (-0.1023538E-03) number of electron 559.9999990 magnetization augmentation part 34.7314475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9651 0.9651 free energy = -0.670635797186E+03 energy without entropy= -0.670635797186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7517265E-05 (-0.2915827E-05) number of electron 559.9999990 magnetization augmentation part 34.7314475 magnetization free energy = -0.670635789669E+03 energy without entropy= -0.670635789669E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8833 2 -39.0849 3 -38.5092 4 -38.5357 5 -38.8833 6 -39.0849 7 -38.5357 8 -38.5092 9 -42.4574 10 -42.7348 11 -43.5061 12 -43.3477 13 -43.4605 14 -43.4605 15 -43.3477 16 -43.5061 17 -97.8375 18 -98.3801 19 -98.4000 20 -98.7843 21 -98.3801 22 -97.8375 23 -98.7843 24 -98.4000 25 -97.2146 26 -97.2550 27 -97.3437 28 -96.7832 29 -97.2146 30 -97.2550 31 -96.7832 32 -97.3437 33 -77.7317 34 -78.5968 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-.678E+02 -.751E+02 0.269E+02 0.661E+02 0.717E+01 -.326E+01 0.173E+01 -.141E-03 0.280E-03 -.374E-03 ----------------------------------------------------------------------------------------------- -.179E-05 0.215E-05 -.317E-03 -.185E-12 0.302E-12 -.340E-11 0.711E-14 -.400E-14 0.213E-13 0.317E-07 -.122E-06 0.770E-06 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49164 8.06108 3.91341 -0.001008 0.001065 -0.003736 5.51292 8.50122 6.20806 -0.001362 -0.001687 -0.002890 5.58474 13.34059 6.26275 -0.003003 0.001812 0.001507 5.69144 2.59599 5.75064 -0.001546 0.000131 -0.000152 9.51179 -0.03328 6.04731 0.001008 -0.001065 0.003736 2.88868 15.58218 3.75267 0.001362 0.001687 0.002890 2.71016 5.43181 4.21009 0.001546 -0.000131 0.000152 2.81686 10.74281 3.69798 0.003003 -0.001812 -0.001507 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.91631 3.99219 0.73222 0.001386 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-0.002456 0.001534 8.26984 2.04396 3.43166 -0.000569 -0.000360 0.004171 7.39119 14.07976 4.12531 -0.003274 0.005946 0.000675 7.23064 3.11108 2.99715 -0.001804 -0.003375 -0.002169 7.08854 12.94637 3.11210 -0.001594 -0.000273 -0.002995 5.98253 0.53209 7.86046 0.000459 -0.003282 0.002723 4.57797 0.29806 7.18922 0.000034 -0.000885 0.000839 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 -0.000316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2910462084 eV energy without entropy= -680.2910462084 energy(sigma->0) = -680.29104621 d Force = 0.2367170E-03[ 0.171E-03, 0.302E-03] d Energy = 0.2393262E-03-0.261E-05 d Force =-0.2484573E+01[-0.248E+01,-0.248E+01] d Ewald =-0.2484572E+01-0.162E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000239 1 .order -0.000237 -0.000302 -0.000171 (g-gl).g = 0.892E-03 g.g = 0.101E-02 gl.gl = 0.140E-02 g(Force) = 0.101E-02 g(Stress)= 0.000E+00 ortho = 0.869E-04 gamma = 0.63587 trial = 0.28396 opt step = 0.65346 (harmonic = 0.65346) maximal distance =0.00139126 next E = -680.291155 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1237832E-03 (-0.6392390E-02) number of electron 559.9999991 magnetization augmentation part 34.7322114 magnetization free energy = -0.670635920969E+03 energy without entropy= -0.670635920969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1217724E-03 (-0.1617324E-03) number of electron 559.9999991 magnetization augmentation part 34.7318418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 1.0298 free energy = -0.670636042742E+03 energy without entropy= -0.670636042742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1063300E-04 (-0.5612760E-05) number of electron 559.9999991 magnetization augmentation part 34.7319075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 1.0513 1.8884 free energy = -0.670636032109E+03 energy without entropy= -0.670636032109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1082633E-05 (-0.3322896E-05) number of electron 559.9999991 magnetization augmentation part 34.7319075 magnetization free energy = -0.670636031026E+03 energy without entropy= -0.670636031026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251775 Edisp (eV): -9.65513 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 104031.44294103359.88577************ -520.41262 231.46277 743.70402 Hartree113031.79886112632.83747************ -234.75052 42.16514 421.67812 E(xc) -2505.23869 -2507.47663 -2507.65453 -0.78123 0.22611 3.06044 Local ************************211375.62643 688.16932 -232.39028 -1059.41961 n-local -671.21689 -673.42396 -677.23643 -4.26439 6.37689 -2.58908 augment 150.47925 158.01550 165.94187 4.11429 -3.55887 -5.84956 Kinetic 10130.12920 10254.39388 10320.51295 69.60154 -44.63723 -101.20196 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05482 -10.63930 -8.27580 -0.81495 0.34392 0.68651 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2911599620 eV energy without entropy= -680.2911599620 energy(sigma->0) = -680.29115996 d Force = 0.9986356E-04[-0.228E-04, 0.223E-03] d Energy = 0.1137536E-03-0.139E-04 d Force =-0.3233044E+01[-0.323E+01,-0.323E+01] d Ewald =-0.3233044E+01 0.349E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1556962E-03 (-0.3397527E-02) number of electron 559.9999991 magnetization augmentation part 34.7319761 magnetization free energy = -0.670636187805E+03 energy without entropy= -0.670636187805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7027033E-04 (-0.8765189E-04) number of electron 559.9999991 magnetization augmentation part 34.7319824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.670636258075E+03 energy without entropy= -0.670636258075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5211296E-05 (-0.2118390E-05) number of electron 559.9999991 magnetization augmentation part 34.7319824 magnetization free energy = -0.670636252864E+03 energy without entropy= -0.670636252864E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8824 2 -39.0838 3 -38.5076 4 -38.5362 5 -38.8824 6 -39.0838 7 -38.5362 8 -38.5076 9 -42.4566 10 -42.7357 11 -43.5069 12 -43.3507 13 -43.4589 14 -43.4589 15 -43.3506 16 -43.5069 17 -97.8362 18 -98.3801 19 -98.3959 20 -98.7852 21 -98.3801 22 -97.8362 23 -98.7852 24 -98.3959 25 -97.2151 26 -97.2550 27 -97.3435 28 -96.7842 29 -97.2151 30 -97.2550 31 -96.7842 32 -97.3435 33 -77.7275 34 -78.5970 35 -77.7522 36 -77.9838 37 -77.1484 38 -78.1151 39 -77.3801 40 -77.7463 41 -78.1870 42 -78.5078 43 -78.4931 44 -78.4066 45 -77.6424 46 -78.1597 47 -77.8106 48 -78.1273 49 -79.2410 50 -80.0312 51 -78.5331 52 -78.8482 53 -78.3892 54 -78.0599 55 -78.2806 56 -79.0486 57 -78.6906 58 -78.8086 59 -77.6982 60 -78.5970 61 -77.7275 62 -77.9838 63 -77.7522 64 -78.1151 65 -77.1484 66 -77.7463 67 -77.3801 68 -78.5078 69 -78.1870 70 -78.4066 71 -78.4931 72 -78.1597 73 -77.6424 74 -78.1273 75 -77.8106 76 -79.2410 77 -80.0312 78 -78.8482 79 -78.5331 80 -78.0599 81 -78.3892 82 -79.0486 83 -78.2806 84 -78.8086 85 -78.6906 86 -77.6982 87 -42.4690 88 -42.7325 89 -43.7129 90 -43.6440 91 -42.2646 92 -41.9282 93 -41.5169 94 -42.3664 95 -41.3231 96 -41.6081 97 -41.6726 98 -41.6679 99 -42.0993 100 -42.4422 101 -41.5365 102 -42.3921 103 -42.3302 104 -42.1670 105 -42.1366 106 -42.3408 107 -41.5564 108 -41.5977 109 -42.4690 110 -42.7326 111 -43.7129 112 -43.6440 113 -41.9282 114 -42.2646 115 -42.3664 116 -41.5169 117 -41.6080 118 -41.3231 119 -41.6679 120 -41.6726 121 -42.4422 122 -42.0993 123 -42.3921 124 -41.5365 125 -42.1670 126 -42.3302 127 -42.3408 128 -42.1366 129 -41.5564 130 -41.5977 E-fermi : -3.4572 XC(G=0): -4.1544 alpha+bet : -3.3226 Fermi energy: -3.4572233413 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8126 2.00000 2 -31.8126 2.00000 3 -31.6015 2.00000 4 -31.6015 2.00000 5 -31.2736 2.00000 6 -31.2705 2.00000 7 -31.2288 2.00000 8 -31.2276 2.00000 9 -27.1966 2.00000 10 -27.1965 2.00000 11 -26.7845 2.00000 12 -26.7844 2.00000 13 -26.7622 2.00000 14 -26.7605 2.00000 15 -26.2533 2.00000 16 -26.2515 2.00000 17 -24.7012 2.00000 18 -24.7012 2.00000 19 -23.8398 2.00000 20 -23.8397 2.00000 21 -23.7284 2.00000 22 -23.7283 2.00000 23 -23.6173 2.00000 24 -23.5077 2.00000 25 -23.4633 2.00000 26 -23.4406 2.00000 27 -23.4075 2.00000 28 -23.3724 2.00000 29 -23.3109 2.00000 30 -23.2883 2.00000 31 -23.2194 2.00000 32 -23.2143 2.00000 33 -23.1268 2.00000 34 -23.1265 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-0.000247 0.003409 8.26986 2.04386 3.43205 -0.004241 0.005606 0.005821 7.39078 14.08001 4.12557 -0.001836 -0.001795 -0.000763 7.23065 3.11059 2.99685 -0.009018 0.000902 -0.011586 7.08876 12.94620 3.11237 -0.000548 0.000830 -0.000620 5.98250 0.53193 7.86095 0.003567 -0.000657 0.004561 4.57814 0.29825 7.18954 0.000330 -0.001905 0.001194 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 -0.000312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2913586348 eV energy without entropy= -680.2913586348 energy(sigma->0) = -680.29135863 d Force = 0.1914902E-03[ 0.174E-03, 0.209E-03] d Energy = 0.1986728E-03-0.718E-05 d Force =-0.2181771E+01[-0.218E+01,-0.218E+01] d Ewald =-0.2181770E+01-0.925E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000199 1 .order -0.000191 -0.000209 -0.000174 (g-gl).g = 0.122E-02 g.g = 0.107E-02 gl.gl = 0.101E-02 g(Force) = 0.107E-02 g(Stress)= 0.000E+00 ortho =-0.617E-04 gamma = 1.20401 trial = 0.20917 opt step = 0.83670 (harmonic = 1.23650) maximal distance =0.00249147 next E = -680.291778 (d E = -0.00062) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2453443E-03 (-0.3029258E-01) number of electron 559.9999993 magnetization augmentation part 34.7319793 magnetization free energy = -0.670636012731E+03 energy without entropy= -0.670636012731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6053142E-03 (-0.7425538E-03) number of electron 559.9999993 magnetization augmentation part 34.7321084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 free energy = -0.670636618045E+03 energy without entropy= -0.670636618045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4128236E-04 (-0.1955280E-04) number of electron 559.9999993 magnetization augmentation part 34.7318610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 1.0913 1.4209 free energy = -0.670636576763E+03 energy without entropy= -0.670636576763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6946706E-05 (-0.1133127E-04) number of electron 559.9999993 magnetization augmentation part 34.7317733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.9254 0.9713 0.9713 free energy = -0.670636569816E+03 energy without entropy= -0.670636569816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.6427581E-07 (-0.1583232E-05) number of electron 559.9999993 magnetization augmentation part 34.7317733 magnetization free energy = -0.670636569752E+03 energy without entropy= -0.670636569752E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8791 2 -39.0820 3 -38.5041 4 -38.5359 5 -38.8791 6 -39.0820 7 -38.5359 8 -38.5041 9 -42.4536 10 -42.7363 11 -43.5087 12 -43.3508 13 -43.4608 14 -43.4608 15 -43.3508 16 -43.5087 17 -97.8351 18 -98.3788 19 -98.3941 20 -98.7861 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104041.97393103371.15113************ -520.39923 231.31636 743.18449 Hartree113042.06694112644.38131************ -234.74202 42.31443 421.48542 E(xc) -2505.23693 -2507.47482 -2507.65911 -0.78075 0.22653 3.05780 Local ************************211400.44390 688.14857 -232.45414 -1058.74566 n-local -671.19709 -673.45274 -677.29566 -4.27704 6.36764 -2.60356 augment 150.46402 158.00354 165.95813 4.11426 -3.55930 -5.84967 Kinetic 10129.88801 10254.29749 10320.91236 69.60463 -44.64807 -101.13275 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05537 -10.63715 -8.27676 -0.81445 0.34575 0.68749 ------------------------------------------------------------------------------------- Total -0.45359 0.10920 -2.77648 0.85397 -0.09079 0.08355 in kB -0.20496 0.04934 -1.25458 0.38588 -0.04103 0.03775 external pressure = -0.47 kB Pullay stress = 0.00 kB VOLUME and 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-0.003615 -0.002295 0.92889 1.61449 0.90904 -0.006155 -0.003962 0.004737 0.54796 13.28703 1.40678 -0.003786 0.002618 0.005252 2.47939 1.54363 0.80289 0.001468 -0.003316 0.001737 2.08090 13.11164 1.42412 0.000863 0.002994 0.006346 8.26978 2.04391 3.43265 0.001720 -0.005491 0.001104 7.39023 14.08035 4.12587 0.000518 -0.013150 -0.002475 7.23042 3.11004 2.99618 0.003150 -0.003313 0.004296 7.08898 12.94599 3.11263 0.003562 0.002667 0.007614 5.98254 0.53173 7.86164 0.002908 -0.001877 0.003192 4.57840 0.29842 7.18997 -0.007834 0.001445 -0.000180 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000002 -0.000302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2916057552 eV energy without entropy= -680.2916057552 energy(sigma->0) = -680.29160576 d Force = 0.2494459E-03[-0.225E-04, 0.521E-03] d Energy = 0.2471205E-03 0.233E-05 d Force =-0.6542632E+01[-0.654E+01,-0.654E+01] d Ewald =-0.6542631E+01-0.512E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4635662E-04 (-0.3667945E-02) number of electron 559.9999993 magnetization augmentation part 34.7314798 magnetization free energy = -0.670636616173E+03 energy without entropy= -0.670636616173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8309587E-04 (-0.9539491E-04) number of electron 559.9999993 magnetization augmentation part 34.7317169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 0.9435 free energy = -0.670636699268E+03 energy without entropy= -0.670636699268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5140297E-05 (-0.2047134E-05) number of electron 559.9999993 magnetization augmentation part 34.7317169 magnetization free energy = -0.670636694128E+03 energy without entropy= -0.670636694128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8785 2 -39.0818 3 -38.5033 4 -38.5358 5 -38.8785 6 -39.0818 7 -38.5358 8 -38.5033 9 -42.4535 10 -42.7362 11 -43.5094 12 -43.3497 13 -43.4606 14 -43.4606 15 -43.3497 16 -43.5094 17 -97.8347 18 -98.3784 19 -98.3940 20 -98.7861 21 -98.3784 22 -97.8347 23 -98.7861 24 -98.3940 25 -97.2158 26 -97.2542 27 -97.3397 28 -96.7821 29 -97.2158 30 -97.2542 31 -96.7821 32 -97.3397 33 -77.7251 34 -78.5968 35 -77.7522 36 -77.9845 37 -77.1505 38 -78.1156 39 -77.3752 40 -77.7429 41 -78.1883 42 -78.5082 43 -78.4940 44 -78.4085 45 -77.6393 46 -78.1562 47 -77.8044 48 -78.1280 49 -79.2429 50 -80.0337 51 -78.5282 52 -78.8476 53 -78.3891 54 -78.0565 55 -78.2811 56 -79.0495 57 -78.6881 58 -78.8074 59 -77.6972 60 -78.5968 61 -77.7251 62 -77.9845 63 -77.7522 64 -78.1156 65 -77.1505 66 -77.7429 67 -77.3752 68 -78.5082 69 -78.1883 70 -78.4085 71 -78.4940 72 -78.1562 73 -77.6393 74 -78.1280 75 -77.8044 76 -79.2429 77 -80.0337 78 -78.8476 79 -78.5282 80 -78.0565 81 -78.3891 82 -79.0495 83 -78.2811 84 -78.8074 85 -78.6881 86 -77.6972 87 -42.4756 88 -42.7401 89 -43.7163 90 -43.6468 91 -42.2597 92 -41.9299 93 -41.5064 94 -42.3635 95 -41.3241 96 -41.6055 97 -41.6760 98 -41.6641 99 -42.0993 100 -42.4429 101 -41.5353 102 -42.3944 103 -42.3262 104 -42.1703 105 -42.1340 106 -42.3342 107 -41.5549 108 -41.5987 109 -42.4756 110 -42.7401 111 -43.7163 112 -43.6468 113 -41.9299 114 -42.2597 115 -42.3634 116 -41.5064 117 -41.6055 118 -41.3241 119 -41.6641 120 -41.6760 121 -42.4429 122 -42.0993 123 -42.3944 124 -41.5353 125 -42.1703 126 -42.3262 127 -42.3342 128 -42.1340 129 -41.5549 130 -41.5987 E-fermi : -3.4557 XC(G=0): -4.1530 alpha+bet : -3.3226 Fermi energy: -3.4556784026 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8106 2.00000 2 -31.8106 2.00000 3 -31.5976 2.00000 4 -31.5976 2.00000 5 -31.2732 2.00000 6 -31.2701 2.00000 7 -31.2246 2.00000 8 -31.2234 2.00000 9 -27.1981 2.00000 10 -27.1979 2.00000 11 -26.7811 2.00000 12 -26.7811 2.00000 13 -26.7599 2.00000 14 -26.7583 2.00000 15 -26.2504 2.00000 16 -26.2486 2.00000 17 -24.7038 2.00000 18 -24.7038 2.00000 19 -23.8457 2.00000 20 -23.8456 2.00000 21 -23.7299 2.00000 22 -23.7298 2.00000 23 -23.6160 2.00000 24 -23.5064 2.00000 25 -23.4594 2.00000 26 -23.4396 2.00000 27 -23.4041 2.00000 28 -23.3715 2.00000 29 -23.3067 2.00000 30 -23.2846 2.00000 31 -23.2198 2.00000 32 -23.2147 2.00000 33 -23.1276 2.00000 34 -23.1273 2.00000 35 -23.0176 2.00000 36 -23.0094 2.00000 37 -22.8152 2.00000 38 -22.8131 2.00000 39 -22.8126 2.00000 40 -22.8116 2.00000 41 -22.7213 2.00000 42 -22.7177 2.00000 43 -22.6744 2.00000 44 -22.6731 2.00000 45 -22.6524 2.00000 46 -22.6480 2.00000 47 -22.6072 2.00000 48 -22.6026 2.00000 49 -22.5446 2.00000 50 -22.5432 2.00000 51 -22.4604 2.00000 52 -22.4552 2.00000 53 -22.4213 2.00000 54 -22.4211 2.00000 55 -22.2271 2.00000 56 -22.2265 2.00000 57 -22.1142 2.00000 58 -22.1135 2.00000 59 -22.0380 2.00000 60 -22.0354 2.00000 61 -21.9754 2.00000 62 -21.9734 2.00000 63 -17.0491 2.00000 64 -17.0487 2.00000 65 -16.8987 2.00000 66 -16.8959 2.00000 67 -16.8441 2.00000 68 -16.8440 2.00000 69 -16.4345 2.00000 70 -16.4332 2.00000 71 -15.3895 2.00000 72 -15.3877 2.00000 73 -15.3069 2.00000 74 -15.3063 2.00000 75 -15.2610 2.00000 76 -15.2603 2.00000 77 -15.1253 2.00000 78 -15.1249 2.00000 79 -15.0838 2.00000 80 -15.0835 2.00000 81 -15.0709 2.00000 82 -15.0706 2.00000 83 -14.8559 2.00000 84 -14.8310 2.00000 85 -14.8061 2.00000 86 -14.7977 2.00000 87 -14.7761 2.00000 88 -14.7601 2.00000 89 -14.7551 2.00000 90 -14.7472 2.00000 91 -14.7440 2.00000 92 -14.7374 2.00000 93 -14.7090 2.00000 94 -14.6869 2.00000 95 -12.9281 2.00000 96 -12.9210 2.00000 97 -12.6991 2.00000 98 -12.6848 2.00000 99 -12.5271 2.00000 100 -12.5068 2.00000 101 -12.3334 2.00000 102 -12.3238 2.00000 103 -12.0032 2.00000 104 -11.9875 2.00000 105 -11.7214 2.00000 106 -11.7113 2.00000 107 -11.5031 2.00000 108 -11.4824 2.00000 109 -11.4660 2.00000 110 -11.4105 2.00000 111 -11.4044 2.00000 112 -11.3482 2.00000 113 -11.2229 2.00000 114 -11.1463 2.00000 115 -11.1299 2.00000 116 -10.9968 2.00000 117 -10.7770 2.00000 118 -10.7664 2.00000 119 -10.7207 2.00000 120 -10.7062 2.00000 121 -10.6029 2.00000 122 -10.6029 2.00000 123 -10.5251 2.00000 124 -10.4860 2.00000 125 -10.3695 2.00000 126 -10.3619 2.00000 127 -10.3587 2.00000 128 -10.3370 2.00000 129 -10.2344 2.00000 130 -10.2288 2.00000 131 -10.0762 2.00000 132 -9.9517 2.00000 133 -9.9324 2.00000 134 -9.9242 2.00000 135 -9.9100 2.00000 136 -9.8677 2.00000 137 -9.8505 2.00000 138 -9.7858 2.00000 139 -9.7484 2.00000 140 -9.6226 2.00000 141 -9.4854 2.00000 142 -9.4618 2.00000 143 -9.3701 2.00000 144 -9.3683 2.00000 145 -9.3014 2.00000 146 -9.2957 2.00000 147 -9.2856 2.00000 148 -9.2836 2.00000 149 -8.9810 2.00000 150 -8.8728 2.00000 151 -8.8268 2.00000 152 -8.7573 2.00000 153 -8.7571 2.00000 154 -8.6323 2.00000 155 -8.6215 2.00000 156 -8.5915 2.00000 157 -8.5847 2.00000 158 -8.5192 2.00000 159 -8.3312 2.00000 160 -8.2279 2.00000 161 -8.1834 2.00000 162 -8.1734 2.00000 163 -8.1698 2.00000 164 -8.0860 2.00000 165 -7.8686 2.00000 166 -7.8604 2.00000 167 -7.5596 2.00000 168 -7.5399 2.00000 169 -7.3713 2.00000 170 -7.3614 2.00000 171 -7.2770 2.00000 172 -7.2424 2.00000 173 -7.1765 2.00000 174 -7.1696 2.00000 175 -7.1083 2.00000 176 -7.0934 2.00000 177 -7.0492 2.00000 178 -7.0222 2.00000 179 -7.0145 2.00000 180 -6.8838 2.00000 181 -6.8786 2.00000 182 -6.8313 2.00000 183 -6.8173 2.00000 184 -6.8017 2.00000 185 -6.7776 2.00000 186 -6.7394 2.00000 187 -6.7160 2.00000 188 -6.7087 2.00000 189 -6.6939 2.00000 190 -6.6700 2.00000 191 -6.6039 2.00000 192 -6.5849 2.00000 193 -6.5489 2.00000 194 -6.5290 2.00000 195 -6.4944 2.00000 196 -6.4866 2.00000 197 -6.4344 2.00000 198 -6.4206 2.00000 199 -6.3874 2.00000 200 -6.3661 2.00000 201 -6.3583 2.00000 202 -6.3465 2.00000 203 -6.3123 2.00000 204 -6.2936 2.00000 205 -6.2242 2.00000 206 -6.1999 2.00000 207 -6.1589 2.00000 208 -6.1420 2.00000 209 -6.0877 2.00000 210 -6.0666 2.00000 211 -6.0277 2.00000 212 -5.9971 2.00000 213 -5.9950 2.00000 214 -5.9403 2.00000 215 -5.9093 2.00000 216 -5.9003 2.00000 217 -5.8192 2.00000 218 -5.7629 2.00000 219 -5.7038 2.00000 220 -5.6918 2.00000 221 -5.6452 2.00000 222 -5.6450 2.00000 223 -5.6173 2.00000 224 -5.5504 2.00000 225 -5.5299 2.00000 226 -5.4882 2.00000 227 -5.4831 2.00000 228 -5.4431 2.00000 229 -5.4351 2.00000 230 -5.3667 2.00000 231 -5.2316 2.00000 232 -5.2217 2.00000 233 -5.2003 2.00000 234 -5.1964 2.00000 235 -5.1710 2.00000 236 -5.1421 2.00000 237 -5.0883 2.00000 238 -5.0618 2.00000 239 -5.0400 2.00000 240 -5.0349 2.00000 241 -4.9905 2.00000 242 -4.9805 2.00000 243 -4.9383 2.00000 244 -4.9243 2.00000 245 -4.8805 2.00000 246 -4.8673 2.00000 247 -4.8637 2.00000 248 -4.8470 2.00000 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300 3.2081 0.00000 301 3.2157 0.00000 302 3.2703 0.00000 303 3.2772 0.00000 304 3.3222 0.00000 305 3.3350 0.00000 306 3.3698 0.00000 307 3.4599 0.00000 308 3.4904 0.00000 309 3.5070 0.00000 310 3.5462 0.00000 311 3.5724 0.00000 312 3.5740 0.00000 313 3.6230 0.00000 314 3.6418 0.00000 315 3.7248 0.00000 316 3.7358 0.00000 317 3.7979 0.00000 318 3.8520 0.00000 319 3.8771 0.00000 320 3.9653 0.00000 321 3.9684 0.00000 322 3.9827 0.00000 323 4.0076 0.00000 324 4.0332 0.00000 325 4.0793 0.00000 326 4.1296 0.00000 327 4.1590 0.00000 328 4.1599 0.00000 329 4.1716 0.00000 330 4.2363 0.00000 331 4.2418 0.00000 332 4.2643 0.00000 333 4.2902 0.00000 334 4.3054 0.00000 335 4.3464 0.00000 336 4.3865 0.00000 337 4.3947 0.00000 338 4.4061 0.00000 339 4.4143 0.00000 340 4.4923 0.00000 341 4.4975 0.00000 342 4.5146 0.00000 343 4.5555 0.00000 344 4.5579 0.00000 345 4.6141 0.00000 346 4.6180 0.00000 347 4.6351 0.00000 348 4.6671 0.00000 349 4.6690 0.00000 350 4.6877 0.00000 351 4.7105 0.00000 352 4.7332 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -31.8106 2.00000 2 -31.8106 2.00000 3 -31.5976 2.00000 4 -31.5976 2.00000 5 -31.2732 2.00000 6 -31.2702 2.00000 7 -31.2246 2.00000 8 -31.2234 2.00000 9 -27.1980 2.00000 10 -27.1979 2.00000 11 -26.7811 2.00000 12 -26.7810 2.00000 13 -26.7599 2.00000 14 -26.7583 2.00000 15 -26.2506 2.00000 16 -26.2488 2.00000 17 -24.7038 2.00000 18 -24.7038 2.00000 19 -23.8460 2.00000 20 -23.8459 2.00000 21 -23.7313 2.00000 22 -23.7308 2.00000 23 -23.6158 2.00000 24 -23.5076 2.00000 25 -23.4705 2.00000 26 -23.4373 2.00000 27 -23.4049 2.00000 28 -23.3667 2.00000 29 -23.3060 2.00000 30 -23.2633 2.00000 31 -23.2200 2.00000 32 -23.2174 2.00000 33 -23.1278 2.00000 34 -23.1276 2.00000 35 -23.0175 2.00000 36 -23.0093 2.00000 37 -22.8262 2.00000 38 -22.8142 2.00000 39 -22.8139 2.00000 40 -22.8110 2.00000 41 -22.7249 2.00000 42 -22.7217 2.00000 43 -22.6760 2.00000 44 -22.6726 2.00000 45 -22.6533 2.00000 46 -22.6495 2.00000 47 -22.6030 2.00000 48 -22.6000 2.00000 49 -22.5418 2.00000 50 -22.5402 2.00000 51 -22.4556 2.00000 52 -22.4522 2.00000 53 -22.4230 2.00000 54 -22.4228 2.00000 55 -22.2272 2.00000 56 -22.2268 2.00000 57 -22.1147 2.00000 58 -22.1138 2.00000 59 -22.0385 2.00000 60 -22.0366 2.00000 61 -21.9758 2.00000 62 -21.9735 2.00000 63 -17.0495 2.00000 64 -17.0484 2.00000 65 -16.9178 2.00000 66 -16.9153 2.00000 67 -16.8230 2.00000 68 -16.8229 2.00000 69 -16.4336 2.00000 70 -16.4330 2.00000 71 -15.3909 2.00000 72 -15.3895 2.00000 73 -15.3080 2.00000 74 -15.3075 2.00000 75 -15.2625 2.00000 76 -15.2620 2.00000 77 -15.1241 2.00000 78 -15.1238 2.00000 79 -15.0838 2.00000 80 -15.0833 2.00000 81 -15.0723 2.00000 82 -15.0714 2.00000 83 -14.8554 2.00000 84 -14.8316 2.00000 85 -14.8061 2.00000 86 -14.7972 2.00000 87 -14.7748 2.00000 88 -14.7591 2.00000 89 -14.7547 2.00000 90 -14.7477 2.00000 91 -14.7444 2.00000 92 -14.7372 2.00000 93 -14.7089 2.00000 94 -14.6870 2.00000 95 -12.9276 2.00000 96 -12.9197 2.00000 97 -12.6813 2.00000 98 -12.6673 2.00000 99 -12.5295 2.00000 100 -12.5051 2.00000 101 -12.3276 2.00000 102 -12.3267 2.00000 103 -12.0250 2.00000 104 -12.0219 2.00000 105 -11.7252 2.00000 106 -11.7157 2.00000 107 -11.5057 2.00000 108 -11.4812 2.00000 109 -11.4709 2.00000 110 -11.4058 2.00000 111 -11.4048 2.00000 112 -11.3576 2.00000 113 -11.2250 2.00000 114 -11.1383 2.00000 115 -11.1255 2.00000 116 -10.9957 2.00000 117 -10.7920 2.00000 118 -10.7794 2.00000 119 -10.7086 2.00000 120 -10.7029 2.00000 121 -10.6053 2.00000 122 -10.6037 2.00000 123 -10.5205 2.00000 124 -10.5170 2.00000 125 -10.3742 2.00000 126 -10.3448 2.00000 127 -10.3430 2.00000 128 -10.3309 2.00000 129 -10.2179 2.00000 130 -10.2146 2.00000 131 -10.0949 2.00000 132 -9.9681 2.00000 133 -9.9204 2.00000 134 -9.9121 2.00000 135 -9.8982 2.00000 136 -9.8732 2.00000 137 -9.8352 2.00000 138 -9.7883 2.00000 139 -9.7043 2.00000 140 -9.6272 2.00000 141 -9.4748 2.00000 142 -9.4336 2.00000 143 -9.4106 2.00000 144 -9.3830 2.00000 145 -9.3363 2.00000 146 -9.2984 2.00000 147 -9.2880 2.00000 148 -9.2868 2.00000 149 -8.9757 2.00000 150 -8.8500 2.00000 151 -8.8333 2.00000 152 -8.7609 2.00000 153 -8.6830 2.00000 154 -8.6520 2.00000 155 -8.6346 2.00000 156 -8.5783 2.00000 157 -8.5775 2.00000 158 -8.5252 2.00000 159 -8.3428 2.00000 160 -8.2593 2.00000 161 -8.2003 2.00000 162 -8.1764 2.00000 163 -8.1481 2.00000 164 -8.1123 2.00000 165 -7.8723 2.00000 166 -7.8660 2.00000 167 -7.5560 2.00000 168 -7.5255 2.00000 169 -7.3404 2.00000 170 -7.3326 2.00000 171 -7.2860 2.00000 172 -7.2696 2.00000 173 -7.1857 2.00000 174 -7.1470 2.00000 175 -7.1359 2.00000 176 -7.1121 2.00000 177 -7.0671 2.00000 178 -7.0103 2.00000 179 -6.9137 2.00000 180 -6.8928 2.00000 181 -6.8639 2.00000 182 -6.8536 2.00000 183 -6.8156 2.00000 184 -6.7827 2.00000 185 -6.7562 2.00000 186 -6.7456 2.00000 187 -6.7328 2.00000 188 -6.7122 2.00000 189 -6.6798 2.00000 190 -6.6287 2.00000 191 -6.6255 2.00000 192 -6.5899 2.00000 193 -6.5670 2.00000 194 -6.5401 2.00000 195 -6.5068 2.00000 196 -6.4883 2.00000 197 -6.4322 2.00000 198 -6.4301 2.00000 199 -6.4109 2.00000 200 -6.3650 2.00000 201 -6.3375 2.00000 202 -6.3357 2.00000 203 -6.3162 2.00000 204 -6.2558 2.00000 205 -6.2097 2.00000 206 -6.1939 2.00000 207 -6.1591 2.00000 208 -6.1349 2.00000 209 -6.1079 2.00000 210 -6.0529 2.00000 211 -6.0320 2.00000 212 -6.0029 2.00000 213 -5.9844 2.00000 214 -5.9672 2.00000 215 -5.9397 2.00000 216 -5.8996 2.00000 217 -5.8284 2.00000 218 -5.7509 2.00000 219 -5.7225 2.00000 220 -5.7136 2.00000 221 -5.6699 2.00000 222 -5.6695 2.00000 223 -5.6286 2.00000 224 -5.5440 2.00000 225 -5.5214 2.00000 226 -5.5041 2.00000 227 -5.4887 2.00000 228 -5.4640 2.00000 229 -5.4173 2.00000 230 -5.3510 2.00000 231 -5.2484 2.00000 232 -5.2476 2.00000 233 -5.1969 2.00000 234 -5.1600 2.00000 235 -5.1324 2.00000 236 -5.1277 2.00000 237 -5.1099 2.00000 238 -5.0824 2.00000 239 -5.0502 2.00000 240 -5.0275 2.00000 241 -5.0160 2.00000 242 -4.9789 2.00000 243 -4.9093 2.00000 244 -4.8782 2.00000 245 -4.8778 2.00000 246 -4.8646 2.00000 247 -4.8642 2.00000 248 -4.8280 2.00000 249 -4.8114 2.00000 250 -4.8042 2.00000 251 -4.7950 2.00000 252 -4.7746 2.00000 253 -4.7582 2.00000 254 -4.7545 2.00000 255 -4.7137 2.00000 256 -4.7002 2.00000 257 -4.6820 2.00000 258 -4.6701 2.00000 259 -4.6533 2.00000 260 -4.6464 2.00000 261 -4.5003 2.00000 262 -4.4930 2.00000 263 -4.4600 2.00000 264 -4.4494 2.00000 265 -4.3838 2.00000 266 -4.3810 2.00000 267 -4.3551 2.00000 268 -4.3544 2.00000 269 -4.2922 2.00000 270 -4.2885 2.00000 271 -4.2374 2.00000 272 -4.2103 2.00000 273 -4.1656 2.00000 274 -4.1470 2.00000 275 -4.1311 2.00000 276 -4.1225 2.00000 277 -3.9916 2.00000 278 -3.9771 2.00000 279 -3.7096 2.00000 280 -3.7046 2.00000 281 1.0557 0.00000 282 1.0995 0.00000 283 1.4718 0.00000 284 1.5778 0.00000 285 2.0062 0.00000 286 2.0110 0.00000 287 2.1095 0.00000 288 2.1644 0.00000 289 2.3002 0.00000 290 2.3101 0.00000 291 2.4795 0.00000 292 2.5686 0.00000 293 2.6355 0.00000 294 2.6645 0.00000 295 2.8723 0.00000 296 2.9679 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49198 8.06162 3.91204 -0.000638 0.002412 -0.004558 5.51306 8.50007 6.20641 -0.001581 0.002071 -0.003001 5.58446 13.34147 6.26388 -0.004391 -0.001234 0.000287 5.69096 2.59577 5.75086 -0.000337 0.000855 0.000060 9.51145 -0.03382 6.04869 0.000638 -0.002412 0.004558 2.88855 15.58333 3.75432 0.001581 -0.002071 0.003001 2.71064 5.43203 4.20986 0.000337 -0.000855 -0.000060 2.81714 10.74193 3.69685 0.004391 0.001234 -0.000287 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.91570 3.99073 0.73267 -0.002825 -0.002941 0.004538 1.76468 13.03388 8.63259 -0.000917 0.004974 -0.005038 5.65494 0.32309 1.87892 -0.010862 -0.010817 -0.001546 2.74666 7.70471 8.08180 0.010862 0.010817 0.001546 6.63693 11.04952 1.32813 0.000917 -0.004974 0.005038 6.48590 4.03707 9.22806 0.002825 0.002941 -0.004538 8.47707 13.48725 8.01838 0.004364 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0.001122 0.000126 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000003 -0.000298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2918102680 eV energy without entropy= -680.2918102680 energy(sigma->0) = -680.29181027 d Force = 0.2000902E-03[ 0.175E-03, 0.226E-03] d Energy = 0.2045127E-03-0.442E-05 d Force =-0.1718327E+01[-0.172E+01,-0.172E+01] d Ewald =-0.1718326E+01-0.384E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000205 1 .order -0.000200 -0.000226 -0.000175 (g-gl).g = 0.152E-02 g.g = 0.157E-02 gl.gl = 0.107E-02 g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho =-0.359E-04 gamma = 1.41649 trial = 0.14889 opt step = 0.59556 (harmonic = 0.66045) maximal distance =0.00272689 next E = -680.292106 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6250744E-03 (-0.3286897E-01) number of electron 559.9999994 magnetization augmentation part 34.7303846 magnetization free energy = -0.670636074194E+03 energy without entropy= -0.670636074194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7143459E-03 (-0.8420298E-03) number of electron 559.9999994 magnetization augmentation part 34.7310974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9323 0.9323 free energy = -0.670636788540E+03 energy without entropy= -0.670636788540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4499594E-04 (-0.2067025E-04) number of electron 559.9999994 magnetization augmentation part 34.7306178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4409 1.0292 1.8525 free energy = -0.670636743544E+03 energy without entropy= -0.670636743544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3628978E-05 (-0.1890773E-04) number of electron 559.9999994 magnetization augmentation part 34.7302557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 2.1499 0.9280 0.9280 free energy = -0.670636739915E+03 energy without entropy= -0.670636739915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2225010E-05 (-0.3254779E-05) number of electron 559.9999994 magnetization augmentation part 34.7302557 magnetization free energy = -0.670636737690E+03 energy without entropy= -0.670636737690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8781 2 -39.0824 3 -38.5024 4 -38.5356 5 -38.8781 6 -39.0824 7 -38.5356 8 -38.5024 9 -42.4557 10 -42.7360 11 -43.5123 12 -43.3443 13 -43.4595 14 -43.4595 15 -43.3443 16 -43.5123 17 -97.8353 18 -98.3773 19 -98.3963 20 -98.7850 21 -98.3773 22 -97.8353 23 -98.7850 24 -98.3963 25 -97.2161 26 -97.2552 27 -97.3386 28 -96.7808 29 -97.2161 30 -97.2552 31 -96.7808 32 -97.3386 33 -77.7266 34 -78.5986 35 -77.7458 36 -77.9849 37 -77.1472 38 -78.1166 39 -77.3795 40 -77.7428 41 -78.1909 42 -78.5068 43 -78.4885 44 -78.4069 45 -77.6437 46 -78.1527 47 -77.8092 48 -78.1278 49 -79.2409 50 -80.0363 51 -78.5274 52 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-0.001091 0.002456 -0.000686 7.23021 3.10920 2.99541 0.008525 -0.004492 0.011370 7.08939 12.94579 3.11320 -0.001090 0.002369 -0.002195 5.98267 0.53141 7.86266 0.001293 -0.002840 0.001557 4.57852 0.29869 7.19054 -0.004984 0.000101 0.001162 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000004 -0.000283 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2920940288 eV energy without entropy= -680.2920940288 energy(sigma->0) = -680.29209403 d Force = 0.2864018E-03[ 0.488E-04, 0.524E-03] d Energy = 0.2837608E-03 0.264E-05 d Force =-0.5154036E+01[-0.515E+01,-0.515E+01] d Ewald =-0.5154035E+01-0.133E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8143361E-05 (-0.7452673E-02) number of electron 559.9999995 magnetization augmentation part 34.7301839 magnetization free energy = -0.670636731772E+03 energy without entropy= -0.670636731772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1649734E-03 (-0.1934441E-03) number of electron 559.9999995 magnetization augmentation part 34.7302963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8917 0.8917 free energy = -0.670636896745E+03 energy without entropy= -0.670636896745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9036718E-05 (-0.4182789E-05) number of electron 559.9999995 magnetization augmentation part 34.7302963 magnetization free energy = -0.670636887708E+03 energy without entropy= -0.670636887708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251768 Edisp (eV): -9.65552 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 104050.01846103383.81723************ -520.21820 231.05326 743.36392 Hartree113051.78135112656.19346************ -235.09325 42.33316 421.49767 E(xc) -2505.21192 -2507.44681 -2507.63200 -0.78058 0.22421 3.05633 Local ************************211424.81742 688.22396 -232.33815 -1058.87102 n-local -671.25229 -673.38333 -677.20363 -4.21916 6.38465 -2.59570 augment 150.44742 157.98616 165.95128 4.12587 -3.54917 -5.85135 Kinetic 10129.85446 10254.03058 10320.75853 69.61427 -44.57417 -101.13889 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05660 -10.63421 -8.27805 -0.81193 0.34732 0.68889 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0.005721 1.09256 13.46234 3.35495 -0.005074 -0.001541 0.005436 5.70329 6.89782 1.49866 0.003282 0.004797 0.000065 6.32817 8.60673 0.24770 0.001988 0.005773 0.000249 6.87152 6.58145 0.57559 0.008345 0.001548 -0.001028 7.75034 9.24622 0.37807 -0.000585 0.002105 -0.005027 0.92833 1.61297 0.91072 -0.000152 -0.001042 0.000966 0.54737 13.28764 1.40873 -0.004763 0.000078 0.003130 2.47898 1.54260 0.80372 0.000679 -0.004160 0.001880 2.08037 13.11071 1.42607 -0.000002 0.000393 0.004227 8.26973 2.04369 3.43376 -0.001261 -0.002859 0.000709 7.38927 14.08048 4.12632 -0.001073 0.004293 -0.000242 7.23024 3.10887 2.99529 0.001518 -0.000818 0.002131 7.08951 12.94575 3.11336 -0.002178 0.002403 -0.003858 5.98273 0.53127 7.86301 0.001472 -0.001542 0.001796 4.57850 0.29878 7.19073 -0.001557 -0.001155 0.002145 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000005 -0.000277 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2924047638 eV energy without entropy= -680.2924047638 energy(sigma->0) = -680.29240476 d Force = 0.3092183E-03[ 0.254E-03, 0.364E-03] d Energy = 0.3107350E-03-0.152E-05 d Force =-0.2071523E+01[-0.207E+01,-0.207E+01] d Ewald =-0.2071524E+01 0.942E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000311 1 .order -0.000309 -0.000364 -0.000254 (g-gl).g = 0.127E-02 g.g = 0.144E-02 gl.gl = 0.157E-02 g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho = 0.109E-03 gamma = 0.81349 trial = 0.23822 opt step = 0.79197 (harmonic = 0.79197) maximal distance =0.00317079 next E = -680.292699 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8449308E-03 (-0.4007904E-01) number of electron 559.9999996 magnetization augmentation part 34.7294417 magnetization free energy = -0.670636051814E+03 energy without entropy= -0.670636051814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8392317E-03 (-0.9993420E-03) number of electron 559.9999996 magnetization augmentation part 34.7296586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 0.9171 free energy = -0.670636891046E+03 energy without entropy= -0.670636891046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4484625E-04 (-0.2405273E-04) number of electron 559.9999996 magnetization augmentation part 34.7292439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 1.0985 1.5498 free energy = -0.670636846200E+03 energy without entropy= -0.670636846200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4844966E-05 (-0.1811265E-04) number of electron 559.9999996 magnetization augmentation part 34.7290293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 1.9887 0.9497 0.9497 free energy = -0.670636841355E+03 energy without entropy= -0.670636841355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2130255E-06 (-0.2941124E-05) number of electron 559.9999996 magnetization augmentation part 34.7290293 magnetization free energy = -0.670636841142E+03 energy without entropy= -0.670636841142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8777 2 -39.0833 3 -38.5030 4 -38.5352 5 -38.8777 6 -39.0833 7 -38.5352 8 -38.5030 9 -42.4565 10 -42.7362 11 -43.5119 12 -43.3433 13 -43.4545 14 -43.4545 15 -43.3433 16 -43.5119 17 -97.8357 18 -98.3769 19 -98.3989 20 -98.7832 21 -98.3769 22 -97.8357 23 -98.7832 24 -98.3989 25 -97.2160 26 -97.2566 27 -97.3400 28 -96.7824 29 -97.2159 30 -97.2566 31 -96.7824 32 -97.3400 33 -77.7347 34 -78.5968 35 -77.7475 36 -77.9849 37 -77.1526 38 -78.1150 39 -77.3775 40 -77.7397 41 -78.1869 42 -78.5062 43 -78.4855 44 -78.4052 45 -77.6407 46 -78.1546 47 -77.8149 48 -78.1254 49 -79.2347 50 -80.0378 51 -78.5288 52 -78.8476 53 -78.3849 54 -78.0543 55 -78.2796 56 -79.0507 57 -78.6871 58 -78.8042 59 -77.6985 60 -78.5968 61 -77.7347 62 -77.9849 63 -77.7475 64 -78.1150 65 -77.1526 66 -77.7397 67 -77.3775 68 -78.5062 69 -78.1869 70 -78.4052 71 -78.4855 72 -78.1546 73 -77.6407 74 -78.1254 75 -77.8149 76 -79.2347 77 -80.0379 78 -78.8476 79 -78.5288 80 -78.0543 81 -78.3849 82 -79.0507 83 -78.2796 84 -78.8042 85 -78.6871 86 -77.6985 87 -42.4574 88 -42.7180 89 -43.7196 90 -43.6542 91 -42.2601 92 -41.9311 93 -41.5146 94 -42.3669 95 -41.3121 96 -41.5991 97 -41.6728 98 -41.6616 99 -42.0976 100 -42.4398 101 -41.5374 102 -42.3937 103 -42.3297 104 -42.1617 105 -42.1336 106 -42.3394 107 -41.5567 108 -41.5963 109 -42.4574 110 -42.7180 111 -43.7196 112 -43.6542 113 -41.9311 114 -42.2601 115 -42.3669 116 -41.5146 117 -41.5991 118 -41.3121 119 -41.6616 120 -41.6728 121 -42.4398 122 -42.0976 123 -42.3937 124 -41.5374 125 -42.1617 126 -42.3297 127 -42.3395 128 -42.1337 129 -41.5567 130 -41.5963 E-fermi : -3.4631 XC(G=0): -4.1593 alpha+bet : -3.3226 Fermi energy: -3.4630742583 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.3380 2.00000 102 -12.3278 2.00000 103 -12.0036 2.00000 104 -11.9879 2.00000 105 -11.7022 2.00000 106 -11.6916 2.00000 107 -11.5027 2.00000 108 -11.4847 2.00000 109 -11.4701 2.00000 110 -11.4096 2.00000 111 -11.4034 2.00000 112 -11.3482 2.00000 113 -11.2247 2.00000 114 -11.1452 2.00000 115 -11.1308 2.00000 116 -10.9974 2.00000 117 -10.7786 2.00000 118 -10.7688 2.00000 119 -10.7093 2.00000 120 -10.6947 2.00000 121 -10.6030 2.00000 122 -10.6030 2.00000 123 -10.5248 2.00000 124 -10.4860 2.00000 125 -10.3714 2.00000 126 -10.3635 2.00000 127 -10.3572 2.00000 128 -10.3356 2.00000 129 -10.2333 2.00000 130 -10.2276 2.00000 131 -10.0756 2.00000 132 -9.9514 2.00000 133 -9.9317 2.00000 134 -9.9233 2.00000 135 -9.9092 2.00000 136 -9.8670 2.00000 137 -9.8503 2.00000 138 -9.7848 2.00000 139 -9.7487 2.00000 140 -9.6219 2.00000 141 -9.4849 2.00000 142 -9.4614 2.00000 143 -9.3697 2.00000 144 -9.3682 2.00000 145 -9.3019 2.00000 146 -9.2970 2.00000 147 -9.2893 2.00000 148 -9.2863 2.00000 149 -8.9787 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2.00000 200 -6.3647 2.00000 201 -6.3578 2.00000 202 -6.3458 2.00000 203 -6.3129 2.00000 204 -6.2948 2.00000 205 -6.2214 2.00000 206 -6.1979 2.00000 207 -6.1572 2.00000 208 -6.1410 2.00000 209 -6.0867 2.00000 210 -6.0660 2.00000 211 -6.0261 2.00000 212 -5.9980 2.00000 213 -5.9961 2.00000 214 -5.9398 2.00000 215 -5.9090 2.00000 216 -5.8991 2.00000 217 -5.8192 2.00000 218 -5.7633 2.00000 219 -5.7018 2.00000 220 -5.6905 2.00000 221 -5.6442 2.00000 222 -5.6436 2.00000 223 -5.6153 2.00000 224 -5.5500 2.00000 225 -5.5295 2.00000 226 -5.4876 2.00000 227 -5.4828 2.00000 228 -5.4429 2.00000 229 -5.4340 2.00000 230 -5.3670 2.00000 231 -5.2314 2.00000 232 -5.2212 2.00000 233 -5.1995 2.00000 234 -5.1949 2.00000 235 -5.1716 2.00000 236 -5.1420 2.00000 237 -5.0892 2.00000 238 -5.0617 2.00000 239 -5.0395 2.00000 240 -5.0345 2.00000 241 -4.9908 2.00000 242 -4.9802 2.00000 243 -4.9382 2.00000 244 -4.9249 2.00000 245 -4.8811 2.00000 246 -4.8653 2.00000 247 -4.8619 2.00000 248 -4.8476 2.00000 249 -4.7954 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0.00000 301 3.2161 0.00000 302 3.2650 0.00000 303 3.2781 0.00000 304 3.3194 0.00000 305 3.3346 0.00000 306 3.3688 0.00000 307 3.4572 0.00000 308 3.4852 0.00000 309 3.5066 0.00000 310 3.5473 0.00000 311 3.5720 0.00000 312 3.5733 0.00000 313 3.6161 0.00000 314 3.6405 0.00000 315 3.7186 0.00000 316 3.7367 0.00000 317 3.7926 0.00000 318 3.8505 0.00000 319 3.8767 0.00000 320 3.9637 0.00000 321 3.9689 0.00000 322 3.9797 0.00000 323 4.0062 0.00000 324 4.0287 0.00000 325 4.0793 0.00000 326 4.1283 0.00000 327 4.1563 0.00000 328 4.1603 0.00000 329 4.1694 0.00000 330 4.2331 0.00000 331 4.2374 0.00000 332 4.2581 0.00000 333 4.2913 0.00000 334 4.3047 0.00000 335 4.3413 0.00000 336 4.3814 0.00000 337 4.3860 0.00000 338 4.4072 0.00000 339 4.4145 0.00000 340 4.4891 0.00000 341 4.4907 0.00000 342 4.5134 0.00000 343 4.5519 0.00000 344 4.5546 0.00000 345 4.6138 0.00000 346 4.6180 0.00000 347 4.6288 0.00000 348 4.6660 0.00000 349 4.6670 0.00000 350 4.6866 0.00000 351 4.7056 0.00000 352 4.7241 0.00000 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-22.5975 2.00000 49 -22.5375 2.00000 50 -22.5359 2.00000 51 -22.4585 2.00000 52 -22.4550 2.00000 53 -22.4232 2.00000 54 -22.4231 2.00000 55 -22.2296 2.00000 56 -22.2292 2.00000 57 -22.1117 2.00000 58 -22.1109 2.00000 59 -22.0353 2.00000 60 -22.0335 2.00000 61 -21.9754 2.00000 62 -21.9731 2.00000 63 -17.0501 2.00000 64 -17.0490 2.00000 65 -16.9195 2.00000 66 -16.9170 2.00000 67 -16.8245 2.00000 68 -16.8243 2.00000 69 -16.4338 2.00000 70 -16.4332 2.00000 71 -15.3924 2.00000 72 -15.3910 2.00000 73 -15.3098 2.00000 74 -15.3093 2.00000 75 -15.2640 2.00000 76 -15.2635 2.00000 77 -15.1236 2.00000 78 -15.1232 2.00000 79 -15.0832 2.00000 80 -15.0827 2.00000 81 -15.0713 2.00000 82 -15.0705 2.00000 83 -14.8546 2.00000 84 -14.8308 2.00000 85 -14.8055 2.00000 86 -14.7968 2.00000 87 -14.7743 2.00000 88 -14.7589 2.00000 89 -14.7546 2.00000 90 -14.7472 2.00000 91 -14.7444 2.00000 92 -14.7371 2.00000 93 -14.7088 2.00000 94 -14.6870 2.00000 95 -12.9259 2.00000 96 -12.9179 2.00000 97 -12.6835 2.00000 98 -12.6695 2.00000 99 -12.5288 2.00000 100 -12.5046 2.00000 101 -12.3319 2.00000 102 -12.3307 2.00000 103 -12.0256 2.00000 104 -12.0228 2.00000 105 -11.7059 2.00000 106 -11.6958 2.00000 107 -11.5046 2.00000 108 -11.4840 2.00000 109 -11.4750 2.00000 110 -11.4048 2.00000 111 -11.4037 2.00000 112 -11.3576 2.00000 113 -11.2270 2.00000 114 -11.1380 2.00000 115 -11.1254 2.00000 116 -10.9964 2.00000 117 -10.7942 2.00000 118 -10.7791 2.00000 119 -10.6992 2.00000 120 -10.6914 2.00000 121 -10.6055 2.00000 122 -10.6038 2.00000 123 -10.5211 2.00000 124 -10.5174 2.00000 125 -10.3751 2.00000 126 -10.3430 2.00000 127 -10.3415 2.00000 128 -10.3322 2.00000 129 -10.2167 2.00000 130 -10.2135 2.00000 131 -10.0942 2.00000 132 -9.9674 2.00000 133 -9.9201 2.00000 134 -9.9115 2.00000 135 -9.8976 2.00000 136 -9.8728 2.00000 137 -9.8350 2.00000 138 -9.7874 2.00000 139 -9.7042 2.00000 140 -9.6263 2.00000 141 -9.4746 2.00000 142 -9.4332 2.00000 143 -9.4098 2.00000 144 -9.3827 2.00000 145 -9.3366 2.00000 146 -9.2984 2.00000 147 -9.2921 2.00000 148 -9.2907 2.00000 149 -8.9735 2.00000 150 -8.8493 2.00000 151 -8.8323 2.00000 152 -8.7589 2.00000 153 -8.6818 2.00000 154 -8.6499 2.00000 155 -8.6323 2.00000 156 -8.5786 2.00000 157 -8.5780 2.00000 158 -8.5245 2.00000 159 -8.3413 2.00000 160 -8.2581 2.00000 161 -8.1997 2.00000 162 -8.1758 2.00000 163 -8.1466 2.00000 164 -8.1109 2.00000 165 -7.8717 2.00000 166 -7.8654 2.00000 167 -7.5562 2.00000 168 -7.5256 2.00000 169 -7.3374 2.00000 170 -7.3295 2.00000 171 -7.2833 2.00000 172 -7.2670 2.00000 173 -7.1826 2.00000 174 -7.1461 2.00000 175 -7.1355 2.00000 176 -7.1090 2.00000 177 -7.0667 2.00000 178 -7.0105 2.00000 179 -6.9142 2.00000 180 -6.8925 2.00000 181 -6.8615 2.00000 182 -6.8506 2.00000 183 -6.8151 2.00000 184 -6.7826 2.00000 185 -6.7540 2.00000 186 -6.7447 2.00000 187 -6.7324 2.00000 188 -6.7097 2.00000 189 -6.6792 2.00000 190 -6.6281 2.00000 191 -6.6246 2.00000 192 -6.5891 2.00000 193 -6.5653 2.00000 194 -6.5381 2.00000 195 -6.5047 2.00000 196 -6.4870 2.00000 197 -6.4315 2.00000 198 -6.4283 2.00000 199 -6.4107 2.00000 200 -6.3652 2.00000 201 -6.3357 2.00000 202 -6.3343 2.00000 203 -6.3167 2.00000 204 -6.2573 2.00000 205 -6.2075 2.00000 206 -6.1897 2.00000 207 -6.1584 2.00000 208 -6.1339 2.00000 209 -6.1080 2.00000 210 -6.0520 2.00000 211 -6.0305 2.00000 212 -6.0039 2.00000 213 -5.9853 2.00000 214 -5.9662 2.00000 215 -5.9392 2.00000 216 -5.8986 2.00000 217 -5.8285 2.00000 218 -5.7511 2.00000 219 -5.7206 2.00000 220 -5.7121 2.00000 221 -5.6697 2.00000 222 -5.6679 2.00000 223 -5.6264 2.00000 224 -5.5446 2.00000 225 -5.5204 2.00000 226 -5.5038 2.00000 227 -5.4879 2.00000 228 -5.4630 2.00000 229 -5.4165 2.00000 230 -5.3514 2.00000 231 -5.2475 2.00000 232 -5.2468 2.00000 233 -5.1969 2.00000 234 -5.1600 2.00000 235 -5.1317 2.00000 236 -5.1274 2.00000 237 -5.1104 2.00000 238 -5.0830 2.00000 239 -5.0494 2.00000 240 -5.0274 2.00000 241 -5.0160 2.00000 242 -4.9788 2.00000 243 -4.9094 2.00000 244 -4.8779 2.00000 245 -4.8766 2.00000 246 -4.8642 2.00000 247 -4.8634 2.00000 248 -4.8287 2.00000 249 -4.8124 2.00000 250 -4.8047 2.00000 251 -4.7937 2.00000 252 -4.7737 2.00000 253 -4.7565 2.00000 254 -4.7535 2.00000 255 -4.7136 2.00000 256 -4.7001 2.00000 257 -4.6815 2.00000 258 -4.6699 2.00000 259 -4.6540 2.00000 260 -4.6469 2.00000 261 -4.5047 2.00000 262 -4.4975 2.00000 263 -4.4602 2.00000 264 -4.4495 2.00000 265 -4.3835 2.00000 266 -4.3804 2.00000 267 -4.3540 2.00000 268 -4.3533 2.00000 269 -4.2919 2.00000 270 -4.2881 2.00000 271 -4.2404 2.00000 272 -4.2142 2.00000 273 -4.1702 2.00000 274 -4.1508 2.00000 275 -4.1309 2.00000 276 -4.1222 2.00000 277 -3.9921 2.00000 278 -3.9776 2.00000 279 -3.7114 2.00000 280 -3.7064 2.00000 281 1.0530 0.00000 282 1.0963 0.00000 283 1.4737 0.00000 284 1.5789 0.00000 285 2.0060 0.00000 286 2.0112 0.00000 287 2.1128 0.00000 288 2.1679 0.00000 289 2.2997 0.00000 290 2.3100 0.00000 291 2.4779 0.00000 292 2.5685 0.00000 293 2.6351 0.00000 294 2.6637 0.00000 295 2.8711 0.00000 296 2.9680 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49227 8.06240 3.91003 -0.001189 0.000932 -0.004307 5.51306 8.49893 6.20425 -0.001730 0.002653 -0.002991 5.58373 13.34241 6.26523 -0.003265 -0.000702 -0.000956 5.69038 2.59560 5.75113 -0.000182 0.002387 0.000451 9.51116 -0.03460 6.05069 0.001189 -0.000932 0.004307 2.88854 15.58447 3.75648 0.001730 -0.002653 0.002991 2.71122 5.43220 4.20959 0.000182 -0.002387 -0.000451 2.81788 10.74099 3.69549 0.003265 0.000702 0.000956 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.91476 3.98877 0.73363 -0.004798 0.001132 0.008716 1.76420 13.03287 8.63364 -0.005544 0.002091 -0.002008 5.65408 0.32129 1.87999 -0.004038 -0.004573 -0.003244 2.74753 7.70651 8.08073 0.004038 0.004573 0.003244 6.63740 11.05053 1.32709 0.005544 -0.002091 0.002008 6.48684 4.03903 9.22710 0.004798 -0.001132 -0.008716 8.47630 13.48606 8.01889 0.022708 0.002592 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0.004952 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000006 -0.000258 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2927316896 eV energy without entropy= -680.2927316896 energy(sigma->0) = -680.29273169 d Force = 0.3243921E-03[ 0.572E-04, 0.592E-03] d Energy = 0.3269258E-03-0.253E-05 d Force =-0.4812457E+01[-0.481E+01,-0.481E+01] d Ewald =-0.4812457E+01-0.152E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1738027E-04 (-0.6590966E-02) number of electron 559.9999997 magnetization augmentation part 34.7295532 magnetization free energy = -0.670636858735E+03 energy without entropy= -0.670636858735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1427060E-03 (-0.1660692E-03) number of electron 559.9999997 magnetization augmentation part 34.7294633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 0.9240 free energy = -0.670637001441E+03 energy without entropy= -0.670637001441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6359565E-05 (-0.3603589E-05) number of electron 559.9999997 magnetization augmentation part 34.7294633 magnetization free energy = -0.670636995081E+03 energy without entropy= -0.670636995081E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8777 2 -39.0835 3 -38.5029 4 -38.5350 5 -38.8777 6 -39.0835 7 -38.5350 8 -38.5029 9 -42.4564 10 -42.7358 11 -43.5112 12 -43.3442 13 -43.4543 14 -43.4543 15 -43.3442 16 -43.5112 17 -97.8357 18 -98.3772 19 -98.3985 20 -98.7833 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104057.15296103391.94570************ -520.61326 230.20858 743.29977 Hartree113059.15032112664.58672************ -235.32246 42.01035 421.53887 E(xc) -2505.20122 -2507.43542 -2507.62044 -0.78175 0.21954 3.05697 Local ************************211440.70016 688.75733 -231.30928 -1058.84168 n-local -671.21171 -673.35203 -677.19365 -4.21738 6.39136 -2.59991 augment 150.45507 157.98335 165.93276 4.13565 -3.53847 -5.85433 Kinetic 10129.91560 10254.00719 10320.55293 69.76091 -44.41055 -101.16716 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05918 -10.63255 -8.27947 -0.80911 0.34869 0.69012 ------------------------------------------------------------------------------------- Total -0.74526 -0.05928 -2.75004 0.90993 -0.07978 0.12265 in kB -0.33675 -0.02679 -1.24263 0.41116 -0.03605 0.05542 external pressure = -0.54 kB Pullay stress = 0.00 kB VOLUME and 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-0.007392 0.92788 1.61174 0.91209 0.001673 -0.000683 -0.000140 0.54671 13.28812 1.41040 -0.001335 -0.000396 0.002043 2.47871 1.54163 0.80445 -0.004843 -0.001702 0.000160 2.07996 13.11000 1.42778 -0.001881 -0.001431 0.001807 8.26969 2.04334 3.43463 -0.009127 0.009617 0.004154 7.38847 14.08072 4.12666 -0.000054 0.004907 0.000711 7.23023 3.10788 2.99477 -0.011179 0.006248 -0.014248 7.08987 12.94564 3.11383 -0.003588 0.002763 -0.005493 5.98293 0.53084 7.86415 0.000421 0.000937 0.001442 4.57849 0.29904 7.19140 0.004570 -0.002551 0.004752 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000006 -0.000249 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2930148514 eV energy without entropy= -680.2930148514 energy(sigma->0) = -680.29301485 d Force = 0.2781316E-03[ 0.240E-03, 0.316E-03] d Energy = 0.2831618E-03-0.503E-05 d Force =-0.2746204E+01[-0.275E+01,-0.275E+01] d Ewald =-0.2746204E+01-0.288E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000283 1 .order -0.000278 -0.000316 -0.000240 (g-gl).g = 0.215E-02 g.g = 0.208E-02 gl.gl = 0.144E-02 g(Force) = 0.208E-02 g(Stress)= 0.000E+00 ortho = 0.103E-03 gamma = 1.49630 trial = 0.14168 opt step = 0.56670 (harmonic = 0.58988) maximal distance =0.00350810 next E = -680.293390 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1095972E-02 (-0.5928871E-01) number of electron 559.9999999 magnetization augmentation part 34.7306793 magnetization free energy = -0.670635905469E+03 energy without entropy= -0.670635905469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1223931E-02 (-0.1446559E-02) number of electron 559.9999999 magnetization augmentation part 34.7303929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 0.9290 free energy = -0.670637129400E+03 energy without entropy= -0.670637129400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6218872E-04 (-0.3528256E-04) number of electron 559.9999999 magnetization augmentation part 34.7301209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 1.0409 1.5952 free energy = -0.670637067211E+03 energy without entropy= -0.670637067211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1003945E-04 (-0.2691044E-04) number of electron 559.9999999 magnetization augmentation part 34.7300995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 1.9435 0.9104 0.9104 free energy = -0.670637057171E+03 energy without entropy= -0.670637057171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1074244E-05 (-0.4156942E-05) number of electron 559.9999999 magnetization augmentation part 34.7300995 magnetization free energy = -0.670637056097E+03 energy without entropy= -0.670637056097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8779 2 -39.0835 3 -38.5002 4 -38.5345 5 -38.8779 6 -39.0835 7 -38.5345 8 -38.5002 9 -42.4557 10 -42.7339 11 -43.5074 12 -43.3483 13 -43.4555 14 -43.4555 15 -43.3483 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0.37374 -0.004187 0.009860 -0.007902 0.92754 1.61071 0.91321 -0.000564 -0.002368 0.001491 0.54614 13.28852 1.41182 0.001095 -0.001482 0.000983 2.47841 1.54080 0.80506 -0.006576 -0.001714 0.000508 2.07958 13.10939 1.42924 -0.002603 -0.002990 0.000903 8.26950 2.04324 3.43544 -0.003543 -0.000647 -0.000155 7.38779 14.08105 4.12696 0.002952 -0.008079 -0.000138 7.23000 3.10718 2.99404 0.002112 0.001158 0.003534 7.09011 12.94559 3.11412 -0.001504 0.003436 0.000424 5.98313 0.53050 7.86513 -0.004520 -0.000895 -0.001784 4.57858 0.29919 7.19203 -0.002382 0.002568 0.004454 ----------------------------------------------------------------------------------- total drift: -0.000004 0.000008 -0.000217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2934631973 eV energy without entropy= -680.2934631972 energy(sigma->0) = -680.29346320 d Force = 0.4477511E-03[ 0.175E-03, 0.721E-03] d Energy = 0.4483458E-03-0.595E-06 d Force =-0.8233892E+01[-0.823E+01,-0.824E+01] d Ewald =-0.8233893E+01 0.403E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2293558E-03 (-0.6098279E-02) number of electron 560.0000000 magnetization augmentation part 34.7305271 magnetization free energy = -0.670636827816E+03 energy without entropy= -0.670636827816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1326557E-03 (-0.1550588E-03) number of electron 560.0000000 magnetization augmentation part 34.7304242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.670636960471E+03 energy without entropy= -0.670636960471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6042428E-05 (-0.3455129E-05) number of electron 560.0000000 magnetization augmentation part 34.7304242 magnetization free energy = -0.670636954429E+03 energy without entropy= -0.670636954429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8780 2 -39.0834 3 -38.4994 4 -38.5343 5 -38.8780 6 -39.0834 7 -38.5343 8 -38.4994 9 -42.4555 10 -42.7333 11 -43.5064 12 -43.3494 13 -43.4557 14 -43.4557 15 -43.3494 16 -43.5064 17 -97.8350 18 -98.3778 19 -98.3971 20 -98.7842 21 -98.3778 22 -97.8350 23 -98.7842 24 -98.3971 25 -97.2175 26 -97.2553 27 -97.3401 28 -96.7827 29 -97.2175 30 -97.2553 31 -96.7827 32 -97.3401 33 -77.7255 34 -78.5932 35 -77.7546 36 -77.9766 37 -77.1464 38 -78.1078 39 -77.3772 40 -77.7499 41 -78.1939 42 -78.5083 43 -78.4898 44 -78.4089 45 -77.6390 46 -78.1596 47 -77.8067 48 -78.1264 49 -79.2362 50 -80.0381 51 -78.5272 52 -78.8451 53 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-.203E-03 -.711E-13 -.711E-12 0.128E-12 -.124E-13 -.657E-13 0.666E-14 0.309E-06 0.202E-07 -.365E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49243 8.06305 3.90823 -0.001654 0.002425 -0.002250 5.51298 8.49818 6.20239 -0.001222 0.005674 -0.001541 5.58294 13.34310 6.26627 -0.001998 -0.003352 -0.000956 5.68992 2.59558 5.75136 0.000861 0.003577 0.002384 9.51100 -0.03525 6.05250 0.001654 -0.002425 0.002250 2.88862 15.58522 3.75834 0.001222 -0.005674 0.001541 2.71169 5.43222 4.20937 -0.000861 -0.003577 -0.002384 2.81866 10.74030 3.69445 0.001998 0.003352 0.000956 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.91376 3.98725 0.73483 -0.009143 0.004117 0.009452 1.76363 13.03229 8.63432 -0.007429 -0.006382 -0.001297 5.65307 0.31954 1.88066 0.002557 0.000540 -0.002229 2.74853 7.70826 8.08006 -0.002557 -0.000540 0.002229 6.63797 11.05111 1.32641 0.007429 0.006382 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0.001920 5.98319 0.53040 7.86545 -0.006098 -0.001361 -0.002941 4.57861 0.29924 7.19223 -0.004615 0.004211 0.004246 ----------------------------------------------------------------------------------- total drift: -0.000004 0.000008 -0.000207 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2934856632 eV energy without entropy= -680.2934856632 energy(sigma->0) = -680.29348566 d Force = 0.1975242E-04[-0.166E-04, 0.561E-04] d Energy = 0.2246593E-04-0.271E-05 d Force =-0.2639586E+01[-0.264E+01,-0.264E+01] d Ewald =-0.2639586E+01 0.167E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3016264E-03 (-0.2015740E-01) number of electron 560.0000001 magnetization augmentation part 34.7318170 magnetization free energy = -0.670636658845E+03 energy without entropy= -0.670636658845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4183172E-03 (-0.4891784E-03) number of electron 560.0000001 magnetization augmentation part 34.7314667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9475 0.9475 free energy = -0.670637077162E+03 energy without entropy= -0.670637077162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1781400E-04 (-0.1268743E-04) number of electron 560.0000001 magnetization augmentation part 34.7314125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 1.0442 1.7633 free energy = -0.670637059348E+03 energy without entropy= -0.670637059348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4004396E-06 (-0.9873814E-05) number of electron 560.0000001 magnetization augmentation part 34.7314125 magnetization free energy = -0.670637059749E+03 energy without entropy= -0.670637059749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8781 2 -39.0835 3 -38.4993 4 -38.5343 5 -38.8781 6 -39.0835 7 -38.5343 8 -38.4993 9 -42.4561 10 -42.7329 11 -43.5062 12 -43.3495 13 -43.4555 14 -43.4555 15 -43.3495 16 -43.5062 17 -97.8345 18 -98.3786 19 -98.3947 20 -98.7849 21 -98.3786 22 -97.8345 23 -98.7849 24 -98.3947 25 -97.2173 26 -97.2551 27 -97.3405 28 -96.7821 29 -97.2173 30 -97.2551 31 -96.7821 32 -97.3405 33 -77.7267 34 -78.5968 35 -77.7488 36 -77.9783 37 -77.1457 38 -78.1100 39 -77.3803 40 -77.7479 41 -78.1924 42 -78.5057 43 -78.4893 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----------------------------------------------------------------------------------------------- -.499E-05 0.859E-05 -.181E-03 0.171E-12 -.533E-13 0.682E-12 0.266E-14 -.391E-13 0.133E-13 0.253E-06 0.141E-07 -.407E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49247 8.06331 3.90758 -0.002178 0.001988 -0.001901 5.51294 8.49799 6.20173 -0.001496 0.005567 -0.002195 5.58265 13.34330 6.26662 -0.002147 -0.003482 -0.000827 5.68977 2.59561 5.75147 0.000944 0.003512 0.002225 9.51097 -0.03551 6.05314 0.002178 -0.001988 0.001901 2.88866 15.58541 3.75900 0.001496 -0.005567 0.002195 2.71184 5.43219 4.20926 -0.000944 -0.003512 -0.002225 2.81896 10.74010 3.69411 0.002147 0.003482 0.000827 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.91331 3.98678 0.73536 -0.008993 0.003263 0.007294 1.76334 13.03201 8.63453 -0.009002 -0.009366 -0.000235 5.65276 0.31895 1.88086 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0.003922 -0.009490 0.000178 7.22986 3.10654 2.99350 0.007725 -0.000957 0.011648 7.09031 12.94559 3.11440 -0.002094 0.003242 -0.000012 5.98323 0.53019 7.86597 -0.004717 0.001732 -0.001274 4.57860 0.29938 7.19264 -0.002699 0.003691 0.005014 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2938306330 eV energy without entropy= -680.2938306330 energy(sigma->0) = -680.29383063 d Force = 0.2757408E-03[ 0.116E-03, 0.435E-03] d Energy = 0.3449699E-03-0.692E-04 d Force =-0.5764824E+01[-0.576E+01,-0.577E+01] d Ewald =-0.5764825E+01 0.722E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000345 1 .order -0.000276 -0.000435 -0.000116 (g-gl).g = 0.198E-02 g.g = 0.183E-02 gl.gl = 0.208E-02 g(Force) = 0.183E-02 g(Stress)= 0.000E+00 ortho =-0.122E-03 gamma = 0.95227 trial = 0.25395 opt step = 0.29098 (harmonic = 0.34614) maximal distance =0.00179431 next E = -680.293839 (d E = -0.00035) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1337679E-04 (-0.4457742E-03) number of electron 560.0000001 magnetization augmentation part 34.7317053 magnetization free energy = -0.670637045971E+03 energy without entropy= -0.670637045971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1016799E-04 (-0.1395411E-04) number of electron 560.0000001 magnetization augmentation part 34.7316267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9015 0.9015 free energy = -0.670637056139E+03 energy without entropy= -0.670637056139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.3459063E-06 (-0.3660430E-06) number of electron 560.0000001 magnetization augmentation part 34.7316267 magnetization free energy = -0.670637055794E+03 energy without entropy= -0.670637055794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8781 2 -39.0834 3 -38.4995 4 -38.5343 5 -38.8781 6 -39.0834 7 -38.5343 8 -38.4995 9 -42.4563 10 -42.7328 11 -43.5063 12 -43.3493 13 -43.4554 14 -43.4554 15 -43.3493 16 -43.5063 17 -97.8346 18 -98.3786 19 -98.3952 20 -98.7847 21 -98.3786 22 -97.8346 23 -98.7847 24 -98.3952 25 -97.2173 26 -97.2551 27 -97.3404 28 -96.7820 29 -97.2173 30 -97.2551 31 -96.7820 32 -97.3404 33 -77.7257 34 -78.5957 35 -77.7493 36 -77.9777 37 -77.1469 38 -78.1091 39 -77.3783 40 -77.7485 41 -78.1911 42 -78.5076 43 -78.4878 44 -78.4072 45 -77.6423 46 -78.1608 47 -77.8070 48 -78.1272 49 -79.2374 50 -80.0391 51 -78.5255 52 -78.8447 53 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241 -5.0151 2.00000 242 -4.9783 2.00000 243 -4.9086 2.00000 244 -4.8766 2.00000 245 -4.8742 2.00000 246 -4.8616 2.00000 247 -4.8609 2.00000 248 -4.8264 2.00000 249 -4.8100 2.00000 250 -4.8031 2.00000 251 -4.7950 2.00000 252 -4.7741 2.00000 253 -4.7570 2.00000 254 -4.7531 2.00000 255 -4.7129 2.00000 256 -4.6956 2.00000 257 -4.6792 2.00000 258 -4.6695 2.00000 259 -4.6524 2.00000 260 -4.6441 2.00000 261 -4.5017 2.00000 262 -4.4943 2.00000 263 -4.4600 2.00000 264 -4.4495 2.00000 265 -4.3860 2.00000 266 -4.3840 2.00000 267 -4.3543 2.00000 268 -4.3540 2.00000 269 -4.2952 2.00000 270 -4.2912 2.00000 271 -4.2385 2.00000 272 -4.2113 2.00000 273 -4.1676 2.00000 274 -4.1488 2.00000 275 -4.1318 2.00000 276 -4.1233 2.00000 277 -3.9891 2.00000 278 -3.9745 2.00000 279 -3.7102 2.00000 280 -3.7053 2.00000 281 1.0527 0.00000 282 1.0958 0.00000 283 1.4738 0.00000 284 1.5790 0.00000 285 2.0073 0.00000 286 2.0112 0.00000 287 2.1123 0.00000 288 2.1672 0.00000 289 2.3003 0.00000 290 2.3105 0.00000 291 2.4780 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-.178E-03 -.227E-12 0.593E-12 0.286E-11 -.799E-14 -.711E-14 0.266E-13 0.164E-06 0.143E-07 -.304E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49247 8.06334 3.90749 -0.002423 0.001977 -0.001726 5.51293 8.49796 6.20163 -0.001598 0.005552 -0.002253 5.58260 13.34332 6.26667 -0.002170 -0.003486 -0.000580 5.68974 2.59562 5.75148 0.000921 0.003634 0.002146 9.51096 -0.03554 6.05324 0.002423 -0.001977 0.001726 2.88867 15.58544 3.75910 0.001598 -0.005552 0.002253 2.71186 5.43218 4.20924 -0.000921 -0.003634 -0.002146 2.81900 10.74008 3.69406 0.002170 0.003486 0.000580 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.91324 3.98671 0.73544 -0.008961 0.003234 0.006931 1.76330 13.03197 8.63456 -0.009454 -0.009423 -0.000041 5.65271 0.31886 1.88089 0.003488 0.001066 -0.001931 2.74889 7.70894 8.07983 -0.003488 -0.001066 0.001931 6.63830 11.05143 1.32616 0.009454 0.009423 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0.003231 -0.000422 5.98323 0.53016 7.86605 -0.004513 0.002175 -0.000931 4.57860 0.29940 7.19270 -0.002462 0.003639 0.005237 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2938616325 eV energy without entropy= -680.2938616325 energy(sigma->0) = -680.29386163 d Force = 0.2311833E-04[ 0.293E-04, 0.169E-04] d Energy = 0.3099948E-04-0.788E-05 d Force =-0.8404763E+00[-0.840E+00,-0.840E+00] d Ewald =-0.8404762E+00-0.766E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5499712E-04 (-0.1708550E-02) number of electron 560.0000001 magnetization augmentation part 34.7320591 magnetization free energy = -0.670637001142E+03 energy without entropy= -0.670637001142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3454016E-04 (-0.4153443E-04) number of electron 560.0000001 magnetization augmentation part 34.7319517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9607 0.9607 free energy = -0.670637035682E+03 energy without entropy= -0.670637035682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.1224573E-05 (-0.8643085E-06) number of electron 560.0000001 magnetization augmentation part 34.7319517 magnetization free energy = -0.670637034458E+03 energy without entropy= -0.670637034458E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8782 2 -39.0834 3 -38.4996 4 -38.5343 5 -38.8782 6 -39.0834 7 -38.5343 8 -38.4996 9 -42.4566 10 -42.7328 11 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-9.65688 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 104073.85900103410.81669************ -521.91308 228.44514 743.72874 Hartree113076.12829112683.07612************ -235.84648 41.53818 421.81410 E(xc) -2505.25074 -2507.48068 -2507.66702 -0.78402 0.21323 3.05723 Local ************************211473.41151 690.40151 -229.39140 -1059.46002 n-local -671.31956 -673.44328 -677.20827 -4.22701 6.38101 -2.61501 augment 150.48254 158.00547 165.93843 4.14792 -3.52233 -5.86161 Kinetic 10130.33682 10254.35619 10320.56559 69.96925 -44.15699 -101.21654 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06269 -10.62722 -8.28022 -0.80454 0.35045 0.69235 ------------------------------------------------------------------------------------- Total -0.49289 0.29794 -2.83586 0.94355 -0.14271 0.13925 in kB -0.22272 0.13463 -1.28141 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6.58708 0.57519 -0.002983 0.003221 0.009551 7.75082 9.25049 0.37130 0.007337 0.006986 -0.006010 0.92713 1.60950 0.91453 -0.000985 -0.003414 0.002113 0.54552 13.28895 1.41344 0.000249 -0.003001 -0.000398 2.47795 1.53983 0.80576 -0.002601 -0.005011 0.003207 2.07911 13.10864 1.43091 -0.009140 0.001801 0.003111 8.26925 2.04306 3.43633 -0.000067 -0.008135 -0.003298 7.38708 14.08122 4.12729 0.003971 -0.008374 0.000417 7.22984 3.10636 2.99337 0.008313 -0.001199 0.012789 7.09036 12.94560 3.11448 -0.002645 0.003128 -0.001069 5.98324 0.53010 7.86620 -0.004102 0.003082 -0.000461 4.57860 0.29944 7.19282 -0.001910 0.003511 0.005442 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2939102092 eV energy without entropy= -680.2939102092 energy(sigma->0) = -680.29391021 d Force = 0.4868026E-04[ 0.387E-04, 0.586E-04] d Energy = 0.4857664E-04 0.104E-06 d Force =-0.1680854E+01[-0.168E+01,-0.168E+01] d Ewald =-0.1680854E+01-0.551E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2408978E-03 (-0.6840612E-02) number of electron 560.0000002 magnetization augmentation part 34.7328029 magnetization free energy = -0.670636794785E+03 energy without entropy= -0.670636794785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1417115E-03 (-0.1663071E-03) number of electron 560.0000002 magnetization augmentation part 34.7325868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 0.9507 free energy = -0.670636936496E+03 energy without entropy= -0.670636936496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6396091E-05 (-0.3937869E-05) number of electron 560.0000002 magnetization augmentation part 34.7325868 magnetization free energy = -0.670636930100E+03 energy without entropy= -0.670636930100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8782 2 -39.0835 3 -38.5000 4 -38.5343 5 -38.8782 6 -39.0835 7 -38.5343 8 -38.5000 9 -42.4570 10 -42.7327 11 -43.5066 12 -43.3490 13 -43.4548 14 -43.4548 15 -43.3490 16 -43.5066 17 -97.8345 18 -98.3793 19 -98.3943 20 -98.7849 21 -98.3793 22 -97.8345 23 -98.7849 24 -98.3943 25 -97.2174 26 -97.2553 27 -97.3408 28 -96.7814 29 -97.2174 30 -97.2553 31 -96.7814 32 -97.3408 33 -77.7258 34 -78.5970 35 -77.7456 36 -77.9783 37 -77.1480 38 -78.1097 39 -77.3783 40 -77.7478 41 -78.1888 42 -78.5078 43 -78.4858 44 -78.4056 45 -77.6448 46 -78.1624 47 -77.8083 48 -78.1278 49 -79.2379 50 -80.0396 51 -78.5247 52 -78.8445 53 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-.158E-03 -.682E-12 0.274E-12 -.190E-11 0.266E-14 -.888E-15 0.844E-14 0.197E-06 -.214E-07 -.527E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49250 8.06357 3.90692 -0.002390 0.001461 -0.000685 5.51290 8.49779 6.20105 -0.001360 0.006159 -0.001599 5.58235 13.34350 6.26697 -0.001105 -0.003880 -0.001395 5.68961 2.59565 5.75158 0.001067 0.003581 0.001910 9.51093 -0.03577 6.05380 0.002390 -0.001461 0.000685 2.88871 15.58561 3.75967 0.001360 -0.006159 0.001599 2.71199 5.43215 4.20915 -0.001067 -0.003581 -0.001910 2.81926 10.73990 3.69375 0.001105 0.003880 0.001395 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.91284 3.98629 0.73590 -0.008342 0.002724 0.004918 1.76305 13.03173 8.63476 -0.011005 -0.011556 0.000885 5.65243 0.31834 1.88107 0.004282 0.001461 -0.002004 2.74917 7.70946 8.07965 -0.004282 -0.001461 0.002004 6.63856 11.05167 1.32597 0.011005 0.011556 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0.002911 -0.002330 5.98326 0.52997 7.86651 -0.003208 0.004964 0.000421 4.57860 0.29952 7.19306 -0.000771 0.003240 0.005854 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2939457116 eV energy without entropy= -680.2939457116 energy(sigma->0) = -680.29394571 d Force = 0.2974515E-04[-0.179E-04, 0.774E-04] d Energy = 0.3550244E-04-0.576E-05 d Force =-0.3361314E+01[-0.336E+01,-0.336E+01] d Ewald =-0.3361314E+01-0.611E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1014354E-03 (-0.1591752E-01) number of electron 560.0000003 magnetization augmentation part 34.7323380 magnetization free energy = -0.670636835061E+03 energy without entropy= -0.670636835061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3235361E-03 (-0.3798975E-03) number of electron 560.0000003 magnetization augmentation part 34.7324735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9245 0.9245 free energy = -0.670637158597E+03 energy without entropy= -0.670637158597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1351954E-04 (-0.8694050E-05) number of electron 560.0000003 magnetization augmentation part 34.7322979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 1.0550 1.5744 free energy = -0.670637145077E+03 energy without entropy= -0.670637145077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations 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----------------------------------------------------------------------------------------------- -.526E-05 0.938E-05 -.144E-03 -.711E-13 0.249E-12 0.270E-12 0.178E-14 -.444E-15 -.369E-13 0.224E-06 0.298E-07 -.361E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49250 8.06380 3.90636 -0.002259 0.001108 -0.000869 5.51284 8.49772 6.20047 -0.001226 0.005997 -0.001538 5.58208 13.34361 6.26724 -0.000722 -0.003821 -0.001392 5.68950 2.59573 5.75169 0.000869 0.003882 0.001424 9.51094 -0.03600 6.05436 0.002259 -0.001108 0.000869 2.88876 15.58568 3.76026 0.001226 -0.005997 0.001538 2.71210 5.43207 4.20903 -0.000869 -0.003882 -0.001424 2.81952 10.73979 3.69348 0.000722 0.003821 0.001392 9.00172 12.04170 4.98036 -0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 -0.000000 1.91234 3.98593 0.73642 -0.006003 0.000993 0.003301 1.76264 13.03132 8.63495 -0.008775 -0.009342 0.002162 5.65223 0.31785 1.88121 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4.12754 0.002962 0.001578 0.002007 7.22989 3.10576 2.99314 -0.000320 0.003459 0.002282 7.09049 12.94566 3.11471 -0.004727 0.002578 -0.005020 5.98325 0.52987 7.86696 -0.002730 0.005085 0.000530 4.57858 0.29969 7.19350 0.003058 0.000839 0.006638 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2943163240 eV energy without entropy= -680.2943163240 energy(sigma->0) = -680.29431632 d Force = 0.3195451E-03[ 0.235E-03, 0.404E-03] d Energy = 0.3706124E-03-0.511E-04 d Force =-0.3657745E+01[-0.366E+01,-0.366E+01] d Ewald =-0.3657744E+01-0.973E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000371 1 .order -0.000320 -0.000404 -0.000235 (g-gl).g = 0.129E-02 g.g = 0.141E-02 gl.gl = 0.183E-02 g(Force) = 0.141E-02 g(Stress)= 0.000E+00 ortho =-0.121E-03 gamma = 0.70341 trial = 0.30579 opt step = 0.42604 (harmonic = 0.72832) maximal distance =0.00192997 next E = -680.294366 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3297304E-05 (-0.2502287E-02) number of electron 560.0000004 magnetization augmentation part 34.7320978 magnetization free energy = -0.670637148375E+03 energy without entropy= -0.670637148375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5325161E-04 (-0.6497282E-04) number of electron 560.0000004 magnetization augmentation part 34.7321842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.670637201626E+03 energy without entropy= -0.670637201626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2888584E-05 (-0.1478566E-05) number of electron 560.0000004 magnetization augmentation part 34.7321842 magnetization free energy = -0.670637198738E+03 energy without entropy= -0.670637198738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8776 2 -39.0834 3 -38.5009 4 -38.5336 5 -38.8776 6 -39.0834 7 -38.5336 8 -38.5009 9 -42.4583 10 -42.7335 11 -43.5070 12 -43.3467 13 -43.4538 14 -43.4538 15 -43.3467 16 -43.5070 17 -97.8351 18 -98.3801 19 -98.3935 20 -98.7842 21 -98.3801 22 -97.8351 23 -98.7842 24 -98.3935 25 -97.2165 26 -97.2556 27 -97.3412 28 -96.7811 29 -97.2165 30 -97.2556 31 -96.7811 32 -97.3412 33 -77.7266 34 -78.5965 35 -77.7442 36 -77.9808 37 -77.1488 38 -78.1117 39 -77.3800 40 -77.7489 41 -78.1870 42 -78.5074 43 -78.4848 44 -78.4049 45 -77.6464 46 -78.1603 47 -77.8097 48 -78.1260 49 -79.2369 50 -80.0405 51 -78.5236 52 -78.8448 53 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-.139E-03 -.469E-12 -.693E-12 -.398E-12 0.444E-14 -.617E-13 0.127E-13 0.206E-06 0.185E-07 -.347E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49249 8.06390 3.90614 -0.002332 0.001139 -0.001071 5.51282 8.49769 6.20024 -0.001468 0.005775 -0.001570 5.58197 13.34365 6.26735 -0.000455 -0.004081 -0.001572 5.68946 2.59576 5.75174 0.000745 0.003915 0.001298 9.51094 -0.03610 6.05458 0.002332 -0.001139 0.001071 2.88878 15.58571 3.76048 0.001468 -0.005775 0.001570 2.71214 5.43204 4.20898 -0.000745 -0.003915 -0.001298 2.81963 10.73975 3.69337 0.000455 0.004081 0.001572 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.91214 3.98579 0.73663 -0.005074 0.000453 0.002552 1.76248 13.03116 8.63503 -0.008244 -0.008255 0.002685 5.65215 0.31766 1.88127 0.003786 0.001719 -0.000238 2.74945 7.71014 8.07946 -0.003786 -0.001719 0.000238 6.63912 11.05224 1.32569 0.008244 0.008255 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0.002544 -0.006048 5.98324 0.52983 7.86713 -0.002559 0.005065 0.000516 4.57858 0.29975 7.19367 0.004395 -0.000062 0.006918 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2944311594 eV energy without entropy= -680.2944311594 energy(sigma->0) = -680.29443116 d Force = 0.9969354E-04[ 0.107E-03, 0.923E-04] d Energy = 0.1148354E-03-0.151E-04 d Force =-0.1437858E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1437858E+01 0.387E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1356609E-03 (-0.9846263E-02) number of electron 560.0000004 magnetization augmentation part 34.7318612 magnetization free energy = -0.670637065965E+03 energy without entropy= -0.670637065965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2006125E-03 (-0.2360483E-03) number of electron 560.0000004 magnetization augmentation part 34.7319857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9307 0.9307 free energy = -0.670637266578E+03 energy without entropy= -0.670637266578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8802781E-05 (-0.5257602E-05) number of electron 560.0000004 magnetization augmentation part 34.7319857 magnetization free energy = -0.670637257775E+03 energy without entropy= -0.670637257775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8773 2 -39.0834 3 -38.5012 4 -38.5333 5 -38.8773 6 -39.0834 7 -38.5333 8 -38.5012 9 -42.4588 10 -42.7339 11 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6.87931 6.58960 0.57556 0.005522 0.000526 0.006011 7.75126 9.25272 0.36810 0.012359 0.002972 -0.004487 0.92659 1.60788 0.91622 0.000887 -0.001687 -0.000501 0.54478 13.28934 1.41539 0.006837 0.001850 0.003017 2.47731 1.53843 0.80675 -0.004622 -0.001880 0.001304 2.07814 13.10783 1.43306 -0.007539 0.003355 0.002409 8.26895 2.04250 3.43727 -0.009360 0.007211 0.002452 7.38639 14.08109 4.12772 0.001799 0.011101 0.003467 7.22999 3.10532 2.99308 -0.011545 0.009243 -0.011697 7.09055 12.94573 3.11486 -0.006454 0.002336 -0.008087 5.98323 0.52975 7.86749 -0.002103 0.005242 0.000487 4.57856 0.29988 7.19401 0.007269 -0.001918 0.007391 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000010 -0.000133 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2946127014 eV energy without entropy= -680.2946127014 energy(sigma->0) = -680.29461270 d Force = 0.1722437E-03[ 0.130E-03, 0.214E-03] d Energy = 0.1815421E-03-0.930E-05 d Force =-0.2874911E+01[-0.287E+01,-0.288E+01] d Ewald =-0.2874909E+01-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8785285E-03 (-0.3943668E-01) number of electron 560.0000006 magnetization augmentation part 34.7313761 magnetization free energy = -0.670636388049E+03 energy without entropy= -0.670636388049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.8144308E-03 (-0.9459584E-03) number of electron 560.0000006 magnetization augmentation part 34.7316356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.670637202480E+03 energy without entropy= -0.670637202480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3976528E-04 (-0.2087892E-04) number of electron 560.0000006 magnetization augmentation part 34.7313653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3239 1.0466 1.6012 free energy = -0.670637162715E+03 energy without entropy= -0.670637162715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2622794E-05 (-0.1666319E-04) number of electron 560.0000006 magnetization augmentation part 34.7311412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.9497 0.9395 0.9395 free energy = -0.670637160092E+03 energy without entropy= -0.670637160092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6966002E-07 (-0.2763646E-05) number of electron 560.0000006 magnetization augmentation part 34.7311412 magnetization free energy = -0.670637160162E+03 energy without entropy= -0.670637160162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8764 2 -39.0832 3 -38.5022 4 -38.5321 5 -38.8764 6 -39.0832 7 -38.5321 8 -38.5022 9 -42.4603 10 -42.7351 11 -43.5073 12 -43.3429 13 -43.4521 14 -43.4521 15 -43.3429 16 -43.5073 17 -97.8368 18 -98.3814 19 -98.3929 20 -98.7826 21 -98.3814 22 -97.8368 23 -98.7826 24 -98.3929 25 -97.2150 26 -97.2563 27 -97.3421 28 -96.7806 29 -97.2150 30 -97.2563 31 -96.7806 32 -97.3421 33 -77.7284 34 -78.5954 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-0.004695 0.002727 0.001365 8.26879 2.04213 3.43777 -0.016813 0.019865 0.007235 7.38603 14.08099 4.12795 0.000134 0.024351 0.005534 7.23012 3.10475 2.99300 -0.026728 0.017031 -0.030669 7.09064 12.94582 3.11505 -0.008711 0.001875 -0.012433 5.98320 0.52959 7.86820 -0.001303 0.005484 0.000655 4.57854 0.30014 7.19469 0.013218 -0.005653 0.008623 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000010 -0.000111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2947604083 eV energy without entropy= -680.2947604083 energy(sigma->0) = -680.29476041 d Force = 0.1440867E-03[ 0.277E-04, 0.260E-03] d Energy = 0.1477069E-03-0.362E-05 d Force =-0.5746599E+01[-0.574E+01,-0.575E+01] d Ewald =-0.5746599E+01 0.592E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1087286E-04 (-0.6751750E-02) number of electron 560.0000006 magnetization augmentation part 34.7308821 magnetization free energy = -0.670637170965E+03 energy without entropy= -0.670637170965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1456179E-03 (-0.1680437E-03) number of electron 560.0000006 magnetization augmentation part 34.7310870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 0.8928 free energy = -0.670637316583E+03 energy without entropy= -0.670637316583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6695009E-05 (-0.3436728E-05) number of electron 560.0000006 magnetization augmentation part 34.7310870 magnetization free energy = -0.670637309888E+03 energy without entropy= -0.670637309888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.001 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1251740 Edisp (eV): -9.65771 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 104090.96980103432.91937************ -523.99476 229.72102 745.14708 Hartree113093.96029112704.51183************ -238.01535 42.56545 422.85005 E(xc) -2505.26365 -2507.47845 -2507.67031 -0.78435 0.20879 3.05846 Local ************************211513.03660 694.54661 -231.80338 -1061.83859 n-local -671.27982 -673.40275 -677.16101 -4.17737 6.43775 -2.62808 augment 150.46756 157.98163 165.95072 4.16445 -3.51305 -5.86615 Kinetic 10130.36950 10254.14686 10320.85133 70.05623 -44.13859 -101.27378 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06481 -10.62181 -8.28202 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3.66336 -0.004651 -0.007701 -0.005063 1.09041 13.46934 3.36055 -0.008977 -0.005567 0.025348 5.71284 6.90642 1.49985 0.002834 0.003781 -0.002439 6.33127 8.61349 0.24422 0.000376 0.002788 -0.004899 6.88102 6.59156 0.57593 0.009705 0.000532 0.001950 7.75174 9.25449 0.36558 0.010031 0.001378 -0.004682 0.92618 1.60660 0.91752 0.001701 -0.000365 -0.002197 0.54425 13.28964 1.41691 0.010133 0.005460 0.005172 2.47678 1.53731 0.80755 -0.007321 0.001730 -0.000882 2.07728 13.10725 1.43476 -0.003637 0.002872 0.000983 8.26866 2.04207 3.43800 -0.014628 0.016208 0.006100 7.38589 14.08105 4.12807 0.000908 0.020669 0.005184 7.23006 3.10458 2.99285 -0.022366 0.015364 -0.024384 7.09064 12.94586 3.11508 -0.008230 0.001813 -0.011338 5.98319 0.52954 7.86849 -0.002059 0.004009 -0.000497 4.57858 0.30022 7.19500 0.010500 -0.004755 0.007862 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000010 -0.000102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2950248610 eV energy without entropy= -680.2950248610 energy(sigma->0) = -680.29502486 d Force = 0.2600450E-03[ 0.230E-03, 0.290E-03] d Energy = 0.2644527E-03-0.441E-05 d Force =-0.2214914E+01[-0.221E+01,-0.222E+01] d Ewald =-0.2214913E+01-0.377E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000264 1 .order -0.000260 -0.000290 -0.000230 (g-gl).g = 0.327E-02 g.g = 0.332E-02 gl.gl = 0.141E-02 g(Force) = 0.332E-02 g(Stress)= 0.000E+00 ortho = 0.575E-04 gamma = 2.32208 trial = 0.08388 opt step = 0.33552 (harmonic = 0.40723) maximal distance =0.00361064 next E = -680.295464 (d E = -0.00070) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1035855E-02 (-0.6070116E-01) number of electron 560.0000008 magnetization augmentation part 34.7297671 magnetization free energy = -0.670636280727E+03 energy without entropy= -0.670636280727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1258116E-02 (-0.1468463E-02) number of electron 560.0000008 magnetization augmentation part 34.7303778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8940 0.8940 free energy = -0.670637538844E+03 energy without entropy= -0.670637538844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6045996E-04 (-0.3291128E-04) number of electron 560.0000008 magnetization augmentation part 34.7299148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 1.0810 1.5332 free energy = -0.670637478384E+03 energy without entropy= -0.670637478384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7859591E-05 (-0.2748380E-04) number of electron 560.0000008 magnetization augmentation part 34.7295134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 1.9536 0.9288 0.9288 free energy = -0.670637470524E+03 energy without entropy= -0.670637470524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9254727E-06 (-0.4750881E-05) number of electron 560.0000008 magnetization augmentation part 34.7295134 magnetization free energy = -0.670637469599E+03 energy without entropy= -0.670637469599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8734 2 -39.0814 3 -38.4996 4 -38.5319 5 -38.8734 6 -39.0814 7 -38.5319 8 -38.4996 9 -42.4596 10 -42.7367 11 -43.5076 12 -43.3419 13 -43.4523 14 -43.4523 15 -43.3419 16 -43.5076 17 -97.8375 18 -98.3819 19 -98.3945 20 -98.7819 21 -98.3819 22 -97.8375 23 -98.7819 24 -98.3945 25 -97.2144 26 -97.2559 27 -97.3394 28 -96.7798 29 -97.2143 30 -97.2559 31 -96.7798 32 -97.3394 33 -77.7258 34 -78.5931 35 -77.7503 36 -77.9881 37 -77.1507 38 -78.1172 39 -77.3810 40 -77.7490 41 -78.1901 42 -78.5042 43 -78.4886 44 -78.4051 45 -77.6453 46 -78.1578 47 -77.8069 48 -78.1240 49 -79.2362 50 -80.0414 51 -78.5202 52 -78.8456 53 -78.3821 54 -78.0492 55 -78.2807 56 -79.0465 57 -78.6837 58 -78.7981 59 -77.7005 60 -78.5931 61 -77.7258 62 -77.9881 63 -77.7503 64 -78.1172 65 -77.1507 66 -77.7490 67 -77.3810 68 -78.5042 69 -78.1901 70 -78.4051 71 -78.4886 72 -78.1578 73 -77.6453 74 -78.1240 75 -77.8069 76 -79.2362 77 -80.0414 78 -78.8456 79 -78.5202 80 -78.0492 81 -78.3821 82 -79.0465 83 -78.2807 84 -78.7981 85 -78.6837 86 -77.7005 87 -42.4575 88 -42.7255 89 -43.7297 90 -43.6574 91 -42.2488 92 -41.9314 93 -41.4920 94 -42.3656 95 -41.3030 96 -41.5956 97 -41.6858 98 -41.6560 99 -42.0944 100 -42.4345 101 -41.5364 102 -42.3899 103 -42.3238 104 -42.1599 105 -42.1331 106 -42.3284 107 -41.5580 108 -41.6004 109 -42.4575 110 -42.7255 111 -43.7297 112 -43.6574 113 -41.9314 114 -42.2488 115 -42.3655 116 -41.4920 117 -41.5956 118 -41.3030 119 -41.6561 120 -41.6858 121 -42.4345 122 -42.0944 123 -42.3899 124 -41.5364 125 -42.1599 126 -42.3238 127 -42.3285 128 -42.1331 129 -41.5580 130 -41.6004 E-fermi : -3.4532 XC(G=0): -4.1482 alpha+bet : -3.3226 Fermi energy: -3.4532375197 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.3422 2.00000 102 -12.3323 2.00000 103 -12.0034 2.00000 104 -11.9869 2.00000 105 -11.7050 2.00000 106 -11.6948 2.00000 107 -11.4953 2.00000 108 -11.4719 2.00000 109 -11.4551 2.00000 110 -11.4040 2.00000 111 -11.3982 2.00000 112 -11.3448 2.00000 113 -11.2206 2.00000 114 -11.1396 2.00000 115 -11.1270 2.00000 116 -10.9944 2.00000 117 -10.7766 2.00000 118 -10.7666 2.00000 119 -10.7069 2.00000 120 -10.6925 2.00000 121 -10.6010 2.00000 122 -10.6008 2.00000 123 -10.5239 2.00000 124 -10.4859 2.00000 125 -10.3681 2.00000 126 -10.3605 2.00000 127 -10.3580 2.00000 128 -10.3367 2.00000 129 -10.2321 2.00000 130 -10.2262 2.00000 131 -10.0783 2.00000 132 -9.9556 2.00000 133 -9.9357 2.00000 134 -9.9260 2.00000 135 -9.9088 2.00000 136 -9.8672 2.00000 137 -9.8488 2.00000 138 -9.7831 2.00000 139 -9.7476 2.00000 140 -9.6229 2.00000 141 -9.4864 2.00000 142 -9.4626 2.00000 143 -9.3710 2.00000 144 -9.3698 2.00000 145 -9.3046 2.00000 146 -9.2991 2.00000 147 -9.2926 2.00000 148 -9.2889 2.00000 149 -8.9740 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2.00000 200 -6.3662 2.00000 201 -6.3595 2.00000 202 -6.3467 2.00000 203 -6.3140 2.00000 204 -6.2943 2.00000 205 -6.2230 2.00000 206 -6.1981 2.00000 207 -6.1563 2.00000 208 -6.1418 2.00000 209 -6.0865 2.00000 210 -6.0654 2.00000 211 -6.0277 2.00000 212 -5.9954 2.00000 213 -5.9949 2.00000 214 -5.9393 2.00000 215 -5.9089 2.00000 216 -5.9008 2.00000 217 -5.8186 2.00000 218 -5.7643 2.00000 219 -5.7018 2.00000 220 -5.6909 2.00000 221 -5.6431 2.00000 222 -5.6413 2.00000 223 -5.6119 2.00000 224 -5.5476 2.00000 225 -5.5282 2.00000 226 -5.4858 2.00000 227 -5.4808 2.00000 228 -5.4421 2.00000 229 -5.4334 2.00000 230 -5.3664 2.00000 231 -5.2305 2.00000 232 -5.2202 2.00000 233 -5.1978 2.00000 234 -5.1935 2.00000 235 -5.1713 2.00000 236 -5.1415 2.00000 237 -5.0890 2.00000 238 -5.0602 2.00000 239 -5.0395 2.00000 240 -5.0338 2.00000 241 -4.9892 2.00000 242 -4.9786 2.00000 243 -4.9371 2.00000 244 -4.9234 2.00000 245 -4.8795 2.00000 246 -4.8595 2.00000 247 -4.8564 2.00000 248 -4.8451 2.00000 249 -4.7947 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0.00000 301 3.2186 0.00000 302 3.2709 0.00000 303 3.2837 0.00000 304 3.3254 0.00000 305 3.3376 0.00000 306 3.3722 0.00000 307 3.4635 0.00000 308 3.4937 0.00000 309 3.5083 0.00000 310 3.5493 0.00000 311 3.5761 0.00000 312 3.5790 0.00000 313 3.6267 0.00000 314 3.6453 0.00000 315 3.7263 0.00000 316 3.7407 0.00000 317 3.7998 0.00000 318 3.8539 0.00000 319 3.8809 0.00000 320 3.9681 0.00000 321 3.9718 0.00000 322 3.9846 0.00000 323 4.0105 0.00000 324 4.0358 0.00000 325 4.0821 0.00000 326 4.1307 0.00000 327 4.1642 0.00000 328 4.1653 0.00000 329 4.1729 0.00000 330 4.2428 0.00000 331 4.2439 0.00000 332 4.2647 0.00000 333 4.2946 0.00000 334 4.3113 0.00000 335 4.3498 0.00000 336 4.3877 0.00000 337 4.3973 0.00000 338 4.4096 0.00000 339 4.4199 0.00000 340 4.4943 0.00000 341 4.5020 0.00000 342 4.5174 0.00000 343 4.5583 0.00000 344 4.5625 0.00000 345 4.6175 0.00000 346 4.6203 0.00000 347 4.6374 0.00000 348 4.6718 0.00000 349 4.6719 0.00000 350 4.6918 0.00000 351 4.7097 0.00000 352 4.7363 0.00000 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-22.6011 2.00000 49 -22.5378 2.00000 50 -22.5364 2.00000 51 -22.4576 2.00000 52 -22.4541 2.00000 53 -22.4247 2.00000 54 -22.4245 2.00000 55 -22.2312 2.00000 56 -22.2308 2.00000 57 -22.1115 2.00000 58 -22.1104 2.00000 59 -22.0387 2.00000 60 -22.0366 2.00000 61 -21.9808 2.00000 62 -21.9785 2.00000 63 -17.0504 2.00000 64 -17.0493 2.00000 65 -16.9189 2.00000 66 -16.9163 2.00000 67 -16.8234 2.00000 68 -16.8231 2.00000 69 -16.4312 2.00000 70 -16.4307 2.00000 71 -15.3910 2.00000 72 -15.3895 2.00000 73 -15.3082 2.00000 74 -15.3076 2.00000 75 -15.2623 2.00000 76 -15.2618 2.00000 77 -15.1199 2.00000 78 -15.1196 2.00000 79 -15.0794 2.00000 80 -15.0789 2.00000 81 -15.0670 2.00000 82 -15.0662 2.00000 83 -14.8517 2.00000 84 -14.8276 2.00000 85 -14.8026 2.00000 86 -14.7938 2.00000 87 -14.7713 2.00000 88 -14.7558 2.00000 89 -14.7514 2.00000 90 -14.7442 2.00000 91 -14.7409 2.00000 92 -14.7336 2.00000 93 -14.7052 2.00000 94 -14.6835 2.00000 95 -12.9258 2.00000 96 -12.9179 2.00000 97 -12.6809 2.00000 98 -12.6666 2.00000 99 -12.5317 2.00000 100 -12.5071 2.00000 101 -12.3361 2.00000 102 -12.3350 2.00000 103 -12.0259 2.00000 104 -12.0226 2.00000 105 -11.7088 2.00000 106 -11.6991 2.00000 107 -11.4981 2.00000 108 -11.4705 2.00000 109 -11.4599 2.00000 110 -11.3991 2.00000 111 -11.3983 2.00000 112 -11.3541 2.00000 113 -11.2232 2.00000 114 -11.1334 2.00000 115 -11.1204 2.00000 116 -10.9934 2.00000 117 -10.7922 2.00000 118 -10.7764 2.00000 119 -10.6969 2.00000 120 -10.6892 2.00000 121 -10.6034 2.00000 122 -10.6018 2.00000 123 -10.5207 2.00000 124 -10.5168 2.00000 125 -10.3723 2.00000 126 -10.3442 2.00000 127 -10.3423 2.00000 128 -10.3289 2.00000 129 -10.2153 2.00000 130 -10.2119 2.00000 131 -10.0963 2.00000 132 -9.9705 2.00000 133 -9.9233 2.00000 134 -9.9138 2.00000 135 -9.8984 2.00000 136 -9.8733 2.00000 137 -9.8337 2.00000 138 -9.7860 2.00000 139 -9.7027 2.00000 140 -9.6277 2.00000 141 -9.4768 2.00000 142 -9.4348 2.00000 143 -9.4105 2.00000 144 -9.3844 2.00000 145 -9.3397 2.00000 146 -9.3003 2.00000 147 -9.2955 2.00000 148 -9.2940 2.00000 149 -8.9692 2.00000 150 -8.8501 2.00000 151 -8.8331 2.00000 152 -8.7543 2.00000 153 -8.6806 2.00000 154 -8.6509 2.00000 155 -8.6332 2.00000 156 -8.5767 2.00000 157 -8.5760 2.00000 158 -8.5246 2.00000 159 -8.3396 2.00000 160 -8.2537 2.00000 161 -8.1988 2.00000 162 -8.1740 2.00000 163 -8.1441 2.00000 164 -8.1084 2.00000 165 -7.8705 2.00000 166 -7.8640 2.00000 167 -7.5564 2.00000 168 -7.5259 2.00000 169 -7.3386 2.00000 170 -7.3310 2.00000 171 -7.2824 2.00000 172 -7.2655 2.00000 173 -7.1811 2.00000 174 -7.1441 2.00000 175 -7.1328 2.00000 176 -7.1061 2.00000 177 -7.0666 2.00000 178 -7.0115 2.00000 179 -6.9154 2.00000 180 -6.8912 2.00000 181 -6.8642 2.00000 182 -6.8544 2.00000 183 -6.8140 2.00000 184 -6.7816 2.00000 185 -6.7562 2.00000 186 -6.7452 2.00000 187 -6.7322 2.00000 188 -6.7110 2.00000 189 -6.6796 2.00000 190 -6.6293 2.00000 191 -6.6255 2.00000 192 -6.5926 2.00000 193 -6.5649 2.00000 194 -6.5410 2.00000 195 -6.5055 2.00000 196 -6.4893 2.00000 197 -6.4341 2.00000 198 -6.4291 2.00000 199 -6.4141 2.00000 200 -6.3674 2.00000 201 -6.3365 2.00000 202 -6.3358 2.00000 203 -6.3170 2.00000 204 -6.2562 2.00000 205 -6.2084 2.00000 206 -6.1923 2.00000 207 -6.1569 2.00000 208 -6.1328 2.00000 209 -6.1087 2.00000 210 -6.0510 2.00000 211 -6.0316 2.00000 212 -6.0015 2.00000 213 -5.9845 2.00000 214 -5.9658 2.00000 215 -5.9391 2.00000 216 -5.9003 2.00000 217 -5.8274 2.00000 218 -5.7521 2.00000 219 -5.7195 2.00000 220 -5.7119 2.00000 221 -5.6704 2.00000 222 -5.6667 2.00000 223 -5.6231 2.00000 224 -5.5449 2.00000 225 -5.5172 2.00000 226 -5.5015 2.00000 227 -5.4858 2.00000 228 -5.4620 2.00000 229 -5.4158 2.00000 230 -5.3510 2.00000 231 -5.2461 2.00000 232 -5.2453 2.00000 233 -5.1970 2.00000 234 -5.1598 2.00000 235 -5.1306 2.00000 236 -5.1263 2.00000 237 -5.1094 2.00000 238 -5.0821 2.00000 239 -5.0487 2.00000 240 -5.0266 2.00000 241 -5.0148 2.00000 242 -4.9775 2.00000 243 -4.9083 2.00000 244 -4.8754 2.00000 245 -4.8733 2.00000 246 -4.8605 2.00000 247 -4.8585 2.00000 248 -4.8263 2.00000 249 -4.8108 2.00000 250 -4.8029 2.00000 251 -4.7928 2.00000 252 -4.7726 2.00000 253 -4.7550 2.00000 254 -4.7528 2.00000 255 -4.7118 2.00000 256 -4.7029 2.00000 257 -4.6811 2.00000 258 -4.6681 2.00000 259 -4.6528 2.00000 260 -4.6462 2.00000 261 -4.5018 2.00000 262 -4.4945 2.00000 263 -4.4582 2.00000 264 -4.4478 2.00000 265 -4.3854 2.00000 266 -4.3832 2.00000 267 -4.3605 2.00000 268 -4.3603 2.00000 269 -4.2947 2.00000 270 -4.2905 2.00000 271 -4.2379 2.00000 272 -4.2109 2.00000 273 -4.1677 2.00000 274 -4.1488 2.00000 275 -4.1341 2.00000 276 -4.1258 2.00000 277 -3.9926 2.00000 278 -3.9780 2.00000 279 -3.7131 2.00000 280 -3.7081 2.00000 281 1.0501 0.00000 282 1.0923 0.00000 283 1.4752 0.00000 284 1.5801 0.00000 285 2.0077 0.00000 286 2.0127 0.00000 287 2.1160 0.00000 288 2.1708 0.00000 289 2.3013 0.00000 290 2.3113 0.00000 291 2.4812 0.00000 292 2.5708 0.00000 293 2.6384 0.00000 294 2.6690 0.00000 295 2.8697 0.00000 296 2.9738 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49242 8.06505 3.90342 -0.001517 -0.001175 0.001362 5.51253 8.49743 6.19736 -0.000785 0.005446 -0.002205 5.58068 13.34412 6.26866 0.001601 -0.004534 -0.002004 5.68893 2.59623 5.75233 0.000298 0.003642 -0.000022 9.51101 -0.03725 6.05731 0.001517 0.001175 -0.001362 2.88907 15.58597 3.76337 0.000785 -0.005446 0.002205 2.71268 5.43157 4.20839 -0.000298 -0.003642 0.000022 2.82092 10.73928 3.69207 -0.001601 0.004534 0.002004 9.00172 12.04170 4.98036 0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 0.000000 1.90966 3.98397 0.73916 0.006954 -0.007334 -0.006062 1.76043 13.02913 8.63609 0.005544 0.009500 0.006126 5.65120 0.31532 1.88201 0.001976 0.006051 0.006315 2.75040 7.71248 8.07872 -0.001976 -0.006051 -0.006315 6.64117 11.05427 1.32463 -0.005544 -0.009500 -0.006126 6.49194 4.04383 9.22157 -0.006954 0.007334 0.006062 8.47526 13.48166 8.02101 0.002188 -0.010828 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0.005985 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000009 -0.000075 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2955285362 eV energy without entropy= -680.2955285362 energy(sigma->0) = -680.29552854 d Force = 0.4984518E-03[ 0.306E-03, 0.691E-03] d Energy = 0.5036752E-03-0.522E-05 d Force =-0.6639988E+01[-0.664E+01,-0.664E+01] d Ewald =-0.6639987E+01-0.102E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5888638E-02 (-0.2436938E+00) number of electron 560.0000009 magnetization augmentation part 34.7276139 magnetization free energy = -0.670631581886E+03 energy without entropy= -0.670631581886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5265451E-02 (-0.6022020E-02) number of electron 560.0000009 magnetization augmentation part 34.7289642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 0.8790 free energy = -0.670636847337E+03 energy without entropy= -0.670636847337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2754506E-03 (-0.1270055E-03) number of electron 560.0000009 magnetization augmentation part 34.7278878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 1.0735 1.5418 free energy = -0.670636571886E+03 energy without entropy= -0.670636571886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4601176E-04 (-0.1170859E-03) number of electron 560.0000009 magnetization augmentation part 34.7269235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2510 1.8750 0.9390 0.9390 free energy = -0.670636525875E+03 energy without entropy= -0.670636525875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1130767E-04 (-0.2066563E-04) number of electron 560.0000009 magnetization augmentation part 34.7272815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 2.4208 1.0051 1.0051 0.8567 free energy = -0.670636514567E+03 energy without entropy= -0.670636514567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6477138E-05 (-0.5858624E-05) number of electron 560.0000009 magnetization augmentation part 34.7272815 magnetization free energy = -0.670636521044E+03 energy without entropy= -0.670636521044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8681 2 -39.0783 3 -38.4946 4 -38.5320 5 -38.8681 6 -39.0783 7 -38.5320 8 -38.4946 9 -42.4578 10 -42.7394 11 -43.5081 12 -43.3405 13 -43.4535 14 -43.4535 15 -43.3405 16 -43.5081 17 -97.8380 18 -98.3826 19 -98.3963 20 -98.7816 21 -98.3826 22 -97.8380 23 -98.7816 24 -98.3963 25 -97.2135 26 -97.2556 27 -97.3349 28 -96.7787 29 -97.2135 30 -97.2556 31 -96.7787 32 -97.3349 33 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0.005408 0.003160 -0.000472 8.26746 2.04146 3.44006 0.004921 -0.017649 -0.003108 7.38459 14.08155 4.12913 0.007714 -0.013919 0.002486 7.22957 3.10310 2.99145 0.018769 -0.000526 0.034132 7.09063 12.94625 3.11533 -0.003340 0.001198 0.000670 5.98304 0.52915 7.87109 -0.009665 -0.009908 -0.009978 4.57898 0.30096 7.19780 -0.013314 0.002833 0.002030 ----------------------------------------------------------------------------------- total drift: -0.000006 0.000009 -0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2952668122 eV energy without entropy= -680.2952668122 energy(sigma->0) = -680.29526681 d Force =-0.3386817E-03[-0.129E-02, 0.613E-03] d Energy =-0.2617239E-03-0.770E-04 d Force =-0.1325857E+02[-0.132E+02,-0.133E+02] d Ewald =-0.1325857E+02 0.273E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1389078E-02 (-0.1119077E+00) number of electron 560.0000008 magnetization augmentation part 34.7290420 magnetization free energy = -0.670635125489E+03 energy without entropy= -0.670635125489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2377791E-02 (-0.2726516E-02) number of electron 560.0000008 magnetization augmentation part 34.7284931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8754 0.8754 free energy = -0.670637503280E+03 energy without entropy= -0.670637503280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1269940E-03 (-0.5823474E-04) number of electron 560.0000008 magnetization augmentation part 34.7288984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2975 1.0936 1.5015 free energy = -0.670637376286E+03 energy without entropy= -0.670637376286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2229671E-04 (-0.5295221E-04) number of electron 560.0000008 magnetization augmentation part 34.7293425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 1.8631 0.9347 0.9347 free energy = -0.670637353989E+03 energy without entropy= -0.670637353989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4212561E-05 (-0.9052675E-05) number of electron 560.0000008 magnetization augmentation part 34.7293425 magnetization free energy = -0.670637349777E+03 energy without entropy= -0.670637349777E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8707 2 -39.0796 3 -38.4963 4 -38.5320 5 -38.8707 6 -39.0796 7 -38.5320 8 -38.4963 9 -42.4581 10 -42.7381 11 -43.5084 12 -43.3406 13 -43.4532 14 -43.4532 15 -43.3406 16 -43.5084 17 -97.8366 18 -98.3824 19 -98.3940 20 -98.7823 21 -98.3824 22 -97.8366 23 -98.7823 24 -98.3940 25 -97.2139 26 -97.2560 27 -97.3367 28 -96.7789 29 -97.2139 30 -97.2560 31 -96.7789 32 -97.3367 33 -77.7234 34 -78.5915 35 -77.7546 36 -77.9909 37 -77.1498 38 -78.1188 39 -77.3785 40 -77.7477 41 -78.1911 42 -78.5048 43 -78.4910 44 -78.4057 45 -77.6414 46 -78.1574 47 -77.8049 48 -78.1252 49 -79.2371 50 -80.0444 51 -78.5192 52 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0.004609 0.001574 0.003821 7.22979 3.10377 2.99208 0.000200 0.006506 0.007749 7.09063 12.94608 3.11522 -0.005564 0.001388 -0.004554 5.98311 0.52933 7.86991 -0.006451 -0.003868 -0.005594 4.57880 0.30063 7.19654 -0.002645 -0.000690 0.004903 ----------------------------------------------------------------------------------- total drift: -0.000006 0.000010 -0.000047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2956300471 eV energy without entropy= -680.2956300471 energy(sigma->0) = -680.29563005 d Force = 0.4418634E-03[ 0.908E-05, 0.875E-03] d Energy = 0.3632348E-03 0.786E-04 d Force = 0.8986181E+01[ 0.899E+01, 0.898E+01] d Ewald = 0.8986182E+01-0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1129576E-03 (-0.6879216E-02) number of electron 560.0000009 magnetization augmentation part 34.7296730 magnetization free energy = -0.670637241032E+03 energy without entropy= -0.670637241032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1450796E-03 (-0.1676362E-03) number of electron 560.0000009 magnetization augmentation part 34.7295909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 0.8803 free energy = -0.670637386112E+03 energy without entropy= -0.670637386112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8082920E-05 (-0.3494943E-05) number of electron 560.0000009 magnetization augmentation part 34.7295909 magnetization free energy = -0.670637378029E+03 energy without entropy= -0.670637378029E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251734 Edisp (eV): -9.65849 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 104103.21885103449.89367************ -527.78317 230.41339 745.58284 Hartree113106.64471112720.44479************ -240.22471 43.35019 423.20234 E(xc) -2505.25464 -2507.45679 -2507.65765 -0.78624 0.20328 3.05959 Local ************************211542.98356 700.25693 -233.37727 -1062.66425 n-local -671.19792 -673.33864 -677.18932 -4.22042 6.45257 -2.61806 augment 150.45612 157.95185 165.94960 4.17603 -3.51141 -5.86820 Kinetic 10130.30872 10253.76230 10321.09866 70.26565 -44.08547 -101.32794 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06470 -10.61522 -8.28329 -0.79891 0.35392 0.69631 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2958723895 eV energy without entropy= -680.2958723895 energy(sigma->0) = -680.29587239 d Force = 0.2338081E-03[ 0.196E-03, 0.272E-03] d Energy = 0.2423424E-03-0.853E-05 d Force =-0.2705895E+01[-0.271E+01,-0.271E+01] d Ewald =-0.2705896E+01 0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000242 1 .order -0.000234 -0.000272 -0.000196 (g-gl).g = 0.165E-02 g.g = 0.164E-02 gl.gl = 0.332E-02 g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho =-0.266E-04 gamma = 0.49546 trial = 0.16662 opt step = 0.59936 (harmonic = 0.59936) maximal distance =0.00353877 next E = -680.296118 (d E = -0.00049) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1180482E-02 (-0.4579525E-01) number of electron 560.0000009 magnetization augmentation part 34.7308491 magnetization free energy = -0.670636205629E+03 energy without entropy= -0.670636205629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9640244E-03 (-0.1118110E-02) number of electron 560.0000009 magnetization augmentation part 34.7308185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9009 0.9009 free energy = -0.670637169654E+03 energy without entropy= -0.670637169654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4468085E-04 (-0.2553556E-04) number of electron 560.0000009 magnetization augmentation part 34.7304136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 1.1593 1.4750 free energy = -0.670637124973E+03 energy without entropy= -0.670637124973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3507361E-05 (-0.2130477E-04) number of electron 560.0000009 magnetization augmentation part 34.7302850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2514 1.8692 0.9425 0.9425 free energy = -0.670637121466E+03 energy without entropy= -0.670637121466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1197375E-05 (-0.3563471E-05) number of electron 560.0000009 magnetization augmentation part 34.7302850 magnetization free energy = -0.670637120268E+03 energy without entropy= -0.670637120268E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8697 2 -39.0790 3 -38.4986 4 -38.5306 5 -38.8697 6 -39.0790 7 -38.5306 8 -38.4986 9 -42.4606 10 -42.7360 11 -43.5083 12 -43.3405 13 -43.4503 14 -43.4503 15 -43.3405 16 -43.5083 17 -97.8361 18 -98.3817 19 -98.3965 20 -98.7812 21 -98.3817 22 -97.8361 23 -98.7812 24 -98.3965 25 -97.2135 26 -97.2553 27 -97.3366 28 -96.7777 29 -97.2135 30 -97.2553 31 -96.7777 32 -97.3366 33 -77.7286 34 -78.5965 35 -77.7559 36 -77.9898 37 -77.1516 38 -78.1186 39 -77.3767 40 -77.7464 41 -78.1858 42 -78.5022 43 -78.4910 44 -78.4016 45 -77.6404 46 -78.1576 47 -77.8110 48 -78.1231 49 -79.2384 50 -80.0440 51 -78.5236 52 -78.8430 53 -78.3808 54 -78.0475 55 -78.2788 56 -79.0475 57 -78.6812 58 -78.7969 59 -77.7008 60 -78.5965 61 -77.7286 62 -77.9898 63 -77.7559 64 -78.1186 65 -77.1516 66 -77.7464 67 -77.3767 68 -78.5022 69 -78.1858 70 -78.4016 71 -78.4910 72 -78.1576 73 -77.6404 74 -78.1231 75 -77.8110 76 -79.2384 77 -80.0440 78 -78.8430 79 -78.5236 80 -78.0475 81 -78.3808 82 -79.0475 83 -78.2788 84 -78.7969 85 -78.6812 86 -77.7008 87 -42.4658 88 -42.7377 89 -43.7331 90 -43.6617 91 -42.2653 92 -41.9293 93 -41.5054 94 -42.3510 95 -41.2982 96 -41.5929 97 -41.6849 98 -41.6517 99 -42.0990 100 -42.4368 101 -41.5344 102 -42.3941 103 -42.3123 104 -42.1673 105 -42.1279 106 -42.3155 107 -41.5620 108 -41.6033 109 -42.4658 110 -42.7377 111 -43.7331 112 -43.6617 113 -41.9293 114 -42.2652 115 -42.3510 116 -41.5054 117 -41.5929 118 -41.2982 119 -41.6517 120 -41.6849 121 -42.4368 122 -42.0990 123 -42.3941 124 -41.5344 125 -42.1673 126 -42.3123 127 -42.3155 128 -42.1279 129 -41.5620 130 -41.6033 E-fermi : -3.4544 XC(G=0): -4.1537 alpha+bet : -3.3226 Fermi energy: -3.4543756117 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.3441 2.00000 102 -12.3342 2.00000 103 -12.0009 2.00000 104 -11.9852 2.00000 105 -11.7150 2.00000 106 -11.7053 2.00000 107 -11.4960 2.00000 108 -11.4798 2.00000 109 -11.4684 2.00000 110 -11.4056 2.00000 111 -11.3995 2.00000 112 -11.3394 2.00000 113 -11.2162 2.00000 114 -11.1342 2.00000 115 -11.1210 2.00000 116 -10.9888 2.00000 117 -10.7754 2.00000 118 -10.7661 2.00000 119 -10.7044 2.00000 120 -10.6900 2.00000 121 -10.6008 2.00000 122 -10.6008 2.00000 123 -10.5238 2.00000 124 -10.4861 2.00000 125 -10.3640 2.00000 126 -10.3588 2.00000 127 -10.3546 2.00000 128 -10.3360 2.00000 129 -10.2315 2.00000 130 -10.2258 2.00000 131 -10.0787 2.00000 132 -9.9560 2.00000 133 -9.9370 2.00000 134 -9.9269 2.00000 135 -9.9084 2.00000 136 -9.8669 2.00000 137 -9.8491 2.00000 138 -9.7827 2.00000 139 -9.7478 2.00000 140 -9.6227 2.00000 141 -9.4865 2.00000 142 -9.4627 2.00000 143 -9.3705 2.00000 144 -9.3695 2.00000 145 -9.3047 2.00000 146 -9.3003 2.00000 147 -9.2947 2.00000 148 -9.2898 2.00000 149 -8.9728 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2.00000 200 -6.3660 2.00000 201 -6.3592 2.00000 202 -6.3469 2.00000 203 -6.3143 2.00000 204 -6.2935 2.00000 205 -6.2221 2.00000 206 -6.1971 2.00000 207 -6.1563 2.00000 208 -6.1416 2.00000 209 -6.0854 2.00000 210 -6.0644 2.00000 211 -6.0277 2.00000 212 -5.9964 2.00000 213 -5.9962 2.00000 214 -5.9391 2.00000 215 -5.9090 2.00000 216 -5.9005 2.00000 217 -5.8183 2.00000 218 -5.7626 2.00000 219 -5.7027 2.00000 220 -5.6913 2.00000 221 -5.6430 2.00000 222 -5.6406 2.00000 223 -5.6111 2.00000 224 -5.5477 2.00000 225 -5.5271 2.00000 226 -5.4849 2.00000 227 -5.4797 2.00000 228 -5.4408 2.00000 229 -5.4323 2.00000 230 -5.3667 2.00000 231 -5.2298 2.00000 232 -5.2192 2.00000 233 -5.1966 2.00000 234 -5.1921 2.00000 235 -5.1707 2.00000 236 -5.1407 2.00000 237 -5.0879 2.00000 238 -5.0592 2.00000 239 -5.0376 2.00000 240 -5.0320 2.00000 241 -4.9884 2.00000 242 -4.9771 2.00000 243 -4.9357 2.00000 244 -4.9227 2.00000 245 -4.8788 2.00000 246 -4.8571 2.00000 247 -4.8541 2.00000 248 -4.8444 2.00000 249 -4.7939 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0.00000 301 3.2173 0.00000 302 3.2707 0.00000 303 3.2820 0.00000 304 3.3246 0.00000 305 3.3373 0.00000 306 3.3735 0.00000 307 3.4605 0.00000 308 3.4910 0.00000 309 3.5072 0.00000 310 3.5487 0.00000 311 3.5752 0.00000 312 3.5756 0.00000 313 3.6225 0.00000 314 3.6452 0.00000 315 3.7217 0.00000 316 3.7420 0.00000 317 3.7988 0.00000 318 3.8540 0.00000 319 3.8808 0.00000 320 3.9683 0.00000 321 3.9698 0.00000 322 3.9836 0.00000 323 4.0108 0.00000 324 4.0334 0.00000 325 4.0809 0.00000 326 4.1302 0.00000 327 4.1603 0.00000 328 4.1629 0.00000 329 4.1718 0.00000 330 4.2398 0.00000 331 4.2400 0.00000 332 4.2609 0.00000 333 4.2952 0.00000 334 4.3102 0.00000 335 4.3488 0.00000 336 4.3853 0.00000 337 4.3934 0.00000 338 4.4090 0.00000 339 4.4176 0.00000 340 4.4931 0.00000 341 4.5007 0.00000 342 4.5175 0.00000 343 4.5580 0.00000 344 4.5630 0.00000 345 4.6176 0.00000 346 4.6202 0.00000 347 4.6379 0.00000 348 4.6695 0.00000 349 4.6709 0.00000 350 4.6922 0.00000 351 4.7077 0.00000 352 4.7341 0.00000 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-22.5997 2.00000 49 -22.5355 2.00000 50 -22.5341 2.00000 51 -22.4583 2.00000 52 -22.4548 2.00000 53 -22.4275 2.00000 54 -22.4273 2.00000 55 -22.2342 2.00000 56 -22.2337 2.00000 57 -22.1182 2.00000 58 -22.1172 2.00000 59 -22.0394 2.00000 60 -22.0374 2.00000 61 -21.9761 2.00000 62 -21.9738 2.00000 63 -17.0476 2.00000 64 -17.0465 2.00000 65 -16.9182 2.00000 66 -16.9157 2.00000 67 -16.8227 2.00000 68 -16.8224 2.00000 69 -16.4290 2.00000 70 -16.4284 2.00000 71 -15.3887 2.00000 72 -15.3872 2.00000 73 -15.3060 2.00000 74 -15.3055 2.00000 75 -15.2601 2.00000 76 -15.2595 2.00000 77 -15.1165 2.00000 78 -15.1162 2.00000 79 -15.0758 2.00000 80 -15.0753 2.00000 81 -15.0634 2.00000 82 -15.0626 2.00000 83 -14.8506 2.00000 84 -14.8264 2.00000 85 -14.8014 2.00000 86 -14.7926 2.00000 87 -14.7700 2.00000 88 -14.7547 2.00000 89 -14.7504 2.00000 90 -14.7430 2.00000 91 -14.7397 2.00000 92 -14.7324 2.00000 93 -14.7041 2.00000 94 -14.6823 2.00000 95 -12.9261 2.00000 96 -12.9182 2.00000 97 -12.6839 2.00000 98 -12.6698 2.00000 99 -12.5309 2.00000 100 -12.5065 2.00000 101 -12.3381 2.00000 102 -12.3369 2.00000 103 -12.0235 2.00000 104 -12.0206 2.00000 105 -11.7187 2.00000 106 -11.7097 2.00000 107 -11.4974 2.00000 108 -11.4793 2.00000 109 -11.4733 2.00000 110 -11.4012 2.00000 111 -11.4002 2.00000 112 -11.3483 2.00000 113 -11.2186 2.00000 114 -11.1278 2.00000 115 -11.1148 2.00000 116 -10.9878 2.00000 117 -10.7911 2.00000 118 -10.7754 2.00000 119 -10.6948 2.00000 120 -10.6867 2.00000 121 -10.6033 2.00000 122 -10.6017 2.00000 123 -10.5201 2.00000 124 -10.5164 2.00000 125 -10.3689 2.00000 126 -10.3438 2.00000 127 -10.3412 2.00000 128 -10.3251 2.00000 129 -10.2148 2.00000 130 -10.2112 2.00000 131 -10.0964 2.00000 132 -9.9711 2.00000 133 -9.9242 2.00000 134 -9.9142 2.00000 135 -9.8980 2.00000 136 -9.8737 2.00000 137 -9.8336 2.00000 138 -9.7858 2.00000 139 -9.7029 2.00000 140 -9.6275 2.00000 141 -9.4770 2.00000 142 -9.4351 2.00000 143 -9.4098 2.00000 144 -9.3840 2.00000 145 -9.3396 2.00000 146 -9.3005 2.00000 147 -9.2980 2.00000 148 -9.2960 2.00000 149 -8.9683 2.00000 150 -8.8494 2.00000 151 -8.8322 2.00000 152 -8.7533 2.00000 153 -8.6804 2.00000 154 -8.6511 2.00000 155 -8.6332 2.00000 156 -8.5780 2.00000 157 -8.5772 2.00000 158 -8.5247 2.00000 159 -8.3392 2.00000 160 -8.2513 2.00000 161 -8.1995 2.00000 162 -8.1746 2.00000 163 -8.1436 2.00000 164 -8.1069 2.00000 165 -7.8696 2.00000 166 -7.8632 2.00000 167 -7.5569 2.00000 168 -7.5264 2.00000 169 -7.3385 2.00000 170 -7.3309 2.00000 171 -7.2826 2.00000 172 -7.2659 2.00000 173 -7.1813 2.00000 174 -7.1446 2.00000 175 -7.1335 2.00000 176 -7.1064 2.00000 177 -7.0670 2.00000 178 -7.0119 2.00000 179 -6.9162 2.00000 180 -6.8921 2.00000 181 -6.8643 2.00000 182 -6.8542 2.00000 183 -6.8142 2.00000 184 -6.7821 2.00000 185 -6.7556 2.00000 186 -6.7448 2.00000 187 -6.7323 2.00000 188 -6.7106 2.00000 189 -6.6796 2.00000 190 -6.6296 2.00000 191 -6.6254 2.00000 192 -6.5934 2.00000 193 -6.5651 2.00000 194 -6.5418 2.00000 195 -6.5049 2.00000 196 -6.4895 2.00000 197 -6.4338 2.00000 198 -6.4287 2.00000 199 -6.4147 2.00000 200 -6.3677 2.00000 201 -6.3359 2.00000 202 -6.3358 2.00000 203 -6.3169 2.00000 204 -6.2561 2.00000 205 -6.2095 2.00000 206 -6.1924 2.00000 207 -6.1562 2.00000 208 -6.1321 2.00000 209 -6.1074 2.00000 210 -6.0499 2.00000 211 -6.0315 2.00000 212 -6.0024 2.00000 213 -5.9856 2.00000 214 -5.9645 2.00000 215 -5.9388 2.00000 216 -5.9001 2.00000 217 -5.8276 2.00000 218 -5.7507 2.00000 219 -5.7197 2.00000 220 -5.7123 2.00000 221 -5.6708 2.00000 222 -5.6662 2.00000 223 -5.6226 2.00000 224 -5.5457 2.00000 225 -5.5154 2.00000 226 -5.5005 2.00000 227 -5.4847 2.00000 228 -5.4608 2.00000 229 -5.4147 2.00000 230 -5.3514 2.00000 231 -5.2450 2.00000 232 -5.2443 2.00000 233 -5.1959 2.00000 234 -5.1590 2.00000 235 -5.1297 2.00000 236 -5.1254 2.00000 237 -5.1084 2.00000 238 -5.0808 2.00000 239 -5.0468 2.00000 240 -5.0249 2.00000 241 -5.0136 2.00000 242 -4.9762 2.00000 243 -4.9071 2.00000 244 -4.8743 2.00000 245 -4.8720 2.00000 246 -4.8591 2.00000 247 -4.8564 2.00000 248 -4.8259 2.00000 249 -4.8110 2.00000 250 -4.8022 2.00000 251 -4.7920 2.00000 252 -4.7721 2.00000 253 -4.7540 2.00000 254 -4.7525 2.00000 255 -4.7106 2.00000 256 -4.7040 2.00000 257 -4.6805 2.00000 258 -4.6665 2.00000 259 -4.6524 2.00000 260 -4.6460 2.00000 261 -4.5028 2.00000 262 -4.4959 2.00000 263 -4.4570 2.00000 264 -4.4465 2.00000 265 -4.3847 2.00000 266 -4.3822 2.00000 267 -4.3606 2.00000 268 -4.3604 2.00000 269 -4.2940 2.00000 270 -4.2898 2.00000 271 -4.2377 2.00000 272 -4.2111 2.00000 273 -4.1685 2.00000 274 -4.1492 2.00000 275 -4.1332 2.00000 276 -4.1248 2.00000 277 -3.9927 2.00000 278 -3.9783 2.00000 279 -3.7114 2.00000 280 -3.7066 2.00000 281 1.0487 0.00000 282 1.0905 0.00000 283 1.4763 0.00000 284 1.5806 0.00000 285 2.0086 0.00000 286 2.0131 0.00000 287 2.1171 0.00000 288 2.1713 0.00000 289 2.3013 0.00000 290 2.3122 0.00000 291 2.4807 0.00000 292 2.5712 0.00000 293 2.6383 0.00000 294 2.6659 0.00000 295 2.8700 0.00000 296 2.9730 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49230 8.06583 3.90153 -0.001028 -0.001183 0.001795 5.51229 8.49746 6.19522 -0.000560 0.004882 -0.000486 5.57982 13.34427 6.26952 0.004144 -0.003719 -0.001250 5.68855 2.59671 5.75275 0.000047 0.003403 -0.000824 9.51113 -0.03803 6.05920 0.001028 0.001183 -0.001795 2.88931 15.58594 3.76550 0.000560 -0.004882 0.000486 2.71305 5.43109 4.20797 -0.000047 -0.003403 0.000824 2.82178 10.73913 3.69120 -0.004144 0.003719 0.001250 9.00172 12.04170 4.98036 -0.000000 -0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 -0.000000 0.000000 1.90818 3.98237 0.74071 0.008166 -0.008523 -0.009679 1.75923 13.02813 8.63709 0.009778 0.013857 0.002163 5.65059 0.31391 1.88281 0.002973 0.009810 0.007716 2.75101 7.71389 8.07792 -0.002973 -0.009810 -0.007716 6.64237 11.05527 1.32364 -0.009778 -0.013857 -0.002163 6.49342 4.04543 9.22002 -0.008166 0.008523 0.009679 8.47508 13.47969 8.02240 0.003920 0.027808 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0.003008 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000010 -0.000015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2961706824 eV energy without entropy= -680.2961706824 energy(sigma->0) = -680.29617068 d Force = 0.2892600E-03[ 0.693E-04, 0.509E-03] d Energy = 0.2982929E-03-0.903E-05 d Force =-0.7025619E+01[-0.702E+01,-0.703E+01] d Ewald =-0.7025618E+01-0.697E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3089974E-03 (-0.1323503E-01) number of electron 560.0000009 magnetization augmentation part 34.7310748 magnetization free energy = -0.670636812468E+03 energy without entropy= -0.670636812468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2774950E-03 (-0.3209272E-03) number of electron 560.0000009 magnetization augmentation part 34.7310640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8721 0.8721 free energy = -0.670637089963E+03 energy without entropy= -0.670637089963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1387671E-04 (-0.6676301E-05) number of electron 560.0000009 magnetization augmentation part 34.7309077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 1.0100 1.6783 free energy = -0.670637076087E+03 energy without entropy= -0.670637076087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4437024E-06 (-0.7442646E-05) number of electron 560.0000009 magnetization augmentation part 34.7309077 magnetization free energy = -0.670637076530E+03 energy without entropy= -0.670637076530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8699 2 -39.0788 3 -38.4990 4 -38.5299 5 -38.8699 6 -39.0788 7 -38.5299 8 -38.4990 9 -42.4616 10 -42.7353 11 -43.5070 12 -43.3401 13 -43.4500 14 -43.4500 15 -43.3401 16 -43.5070 17 -97.8355 18 -98.3817 19 -98.3960 20 -98.7810 21 -98.3817 22 -97.8355 23 -98.7810 24 -98.3960 25 -97.2133 26 -97.2552 27 -97.3371 28 -96.7773 29 -97.2133 30 -97.2552 31 -96.7773 32 -97.3371 33 -77.7291 34 -78.5958 35 -77.7528 36 -77.9889 37 -77.1486 38 -78.1182 39 -77.3798 40 -77.7477 41 -78.1865 42 -78.5015 43 -78.4898 44 -78.4018 45 -77.6427 46 -78.1571 47 -77.8095 48 -78.1227 49 -79.2381 50 -80.0441 51 -78.5240 52 -78.8425 53 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0.686E-05 0.284E-12 -.703E-12 0.252E-11 -.888E-14 -.258E-13 -.178E-14 0.109E-06 -.166E-06 -.761E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49226 8.06600 3.90111 -0.001100 -0.001418 0.002285 5.51223 8.49754 6.19471 -0.000307 0.004793 0.000036 5.57967 13.34425 6.26971 0.004278 -0.003601 -0.000924 5.68847 2.59687 5.75284 0.000103 0.003304 -0.000542 9.51117 -0.03820 6.05962 0.001100 0.001418 -0.002285 2.88937 15.58586 3.76602 0.000307 -0.004793 -0.000036 2.71313 5.43093 4.20788 -0.000103 -0.003304 0.000542 2.82193 10.73915 3.69102 -0.004278 0.003601 0.000924 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.90795 3.98188 0.74095 0.006293 -0.007676 -0.008505 1.75908 13.02809 8.63736 0.008462 0.008370 -0.000075 5.65048 0.31371 1.88310 0.003536 0.009089 0.007168 2.75112 7.71409 8.07762 -0.003536 -0.009089 -0.007168 6.64252 11.05531 1.32336 -0.008462 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0.013550 0.001658 0.006013 7.14920 14.56240 1.06815 -0.002221 -0.016695 0.006160 6.16700 1.98746 10.72155 0.004919 0.007748 0.002556 4.85697 2.82499 10.76087 -0.001925 0.009732 0.002144 1.68184 2.54587 4.99972 -0.000830 0.002036 0.000054 1.56501 13.44741 4.96204 0.013004 -0.005790 0.016634 0.86002 2.30039 3.66248 0.000693 0.016170 0.018550 1.08902 13.47213 3.36508 0.008951 -0.002457 -0.014035 5.71880 6.91144 1.49996 -0.006561 0.007968 -0.001371 6.33268 8.61786 0.24162 0.007295 0.006597 -0.004435 6.88649 6.59732 0.57686 0.006746 0.005983 -0.005233 7.75333 9.25959 0.35806 -0.004064 0.002326 -0.004923 0.92491 1.60289 0.92113 -0.008133 -0.004024 0.002898 0.54295 13.29076 1.42133 -0.010206 0.000771 -0.003298 2.47485 1.53433 0.80976 0.004107 -0.002287 0.003925 2.07473 13.10590 1.43960 -0.002001 0.006893 0.000097 8.26725 2.04114 3.44024 0.000371 -0.010191 -0.001490 7.38475 14.08145 4.12938 0.007407 -0.014615 0.001536 7.22969 3.10322 2.99193 0.006634 0.003492 0.017075 7.09040 12.94636 3.11521 -0.000774 0.002018 0.003412 5.98282 0.52904 7.87112 0.004639 0.008157 0.003177 4.57883 0.30101 7.19826 -0.006733 0.000041 0.002839 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000010 -0.000001 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2965386218 eV energy without entropy= -680.2965386218 energy(sigma->0) = -680.29653862 d Force = 0.3296221E-03[ 0.243E-03, 0.416E-03] d Energy = 0.3679394E-03-0.383E-04 d Force =-0.3366393E+01[-0.337E+01,-0.337E+01] d Ewald =-0.3366392E+01-0.278E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000368 1 .order -0.000330 -0.000416 -0.000243 (g-gl).g = 0.175E-02 g.g = 0.187E-02 gl.gl = 0.164E-02 g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho = 0.160E-03 gamma = 1.06424 trial = 0.20434 opt step = 0.49205 (harmonic = 0.49205) maximal distance =0.00332886 next E = -680.296672 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7347496E-03 (-0.2643235E-01) number of electron 560.0000009 magnetization augmentation part 34.7319286 magnetization free energy = -0.670636341337E+03 energy without entropy= -0.670636341337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5473036E-03 (-0.6463047E-03) number of electron 560.0000009 magnetization augmentation part 34.7318968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 0.8693 free energy = -0.670636888641E+03 energy without entropy= -0.670636888641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2933815E-04 (-0.1465153E-04) number of electron 560.0000009 magnetization augmentation part 34.7316538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3232 1.0154 1.6309 free energy = -0.670636859302E+03 energy without entropy= -0.670636859302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1711327E-05 (-0.1569326E-04) number of electron 560.0000009 magnetization augmentation part 34.7315520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2451 2.0005 0.8673 0.8673 free energy = -0.670636857591E+03 energy without entropy= -0.670636857591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1286455E-05 (-0.2273192E-05) number of electron 560.0000009 magnetization augmentation part 34.7315520 magnetization free energy = -0.670636856305E+03 energy without entropy= -0.670636856305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8708 2 -39.0785 3 -38.4993 4 -38.5292 5 -38.8708 6 -39.0785 7 -38.5292 8 -38.4993 9 -42.4630 10 -42.7346 11 -43.5047 12 -43.3394 13 -43.4499 14 -43.4499 15 -43.3394 16 -43.5047 17 -97.8349 18 -98.3817 19 -98.3953 20 -98.7807 21 -98.3817 22 -97.8349 23 -98.7807 24 -98.3953 25 -97.2131 26 -97.2551 27 -97.3377 28 -96.7771 29 -97.2131 30 -97.2551 31 -96.7771 32 -97.3377 33 -77.7291 34 -78.5938 35 -77.7500 36 -77.9858 37 -77.1459 38 -78.1164 39 -77.3816 40 -77.7510 41 -78.1862 42 -78.5027 43 -78.4867 44 -78.4013 45 -77.6445 46 -78.1578 47 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-0.005169 0.002503 7.22980 3.10301 2.99216 -0.005435 0.009183 0.000478 7.09031 12.94648 3.11523 -0.000757 0.002529 0.003744 5.98275 0.52902 7.87160 0.005103 0.008438 0.003488 4.57875 0.30116 7.19894 -0.004859 -0.001416 0.002844 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000010 0.000019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2968982657 eV energy without entropy= -680.2968982657 energy(sigma->0) = -680.29689827 d Force = 0.3092291E-03[ 0.276E-03, 0.342E-03] d Energy = 0.3596439E-03-0.504E-04 d Force =-0.4737395E+01[-0.474E+01,-0.474E+01] d Ewald =-0.4737395E+01-0.735E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3057142E-02 (-0.1052926E+00) number of electron 560.0000008 magnetization augmentation part 34.7337118 magnetization free energy = -0.670633800449E+03 energy without entropy= -0.670633800449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2208821E-02 (-0.2539507E-02) number of electron 560.0000008 magnetization augmentation part 34.7337039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8683 0.8683 free energy = -0.670636009270E+03 energy without entropy= -0.670636009270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1163928E-03 (-0.5414593E-04) number of electron 560.0000008 magnetization augmentation part 34.7331655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 1.0179 1.6581 free energy = -0.670635892877E+03 energy without entropy= -0.670635892877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1799277E-04 (-0.5857428E-04) number of electron 560.0000008 magnetization augmentation part 34.7329182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2416 1.9894 0.8676 0.8676 free energy = -0.670635874885E+03 energy without entropy= -0.670635874885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6108239E-05 (-0.8891374E-05) number of electron 560.0000008 magnetization augmentation part 34.7329182 magnetization free energy = -0.670635868776E+03 energy without entropy= -0.670635868776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8724 2 -39.0782 3 -38.4997 4 -38.5279 5 -38.8724 6 -39.0782 7 -38.5279 8 -38.4997 9 -42.4657 10 -42.7335 11 -43.5004 12 -43.3384 13 -43.4498 14 -43.4498 15 -43.3384 16 -43.5004 17 -97.8333 18 -98.3819 19 -98.3941 20 -98.7802 21 -98.3819 22 -97.8333 23 -98.7802 24 -98.3941 25 -97.2127 26 -97.2550 27 -97.3390 28 -96.7767 29 -97.2127 30 -97.2550 31 -96.7767 32 -97.3390 33 -77.7299 34 -78.5912 35 -77.7427 36 -77.9815 37 -77.1392 38 -78.1140 39 -77.3877 40 -77.7565 41 -78.1868 42 -78.5030 43 -78.4819 44 -78.4015 45 -77.6496 46 -78.1581 47 -77.8096 48 -78.1217 49 -79.2372 50 -80.0454 51 -78.5273 52 -78.8409 53 -78.3885 54 -78.0469 55 -78.2753 56 -79.0473 57 -78.6810 58 -78.7961 59 -77.7023 60 -78.5912 61 -77.7299 62 -77.9815 63 -77.7427 64 -78.1140 65 -77.1392 66 -77.7565 67 -77.3877 68 -78.5030 69 -78.1868 70 -78.4015 71 -78.4819 72 -78.1581 73 -77.6496 74 -78.1217 75 -77.8096 76 -79.2372 77 -80.0454 78 -78.8409 79 -78.5273 80 -78.0469 81 -78.3885 82 -79.0473 83 -78.2753 84 -78.7961 85 -78.6810 86 -77.7023 87 -42.4756 88 -42.7335 89 -43.7334 90 -43.6681 91 -42.2608 92 -41.9268 93 -41.5171 94 -42.3506 95 -41.3059 96 -41.5925 97 -41.6998 98 -41.6541 99 -42.0835 100 -42.4354 101 -41.5406 102 -42.3937 103 -42.3223 104 -42.1541 105 -42.1238 106 -42.3363 107 -41.5633 108 -41.6022 109 -42.4756 110 -42.7335 111 -43.7334 112 -43.6681 113 -41.9268 114 -42.2608 115 -42.3506 116 -41.5170 117 -41.5924 118 -41.3059 119 -41.6541 120 -41.6998 121 -42.4354 122 -42.0835 123 -42.3937 124 -41.5406 125 -42.1542 126 -42.3223 127 -42.3363 128 -42.1238 129 -41.5633 130 -41.6022 E-fermi : -3.4600 XC(G=0): -4.1612 alpha+bet : -3.3226 Fermi energy: -3.4599827735 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.3461 2.00000 102 -12.3360 2.00000 103 -11.9985 2.00000 104 -11.9829 2.00000 105 -11.7188 2.00000 106 -11.7092 2.00000 107 -11.4978 2.00000 108 -11.4812 2.00000 109 -11.4709 2.00000 110 -11.4053 2.00000 111 -11.3990 2.00000 112 -11.3402 2.00000 113 -11.2184 2.00000 114 -11.1348 2.00000 115 -11.1236 2.00000 116 -10.9902 2.00000 117 -10.7725 2.00000 118 -10.7627 2.00000 119 -10.7098 2.00000 120 -10.6955 2.00000 121 -10.5990 2.00000 122 -10.5988 2.00000 123 -10.5211 2.00000 124 -10.4830 2.00000 125 -10.3675 2.00000 126 -10.3592 2.00000 127 -10.3555 2.00000 128 -10.3337 2.00000 129 -10.2293 2.00000 130 -10.2235 2.00000 131 -10.0775 2.00000 132 -9.9563 2.00000 133 -9.9359 2.00000 134 -9.9263 2.00000 135 -9.9066 2.00000 136 -9.8655 2.00000 137 -9.8470 2.00000 138 -9.7809 2.00000 139 -9.7468 2.00000 140 -9.6217 2.00000 141 -9.4854 2.00000 142 -9.4620 2.00000 143 -9.3711 2.00000 144 -9.3707 2.00000 145 -9.3066 2.00000 146 -9.3020 2.00000 147 -9.2962 2.00000 148 -9.2911 2.00000 149 -8.9707 2.00000 150 -8.8728 2.00000 151 -8.8265 2.00000 152 -8.7521 2.00000 153 -8.7480 2.00000 154 -8.6287 2.00000 155 -8.6177 2.00000 156 -8.5925 2.00000 157 -8.5852 2.00000 158 -8.5169 2.00000 159 -8.3258 2.00000 160 -8.2236 2.00000 161 -8.1915 2.00000 162 -8.1738 2.00000 163 -8.1669 2.00000 164 -8.0825 2.00000 165 -7.8640 2.00000 166 -7.8558 2.00000 167 -7.5594 2.00000 168 -7.5398 2.00000 169 -7.3690 2.00000 170 -7.3589 2.00000 171 -7.2722 2.00000 172 -7.2377 2.00000 173 -7.1741 2.00000 174 -7.1643 2.00000 175 -7.1055 2.00000 176 -7.0862 2.00000 177 -7.0508 2.00000 178 -7.0229 2.00000 179 -7.0124 2.00000 180 -6.8816 2.00000 181 -6.8767 2.00000 182 -6.8285 2.00000 183 -6.8122 2.00000 184 -6.7995 2.00000 185 -6.7794 2.00000 186 -6.7394 2.00000 187 -6.7157 2.00000 188 -6.7063 2.00000 189 -6.6926 2.00000 190 -6.6683 2.00000 191 -6.6089 2.00000 192 -6.5855 2.00000 193 -6.5527 2.00000 194 -6.5323 2.00000 195 -6.4923 2.00000 196 -6.4904 2.00000 197 -6.4330 2.00000 198 -6.4208 2.00000 199 -6.3894 2.00000 200 -6.3683 2.00000 201 -6.3603 2.00000 202 -6.3472 2.00000 203 -6.3142 2.00000 204 -6.2941 2.00000 205 -6.2217 2.00000 206 -6.1980 2.00000 207 -6.1542 2.00000 208 -6.1407 2.00000 209 -6.0866 2.00000 210 -6.0645 2.00000 211 -6.0277 2.00000 212 -5.9959 2.00000 213 -5.9953 2.00000 214 -5.9421 2.00000 215 -5.9108 2.00000 216 -5.8993 2.00000 217 -5.8196 2.00000 218 -5.7647 2.00000 219 -5.6999 2.00000 220 -5.6894 2.00000 221 -5.6419 2.00000 222 -5.6409 2.00000 223 -5.6101 2.00000 224 -5.5483 2.00000 225 -5.5276 2.00000 226 -5.4856 2.00000 227 -5.4803 2.00000 228 -5.4434 2.00000 229 -5.4354 2.00000 230 -5.3683 2.00000 231 -5.2293 2.00000 232 -5.2193 2.00000 233 -5.1963 2.00000 234 -5.1920 2.00000 235 -5.1700 2.00000 236 -5.1398 2.00000 237 -5.0884 2.00000 238 -5.0594 2.00000 239 -5.0392 2.00000 240 -5.0343 2.00000 241 -4.9882 2.00000 242 -4.9779 2.00000 243 -4.9357 2.00000 244 -4.9215 2.00000 245 -4.8775 2.00000 246 -4.8565 2.00000 247 -4.8536 2.00000 248 -4.8433 2.00000 249 -4.7933 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0.00000 301 3.2162 0.00000 302 3.2692 0.00000 303 3.2819 0.00000 304 3.3224 0.00000 305 3.3350 0.00000 306 3.3720 0.00000 307 3.4586 0.00000 308 3.4797 0.00000 309 3.5063 0.00000 310 3.5518 0.00000 311 3.5700 0.00000 312 3.5760 0.00000 313 3.6170 0.00000 314 3.6409 0.00000 315 3.7159 0.00000 316 3.7409 0.00000 317 3.7953 0.00000 318 3.8531 0.00000 319 3.8802 0.00000 320 3.9671 0.00000 321 3.9677 0.00000 322 3.9826 0.00000 323 4.0090 0.00000 324 4.0315 0.00000 325 4.0782 0.00000 326 4.1302 0.00000 327 4.1581 0.00000 328 4.1615 0.00000 329 4.1693 0.00000 330 4.2394 0.00000 331 4.2426 0.00000 332 4.2609 0.00000 333 4.2905 0.00000 334 4.3109 0.00000 335 4.3441 0.00000 336 4.3827 0.00000 337 4.3843 0.00000 338 4.4064 0.00000 339 4.4141 0.00000 340 4.4895 0.00000 341 4.4946 0.00000 342 4.5157 0.00000 343 4.5538 0.00000 344 4.5559 0.00000 345 4.6139 0.00000 346 4.6204 0.00000 347 4.6370 0.00000 348 4.6662 0.00000 349 4.6695 0.00000 350 4.6888 0.00000 351 4.7031 0.00000 352 4.7267 0.00000 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-22.5973 2.00000 49 -22.5398 2.00000 50 -22.5383 2.00000 51 -22.4583 2.00000 52 -22.4548 2.00000 53 -22.4263 2.00000 54 -22.4262 2.00000 55 -22.2299 2.00000 56 -22.2295 2.00000 57 -22.1039 2.00000 58 -22.1026 2.00000 59 -22.0415 2.00000 60 -22.0393 2.00000 61 -21.9933 2.00000 62 -21.9909 2.00000 63 -17.0499 2.00000 64 -17.0488 2.00000 65 -16.9180 2.00000 66 -16.9154 2.00000 67 -16.8223 2.00000 68 -16.8220 2.00000 69 -16.4278 2.00000 70 -16.4273 2.00000 71 -15.3882 2.00000 72 -15.3867 2.00000 73 -15.3054 2.00000 74 -15.3049 2.00000 75 -15.2593 2.00000 76 -15.2588 2.00000 77 -15.1189 2.00000 78 -15.1186 2.00000 79 -15.0785 2.00000 80 -15.0780 2.00000 81 -15.0660 2.00000 82 -15.0652 2.00000 83 -14.8482 2.00000 84 -14.8238 2.00000 85 -14.7992 2.00000 86 -14.7904 2.00000 87 -14.7676 2.00000 88 -14.7552 2.00000 89 -14.7514 2.00000 90 -14.7421 2.00000 91 -14.7409 2.00000 92 -14.7325 2.00000 93 -14.7048 2.00000 94 -14.6830 2.00000 95 -12.9254 2.00000 96 -12.9175 2.00000 97 -12.6801 2.00000 98 -12.6660 2.00000 99 -12.5316 2.00000 100 -12.5069 2.00000 101 -12.3399 2.00000 102 -12.3387 2.00000 103 -12.0207 2.00000 104 -12.0181 2.00000 105 -11.7225 2.00000 106 -11.7136 2.00000 107 -11.4989 2.00000 108 -11.4809 2.00000 109 -11.4758 2.00000 110 -11.4009 2.00000 111 -11.3999 2.00000 112 -11.3491 2.00000 113 -11.2209 2.00000 114 -11.1298 2.00000 115 -11.1160 2.00000 116 -10.9892 2.00000 117 -10.7879 2.00000 118 -10.7737 2.00000 119 -10.6990 2.00000 120 -10.6922 2.00000 121 -10.6014 2.00000 122 -10.5997 2.00000 123 -10.5183 2.00000 124 -10.5143 2.00000 125 -10.3719 2.00000 126 -10.3410 2.00000 127 -10.3393 2.00000 128 -10.3280 2.00000 129 -10.2127 2.00000 130 -10.2093 2.00000 131 -10.0942 2.00000 132 -9.9694 2.00000 133 -9.9242 2.00000 134 -9.9143 2.00000 135 -9.8966 2.00000 136 -9.8725 2.00000 137 -9.8322 2.00000 138 -9.7843 2.00000 139 -9.7015 2.00000 140 -9.6263 2.00000 141 -9.4761 2.00000 142 -9.4342 2.00000 143 -9.4103 2.00000 144 -9.3852 2.00000 145 -9.3417 2.00000 146 -9.3023 2.00000 147 -9.2997 2.00000 148 -9.2975 2.00000 149 -8.9661 2.00000 150 -8.8484 2.00000 151 -8.8314 2.00000 152 -8.7510 2.00000 153 -8.6796 2.00000 154 -8.6491 2.00000 155 -8.6314 2.00000 156 -8.5785 2.00000 157 -8.5780 2.00000 158 -8.5242 2.00000 159 -8.3372 2.00000 160 -8.2532 2.00000 161 -8.2064 2.00000 162 -8.1823 2.00000 163 -8.1414 2.00000 164 -8.1094 2.00000 165 -7.8678 2.00000 166 -7.8614 2.00000 167 -7.5558 2.00000 168 -7.5255 2.00000 169 -7.3370 2.00000 170 -7.3289 2.00000 171 -7.2822 2.00000 172 -7.2664 2.00000 173 -7.1803 2.00000 174 -7.1432 2.00000 175 -7.1319 2.00000 176 -7.1049 2.00000 177 -7.0660 2.00000 178 -7.0125 2.00000 179 -6.9163 2.00000 180 -6.8894 2.00000 181 -6.8637 2.00000 182 -6.8535 2.00000 183 -6.8120 2.00000 184 -6.7799 2.00000 185 -6.7545 2.00000 186 -6.7434 2.00000 187 -6.7312 2.00000 188 -6.7098 2.00000 189 -6.6803 2.00000 190 -6.6303 2.00000 191 -6.6260 2.00000 192 -6.5952 2.00000 193 -6.5643 2.00000 194 -6.5423 2.00000 195 -6.5043 2.00000 196 -6.4915 2.00000 197 -6.4345 2.00000 198 -6.4290 2.00000 199 -6.4169 2.00000 200 -6.3692 2.00000 201 -6.3379 2.00000 202 -6.3357 2.00000 203 -6.3165 2.00000 204 -6.2560 2.00000 205 -6.2077 2.00000 206 -6.1910 2.00000 207 -6.1552 2.00000 208 -6.1318 2.00000 209 -6.1088 2.00000 210 -6.0489 2.00000 211 -6.0315 2.00000 212 -6.0019 2.00000 213 -5.9848 2.00000 214 -5.9671 2.00000 215 -5.9417 2.00000 216 -5.8991 2.00000 217 -5.8301 2.00000 218 -5.7529 2.00000 219 -5.7183 2.00000 220 -5.7097 2.00000 221 -5.6693 2.00000 222 -5.6664 2.00000 223 -5.6212 2.00000 224 -5.5479 2.00000 225 -5.5155 2.00000 226 -5.5004 2.00000 227 -5.4848 2.00000 228 -5.4638 2.00000 229 -5.4173 2.00000 230 -5.3533 2.00000 231 -5.2447 2.00000 232 -5.2440 2.00000 233 -5.1963 2.00000 234 -5.1585 2.00000 235 -5.1290 2.00000 236 -5.1249 2.00000 237 -5.1081 2.00000 238 -5.0814 2.00000 239 -5.0486 2.00000 240 -5.0273 2.00000 241 -5.0140 2.00000 242 -4.9769 2.00000 243 -4.9065 2.00000 244 -4.8734 2.00000 245 -4.8705 2.00000 246 -4.8581 2.00000 247 -4.8559 2.00000 248 -4.8239 2.00000 249 -4.8086 2.00000 250 -4.8006 2.00000 251 -4.7913 2.00000 252 -4.7708 2.00000 253 -4.7524 2.00000 254 -4.7502 2.00000 255 -4.7091 2.00000 256 -4.6982 2.00000 257 -4.6772 2.00000 258 -4.6657 2.00000 259 -4.6505 2.00000 260 -4.6433 2.00000 261 -4.5018 2.00000 262 -4.4947 2.00000 263 -4.4564 2.00000 264 -4.4460 2.00000 265 -4.3869 2.00000 266 -4.3853 2.00000 267 -4.3607 2.00000 268 -4.3606 2.00000 269 -4.2970 2.00000 270 -4.2928 2.00000 271 -4.2381 2.00000 272 -4.2114 2.00000 273 -4.1691 2.00000 274 -4.1496 2.00000 275 -4.1346 2.00000 276 -4.1268 2.00000 277 -3.9861 2.00000 278 -3.9712 2.00000 279 -3.7114 2.00000 280 -3.7065 2.00000 281 1.0470 0.00000 282 1.0885 0.00000 283 1.4782 0.00000 284 1.5818 0.00000 285 2.0100 0.00000 286 2.0132 0.00000 287 2.1177 0.00000 288 2.1726 0.00000 289 2.3004 0.00000 290 2.3111 0.00000 291 2.4790 0.00000 292 2.5717 0.00000 293 2.6405 0.00000 294 2.6654 0.00000 295 2.8684 0.00000 296 2.9745 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49207 8.06672 3.89933 -0.001273 -0.002038 0.004625 5.51197 8.49785 6.19253 -0.000226 0.004110 0.000212 5.57902 13.34417 6.27049 0.005064 -0.003214 0.000926 5.68810 2.59755 5.75323 0.000117 0.002685 0.000251 9.51136 -0.03892 6.06140 0.001273 0.002038 -0.004625 2.88963 15.58555 3.76819 0.000226 -0.004110 -0.000212 2.71350 5.43025 4.20750 -0.000117 -0.002685 -0.000251 2.82258 10.73923 3.69024 -0.005064 0.003214 -0.000926 9.00172 12.04170 4.98036 -0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 -0.000000 1.90698 3.97981 0.74196 -0.000563 -0.004143 -0.004694 1.75845 13.02792 8.63853 0.002710 -0.014929 -0.009603 5.65002 0.31284 1.88435 0.005944 0.006464 0.004911 2.75159 7.71496 8.07637 -0.005944 -0.006464 -0.004911 6.64316 11.05548 1.32219 -0.002710 0.014929 0.009603 6.49462 4.04799 9.21876 0.000563 0.004143 0.004694 8.47482 13.47881 8.02293 -0.038122 -0.071099 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----------------------------------------------------------------------------------- total drift: -0.000004 0.000011 0.000053 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2970713877 eV energy without entropy= -680.2970713877 energy(sigma->0) = -680.29707139 d Force = 0.1923863E-03[-0.167E-03, 0.552E-03] d Energy = 0.1731220E-03 0.193E-04 d Force =-0.9466071E+01[-0.946E+01,-0.947E+01] d Ewald =-0.9466072E+01 0.886E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2745820E-03 (-0.6317593E-02) number of electron 560.0000007 magnetization augmentation part 34.7331134 magnetization free energy = -0.670635600303E+03 energy without entropy= -0.670635600303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1395006E-03 (-0.1603328E-03) number of electron 560.0000007 magnetization augmentation part 34.7331816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8997 0.8997 free energy = -0.670635739803E+03 energy without entropy= -0.670635739803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5668429E-05 (-0.3359229E-05) number of electron 560.0000007 magnetization augmentation part 34.7331816 magnetization free energy = -0.670635734135E+03 energy without entropy= -0.670635734135E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8726 2 -39.0780 3 -38.4997 4 -38.5276 5 -38.8726 6 -39.0780 7 -38.5276 8 -38.4997 9 -42.4655 10 -42.7333 11 -43.4997 12 -43.3382 13 -43.4495 14 -43.4495 15 -43.3382 16 -43.4997 17 -97.8335 18 -98.3821 19 -98.3937 20 -98.7799 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104121.92238103475.79730************ -531.98667 231.01870 744.46969 Hartree113128.88512112744.90398************ -244.03861 44.25809 422.80255 E(xc) -2505.33472 -2507.52189 -2507.73219 -0.78716 0.19419 3.05393 Local ************************211581.01502 708.18783 -235.14384 -1061.25196 n-local -671.46195 -673.36342 -677.21217 -4.18342 6.50787 -2.63077 augment 150.50474 157.95702 165.95861 4.19488 -3.49481 -5.85562 Kinetic 10131.36710 10253.75225 10321.17602 70.43197 -43.88011 -101.08708 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06271 -10.61045 -8.28213 -0.79659 0.35217 0.69734 ------------------------------------------------------------------------------------- Total -0.19570 0.60565 -2.54087 1.02223 -0.18775 0.19809 in kB -0.08843 0.27367 -1.14812 0.46191 -0.08483 0.08951 external pressure = -0.32 kB Pullay stress = 0.00 kB VOLUME and 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0.000547 0.004259 -0.003045 0.92365 1.60026 0.92357 -0.007879 -0.002663 0.003431 0.54147 13.29154 1.42399 0.013722 0.012609 0.008838 2.47362 1.53241 0.81133 0.001692 -0.000950 0.003546 2.07294 13.10549 1.44282 0.010794 -0.004305 -0.008419 8.26639 2.03979 3.44158 -0.016221 0.019357 0.007913 7.38449 14.08088 4.13038 0.002052 0.014521 0.004340 7.23001 3.10254 2.99266 -0.028522 0.020110 -0.031632 7.09007 12.94680 3.11532 -0.001212 0.003319 0.003604 5.98261 0.52897 7.87281 0.005418 0.007937 0.003108 4.57857 0.30153 7.20063 -0.001352 -0.004507 0.002407 ----------------------------------------------------------------------------------- total drift: -0.000003 0.000011 0.000063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2972444386 eV energy without entropy= -680.2972444386 energy(sigma->0) = -680.29724444 d Force = 0.1696695E-03[ 0.153E-03, 0.186E-03] d Energy = 0.1730509E-03-0.338E-05 d Force =-0.2008050E+01[-0.201E+01,-0.201E+01] d Ewald =-0.2008050E+01 0.397E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000173 1 .order -0.000170 -0.000186 -0.000153 (g-gl).g = 0.493E-02 g.g = 0.428E-02 gl.gl = 0.187E-02 g(Force) = 0.428E-02 g(Stress)= 0.000E+00 ortho =-0.291E-03 gamma = 2.64505 trial = 0.05307 opt step = 0.21228 (harmonic = 0.29678) maximal distance =0.00389377 next E = -680.297592 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1645398E-02 (-0.5687341E-01) number of electron 560.0000006 magnetization augmentation part 34.7333199 magnetization free energy = -0.670634094405E+03 energy without entropy= -0.670634094405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1166692E-02 (-0.1347905E-02) number of electron 560.0000006 magnetization augmentation part 34.7334888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9046 0.9046 free energy = -0.670635261097E+03 energy without entropy= -0.670635261097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5173993E-04 (-0.2969018E-04) number of electron 560.0000006 magnetization augmentation part 34.7331240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 1.0543 1.5896 free energy = -0.670635209357E+03 energy without entropy= -0.670635209357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3790024E-05 (-0.2562147E-04) number of electron 560.0000006 magnetization augmentation part 34.7328692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 1.9539 0.9015 0.9015 free energy = -0.670635205567E+03 energy without entropy= -0.670635205567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5284019E-06 (-0.4020607E-05) number of electron 560.0000006 magnetization augmentation part 34.7328692 magnetization free energy = -0.670635205039E+03 energy without entropy= -0.670635205039E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8719 2 -39.0775 3 -38.4995 4 -38.5273 5 -38.8719 6 -39.0775 7 -38.5273 8 -38.4995 9 -42.4635 10 -42.7333 11 -43.4975 12 -43.3376 13 -43.4494 14 -43.4494 15 -43.3376 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9.26452 0.35057 0.005155 0.004618 -0.001013 0.92307 1.59913 0.92461 -0.006737 -0.001710 0.003090 0.54095 13.29195 1.42516 0.011387 0.012212 0.008423 2.47312 1.53160 0.81202 -0.000878 0.000623 0.002827 2.07225 13.10529 1.44411 0.011132 -0.003903 -0.008751 8.26591 2.03936 3.44219 -0.014722 0.016740 0.006973 7.38440 14.08073 4.13082 0.001470 0.016168 0.004005 7.22995 3.10239 2.99275 -0.024452 0.018310 -0.026903 7.08993 12.94700 3.11539 -0.002515 0.002819 0.001458 5.98256 0.52901 7.87355 0.002836 0.004302 0.000587 4.57845 0.30172 7.20164 -0.001428 -0.005205 0.001849 ----------------------------------------------------------------------------------- total drift: -0.000002 0.000012 0.000090 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2976386999 eV energy without entropy= -680.2976386999 energy(sigma->0) = -680.29763870 d Force = 0.3837008E-03[ 0.308E-03, 0.459E-03] d Energy = 0.3942613E-03-0.106E-04 d Force =-0.6020083E+01[-0.602E+01,-0.602E+01] d Ewald =-0.6020084E+01 0.491E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6256828E-02 (-0.2283224E+00) number of electron 560.0000004 magnetization augmentation part 34.7336518 magnetization free energy = -0.670628948740E+03 energy without entropy= -0.670628948740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4880809E-02 (-0.5523342E-02) number of electron 560.0000004 magnetization augmentation part 34.7340921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 0.8874 free energy = -0.670633829549E+03 energy without entropy= -0.670633829549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2314912E-03 (-0.1170837E-03) number of electron 560.0000004 magnetization augmentation part 34.7332417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 1.0445 1.6017 free energy = -0.670633598057E+03 energy without entropy= -0.670633598057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3062956E-04 (-0.1164797E-03) number of electron 560.0000004 magnetization augmentation part 34.7325856 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 1.8690 0.8869 0.8869 free energy = -0.670633567428E+03 energy without entropy= -0.670633567428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1246674E-04 (-0.1867498E-04) number of electron 560.0000004 magnetization augmentation part 34.7328623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.3885 0.9922 0.9922 0.8528 free energy = -0.670633554961E+03 energy without entropy= -0.670633554961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4721020E-05 (-0.7036022E-05) number of electron 560.0000004 magnetization augmentation part 34.7328623 magnetization free energy = -0.670633559682E+03 energy without entropy= -0.670633559682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8705 2 -39.0765 3 -38.4992 4 -38.5270 5 -38.8705 6 -39.0765 7 -38.5270 8 -38.4992 9 -42.4595 10 -42.7336 11 -43.4934 12 -43.3367 13 -43.4493 14 -43.4493 15 -43.3367 16 -43.4934 17 -97.8314 18 -98.3825 19 -98.3904 20 -98.7805 21 -98.3825 22 -97.8314 23 -98.7805 24 -98.3904 25 -97.2125 26 -97.2552 27 -97.3374 28 -96.7745 29 -97.2125 30 -97.2552 31 -96.7745 32 -97.3374 33 -77.7234 34 -78.5868 35 -77.7387 36 -77.9758 37 -77.1459 38 -78.1094 39 -77.3787 40 -77.7560 41 -78.1894 42 -78.5036 43 -78.4773 44 -78.4048 45 -77.6464 46 -78.1661 47 -77.8044 48 -78.1240 49 -79.2331 50 -80.0503 51 -78.5250 52 -78.8423 53 -78.3943 54 -78.0410 55 -78.2787 56 -79.0468 57 -78.6776 58 -78.7986 59 -77.7028 60 -78.5868 61 -77.7234 62 -77.9758 63 -77.7387 64 -78.1094 65 -77.1459 66 -77.7560 67 -77.3787 68 -78.5036 69 -78.1894 70 -78.4048 71 -78.4773 72 -78.1661 73 -77.6464 74 -78.1240 75 -77.8044 76 -79.2331 77 -80.0503 78 -78.8423 79 -78.5250 80 -78.0410 81 -78.3943 82 -79.0468 83 -78.2787 84 -78.7986 85 -78.6776 86 -77.7028 87 -42.4599 88 -42.7240 89 -43.7428 90 -43.6663 91 -42.2527 92 -41.9284 93 -41.5031 94 -42.3627 95 -41.3083 96 -41.5917 97 -41.7097 98 -41.6482 99 -42.0849 100 -42.4328 101 -41.5433 102 -42.3908 103 -42.3218 104 -42.1596 105 -42.1233 106 -42.3345 107 -41.5589 108 -41.6025 109 -42.4599 110 -42.7240 111 -43.7428 112 -43.6663 113 -41.9284 114 -42.2527 115 -42.3626 116 -41.5031 117 -41.5916 118 -41.3083 119 -41.6482 120 -41.7097 121 -42.4328 122 -42.0849 123 -42.3908 124 -41.5433 125 -42.1596 126 -42.3218 127 -42.3346 128 -42.1234 129 -41.5589 130 -41.6025 E-fermi : -3.4605 XC(G=0): -4.1582 alpha+bet : -3.3226 Fermi energy: -3.4604978282 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 200 -6.3675 2.00000 201 -6.3614 2.00000 202 -6.3451 2.00000 203 -6.3115 2.00000 204 -6.2925 2.00000 205 -6.2201 2.00000 206 -6.1962 2.00000 207 -6.1514 2.00000 208 -6.1377 2.00000 209 -6.0849 2.00000 210 -6.0654 2.00000 211 -6.0240 2.00000 212 -5.9959 2.00000 213 -5.9952 2.00000 214 -5.9400 2.00000 215 -5.9080 2.00000 216 -5.8975 2.00000 217 -5.8181 2.00000 218 -5.7651 2.00000 219 -5.6980 2.00000 220 -5.6884 2.00000 221 -5.6426 2.00000 222 -5.6405 2.00000 223 -5.6109 2.00000 224 -5.5476 2.00000 225 -5.5264 2.00000 226 -5.4862 2.00000 227 -5.4799 2.00000 228 -5.4436 2.00000 229 -5.4354 2.00000 230 -5.3661 2.00000 231 -5.2295 2.00000 232 -5.2195 2.00000 233 -5.1969 2.00000 234 -5.1929 2.00000 235 -5.1701 2.00000 236 -5.1408 2.00000 237 -5.0881 2.00000 238 -5.0594 2.00000 239 -5.0387 2.00000 240 -5.0345 2.00000 241 -4.9874 2.00000 242 -4.9770 2.00000 243 -4.9355 2.00000 244 -4.9204 2.00000 245 -4.8764 2.00000 246 -4.8526 2.00000 247 -4.8496 2.00000 248 -4.8417 2.00000 249 -4.7933 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0.00000 301 3.2165 0.00000 302 3.2686 0.00000 303 3.2833 0.00000 304 3.3260 0.00000 305 3.3357 0.00000 306 3.3723 0.00000 307 3.4597 0.00000 308 3.4861 0.00000 309 3.5072 0.00000 310 3.5526 0.00000 311 3.5763 0.00000 312 3.5776 0.00000 313 3.6189 0.00000 314 3.6414 0.00000 315 3.7176 0.00000 316 3.7426 0.00000 317 3.7941 0.00000 318 3.8529 0.00000 319 3.8805 0.00000 320 3.9661 0.00000 321 3.9666 0.00000 322 3.9819 0.00000 323 4.0105 0.00000 324 4.0313 0.00000 325 4.0792 0.00000 326 4.1303 0.00000 327 4.1612 0.00000 328 4.1624 0.00000 329 4.1712 0.00000 330 4.2452 0.00000 331 4.2469 0.00000 332 4.2645 0.00000 333 4.2863 0.00000 334 4.3146 0.00000 335 4.3428 0.00000 336 4.3833 0.00000 337 4.3874 0.00000 338 4.4065 0.00000 339 4.4198 0.00000 340 4.4876 0.00000 341 4.4934 0.00000 342 4.5194 0.00000 343 4.5543 0.00000 344 4.5547 0.00000 345 4.6137 0.00000 346 4.6223 0.00000 347 4.6385 0.00000 348 4.6701 0.00000 349 4.6721 0.00000 350 4.6886 0.00000 351 4.7031 0.00000 352 4.7256 0.00000 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-22.5960 2.00000 49 -22.5361 2.00000 50 -22.5347 2.00000 51 -22.4520 2.00000 52 -22.4485 2.00000 53 -22.4242 2.00000 54 -22.4241 2.00000 55 -22.2275 2.00000 56 -22.2271 2.00000 57 -22.1077 2.00000 58 -22.1070 2.00000 59 -22.0399 2.00000 60 -22.0377 2.00000 61 -21.9836 2.00000 62 -21.9816 2.00000 63 -17.0485 2.00000 64 -17.0474 2.00000 65 -16.9183 2.00000 66 -16.9157 2.00000 67 -16.8225 2.00000 68 -16.8222 2.00000 69 -16.4255 2.00000 70 -16.4250 2.00000 71 -15.3867 2.00000 72 -15.3852 2.00000 73 -15.3037 2.00000 74 -15.3032 2.00000 75 -15.2578 2.00000 76 -15.2573 2.00000 77 -15.1172 2.00000 78 -15.1168 2.00000 79 -15.0763 2.00000 80 -15.0758 2.00000 81 -15.0641 2.00000 82 -15.0633 2.00000 83 -14.8474 2.00000 84 -14.8228 2.00000 85 -14.7984 2.00000 86 -14.7896 2.00000 87 -14.7668 2.00000 88 -14.7547 2.00000 89 -14.7510 2.00000 90 -14.7414 2.00000 91 -14.7401 2.00000 92 -14.7317 2.00000 93 -14.7041 2.00000 94 -14.6824 2.00000 95 -12.9253 2.00000 96 -12.9175 2.00000 97 -12.6760 2.00000 98 -12.6619 2.00000 99 -12.5337 2.00000 100 -12.5087 2.00000 101 -12.3431 2.00000 102 -12.3419 2.00000 103 -12.0178 2.00000 104 -12.0151 2.00000 105 -11.7117 2.00000 106 -11.7023 2.00000 107 -11.4969 2.00000 108 -11.4727 2.00000 109 -11.4626 2.00000 110 -11.3997 2.00000 111 -11.3988 2.00000 112 -11.3522 2.00000 113 -11.2198 2.00000 114 -11.1308 2.00000 115 -11.1178 2.00000 116 -10.9929 2.00000 117 -10.7871 2.00000 118 -10.7728 2.00000 119 -10.6995 2.00000 120 -10.6929 2.00000 121 -10.6017 2.00000 122 -10.6000 2.00000 123 -10.5150 2.00000 124 -10.5110 2.00000 125 -10.3741 2.00000 126 -10.3406 2.00000 127 -10.3389 2.00000 128 -10.3294 2.00000 129 -10.2124 2.00000 130 -10.2090 2.00000 131 -10.0921 2.00000 132 -9.9678 2.00000 133 -9.9234 2.00000 134 -9.9144 2.00000 135 -9.8937 2.00000 136 -9.8715 2.00000 137 -9.8300 2.00000 138 -9.7844 2.00000 139 -9.6994 2.00000 140 -9.6239 2.00000 141 -9.4757 2.00000 142 -9.4343 2.00000 143 -9.4099 2.00000 144 -9.3860 2.00000 145 -9.3431 2.00000 146 -9.3048 2.00000 147 -9.3038 2.00000 148 -9.2995 2.00000 149 -8.9656 2.00000 150 -8.8449 2.00000 151 -8.8275 2.00000 152 -8.7506 2.00000 153 -8.6771 2.00000 154 -8.6481 2.00000 155 -8.6303 2.00000 156 -8.5801 2.00000 157 -8.5796 2.00000 158 -8.5210 2.00000 159 -8.3390 2.00000 160 -8.2560 2.00000 161 -8.2133 2.00000 162 -8.1891 2.00000 163 -8.1427 2.00000 164 -8.1123 2.00000 165 -7.8675 2.00000 166 -7.8611 2.00000 167 -7.5565 2.00000 168 -7.5260 2.00000 169 -7.3363 2.00000 170 -7.3280 2.00000 171 -7.2832 2.00000 172 -7.2677 2.00000 173 -7.1780 2.00000 174 -7.1426 2.00000 175 -7.1304 2.00000 176 -7.1012 2.00000 177 -7.0668 2.00000 178 -7.0138 2.00000 179 -6.9184 2.00000 180 -6.8889 2.00000 181 -6.8639 2.00000 182 -6.8533 2.00000 183 -6.8116 2.00000 184 -6.7797 2.00000 185 -6.7542 2.00000 186 -6.7447 2.00000 187 -6.7321 2.00000 188 -6.7086 2.00000 189 -6.6804 2.00000 190 -6.6309 2.00000 191 -6.6270 2.00000 192 -6.5947 2.00000 193 -6.5629 2.00000 194 -6.5423 2.00000 195 -6.5023 2.00000 196 -6.4900 2.00000 197 -6.4338 2.00000 198 -6.4274 2.00000 199 -6.4171 2.00000 200 -6.3701 2.00000 201 -6.3365 2.00000 202 -6.3349 2.00000 203 -6.3137 2.00000 204 -6.2527 2.00000 205 -6.2047 2.00000 206 -6.1893 2.00000 207 -6.1528 2.00000 208 -6.1292 2.00000 209 -6.1073 2.00000 210 -6.0506 2.00000 211 -6.0277 2.00000 212 -6.0017 2.00000 213 -5.9847 2.00000 214 -5.9643 2.00000 215 -5.9395 2.00000 216 -5.8977 2.00000 217 -5.8288 2.00000 218 -5.7535 2.00000 219 -5.7170 2.00000 220 -5.7090 2.00000 221 -5.6680 2.00000 222 -5.6676 2.00000 223 -5.6215 2.00000 224 -5.5481 2.00000 225 -5.5135 2.00000 226 -5.5002 2.00000 227 -5.4844 2.00000 228 -5.4650 2.00000 229 -5.4171 2.00000 230 -5.3508 2.00000 231 -5.2452 2.00000 232 -5.2446 2.00000 233 -5.1969 2.00000 234 -5.1591 2.00000 235 -5.1291 2.00000 236 -5.1251 2.00000 237 -5.1077 2.00000 238 -5.0813 2.00000 239 -5.0483 2.00000 240 -5.0277 2.00000 241 -5.0139 2.00000 242 -4.9761 2.00000 243 -4.9065 2.00000 244 -4.8723 2.00000 245 -4.8681 2.00000 246 -4.8549 2.00000 247 -4.8522 2.00000 248 -4.8211 2.00000 249 -4.8053 2.00000 250 -4.7993 2.00000 251 -4.7914 2.00000 252 -4.7706 2.00000 253 -4.7531 2.00000 254 -4.7500 2.00000 255 -4.7076 2.00000 256 -4.6939 2.00000 257 -4.6746 2.00000 258 -4.6644 2.00000 259 -4.6488 2.00000 260 -4.6409 2.00000 261 -4.4984 2.00000 262 -4.4911 2.00000 263 -4.4549 2.00000 264 -4.4447 2.00000 265 -4.3871 2.00000 266 -4.3866 2.00000 267 -4.3579 2.00000 268 -4.3576 2.00000 269 -4.2978 2.00000 270 -4.2935 2.00000 271 -4.2356 2.00000 272 -4.2083 2.00000 273 -4.1667 2.00000 274 -4.1472 2.00000 275 -4.1292 2.00000 276 -4.1213 2.00000 277 -3.9865 2.00000 278 -3.9716 2.00000 279 -3.7117 2.00000 280 -3.7068 2.00000 281 1.0444 0.00000 282 1.0854 0.00000 283 1.4794 0.00000 284 1.5835 0.00000 285 2.0102 0.00000 286 2.0142 0.00000 287 2.1191 0.00000 288 2.1744 0.00000 289 2.3007 0.00000 290 2.3107 0.00000 291 2.4783 0.00000 292 2.5715 0.00000 293 2.6416 0.00000 294 2.6671 0.00000 295 2.8671 0.00000 296 2.9767 0.00000 297 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49174 8.06784 3.89656 -0.001191 0.001599 0.003429 5.51154 8.49847 6.18901 -0.000127 0.004430 -0.000204 5.57809 13.34394 6.27178 0.004045 -0.002916 0.001803 5.68751 2.59871 5.75385 0.000146 -0.000144 0.000995 9.51169 -0.04004 6.06417 0.001191 -0.001599 -0.003429 2.89006 15.58493 3.77172 0.000127 -0.004430 0.000204 2.71409 5.42909 4.20687 -0.000146 0.000144 -0.000995 2.82351 10.73946 3.68895 -0.004045 0.002916 -0.001803 9.00172 12.04170 4.98036 0.000000 -0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 -0.000000 -0.000000 1.90539 3.97632 0.74349 -0.010763 0.002119 0.000417 1.75749 13.02727 8.64018 -0.004802 -0.036693 -0.023145 5.64941 0.31159 1.88651 0.004044 0.001940 0.001471 2.75219 7.71621 8.07421 -0.004044 -0.001940 -0.001471 6.64411 11.05613 1.32054 0.004802 0.036693 0.023145 6.49621 4.05148 9.21724 0.010763 -0.002119 -0.000417 8.47351 13.47584 8.02474 0.037431 -0.031932 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-0.006591 0.000766 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000015 0.000129 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2978410505 eV energy without entropy= -680.2978410505 energy(sigma->0) = -680.29784105 d Force = 0.8950964E-04[-0.438E-03, 0.617E-03] d Energy = 0.2023506E-03-0.113E-03 d Force =-0.1202184E+02[-0.120E+02,-0.120E+02] d Ewald =-0.1202185E+02 0.261E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2490800E-04 (-0.3922620E-01) number of electron 560.0000005 magnetization augmentation part 34.7327547 magnetization free energy = -0.670633579869E+03 energy without entropy= -0.670633579869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8170856E-03 (-0.9350790E-03) number of electron 560.0000005 magnetization augmentation part 34.7327586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8736 0.8736 free energy = -0.670634396955E+03 energy without entropy= -0.670634396955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4188302E-04 (-0.1957408E-04) number of electron 560.0000005 magnetization augmentation part 34.7329499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 1.0698 1.5405 free energy = -0.670634355072E+03 energy without entropy= -0.670634355072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4875910E-05 (-0.1900214E-04) number of electron 560.0000005 magnetization augmentation part 34.7331076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 1.8590 0.8986 0.8986 free energy = -0.670634350196E+03 energy without entropy= -0.670634350196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7675408E-06 (-0.2880364E-05) number of electron 560.0000005 magnetization augmentation part 34.7331076 magnetization free energy = -0.670634349428E+03 energy without entropy= -0.670634349428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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: 1251777 Edisp (eV): -9.66351 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 104132.03611103488.38798************ -535.48018 230.96395 742.05408 Hartree113139.94145112756.90419************ -246.75149 44.70697 422.14433 E(xc) -2505.33914 -2507.52246 -2507.73906 -0.78888 0.18756 3.04947 Local ************************211600.25259 714.25682 -235.68491 -1058.48326 n-local -671.44330 -673.33713 -677.15136 -4.16949 6.50123 -2.69313 augment 150.52445 157.94444 165.95499 4.20585 -3.48523 -5.84432 Kinetic 10131.62074 10253.59864 10321.12183 70.57726 -43.67802 -100.80292 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.06199 -10.60865 -8.28048 -0.79566 0.35145 0.69805 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2978636142 eV energy without entropy= -680.2978636142 energy(sigma->0) = -680.29786361 d Force = 0.6891335E-04[-0.439E-04, 0.182E-03] d Energy = 0.2256368E-04 0.463E-04 d Force = 0.4987468E+01[ 0.499E+01, 0.499E+01] d Ewald = 0.4987469E+01-0.992E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1560042E-03 (-0.3328000E-02) number of electron 560.0000004 magnetization augmentation part 34.7323706 magnetization free energy = -0.670634506200E+03 energy without entropy= -0.670634506200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7054779E-04 (-0.8662196E-04) number of electron 560.0000004 magnetization augmentation part 34.7324854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9744 0.9744 free energy = -0.670634576748E+03 energy without entropy= -0.670634576748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5421760E-05 (-0.1979221E-05) number of electron 560.0000004 magnetization augmentation part 34.7324854 magnetization free energy = -0.670634571326E+03 energy without entropy= -0.670634571326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8702 2 -39.0764 3 -38.4986 4 -38.5268 5 -38.8702 6 -39.0764 7 -38.5268 8 -38.4986 9 -42.4594 10 -42.7334 11 -43.4958 12 -43.3366 13 -43.4485 14 -43.4486 15 -43.3366 16 -43.4958 17 -97.8315 18 -98.3821 19 -98.3910 20 -98.7802 21 -98.3821 22 -97.8315 23 -98.7802 24 -98.3909 25 -97.2124 26 -97.2552 27 -97.3370 28 -96.7744 29 -97.2124 30 -97.2552 31 -96.7744 32 -97.3370 33 -77.7240 34 -78.5895 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-.686E+02 -.750E+02 0.277E+02 0.669E+02 0.716E+01 -.329E+01 0.171E+01 -.944E-05 -.635E-04 -.216E-03 ----------------------------------------------------------------------------------------------- 0.663E-06 0.149E-04 0.135E-03 -.426E-13 0.576E-12 0.253E-11 -.444E-14 -.333E-13 -.209E-13 -.750E-07 -.193E-06 -.444E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49180 8.06764 3.89709 -0.000779 0.001422 0.003052 5.51162 8.49838 6.18966 -0.000066 0.004175 -0.000024 5.57829 13.34397 6.27154 0.004723 -0.002702 0.001569 5.68762 2.59850 5.75374 0.000250 0.000142 0.000454 9.51163 -0.03984 6.06363 0.000779 -0.001422 -0.003052 2.88998 15.58502 3.77106 0.000066 -0.004175 0.000024 2.71398 5.42930 4.20699 -0.000250 -0.000142 -0.000454 2.82331 10.73943 3.68918 -0.004723 0.002702 -0.001569 9.00172 12.04170 4.98036 0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 0.000000 1.90564 3.97697 0.74320 -0.008518 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0.007214 0.000600 -0.006982 8.26518 2.03884 3.44308 -0.007611 0.004454 0.002599 7.38428 14.08064 4.13146 0.002545 0.007701 0.002211 7.22975 3.10228 2.99274 -0.008111 0.010645 -0.005802 7.08970 12.94730 3.11549 -0.003774 0.001697 -0.000999 5.98249 0.52905 7.87455 0.000778 0.001650 -0.001467 4.57828 0.30195 7.20304 -0.002787 -0.005039 0.001063 ----------------------------------------------------------------------------------- total drift: 0.000001 0.000015 0.000131 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2982506147 eV energy without entropy= -680.2982506147 energy(sigma->0) = -680.29825061 d Force = 0.3856032E-03[ 0.328E-03, 0.443E-03] d Energy = 0.3870005E-03-0.140E-05 d Force =-0.5279832E+00[-0.528E+00,-0.528E+00] d Ewald =-0.5279835E+00 0.242E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000387 1 .order -0.000386 -0.000443 -0.000328 (g-gl).g = 0.117E-02 g.g = 0.354E-02 gl.gl = 0.428E-02 g(Force) = 0.354E-02 g(Stress)= 0.000E+00 ortho = 0.332E-03 gamma = 0.27297 trial = 0.12216 opt step = 0.46932 (harmonic = 0.46932) maximal distance =0.00260480 next E = -680.298715 (d E = -0.00085) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5361147E-03 (-0.2656899E-01) number of electron 560.0000004 magnetization augmentation part 34.7304308 magnetization free energy = -0.670634040633E+03 energy without entropy= -0.670634040633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5616547E-03 (-0.6993354E-03) number of electron 560.0000004 magnetization augmentation part 34.7308829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9779 0.9779 free energy = -0.670634602288E+03 energy without entropy= -0.670634602288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4234639E-04 (-0.1848309E-04) number of electron 560.0000004 magnetization augmentation part 34.7305226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 1.1126 1.6748 free energy = -0.670634559941E+03 energy without entropy= -0.670634559941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5001290E-05 (-0.1319387E-04) number of electron 560.0000004 magnetization augmentation part 34.7303161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.0569 0.9491 0.9491 free energy = -0.670634554940E+03 energy without entropy= -0.670634554940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1202810E-05 (-0.2063635E-05) number of electron 560.0000004 magnetization augmentation part 34.7303161 magnetization free energy = -0.670634553737E+03 energy without entropy= -0.670634553737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8673 2 -39.0756 3 -38.4980 4 -38.5261 5 -38.8673 6 -39.0756 7 -38.5261 8 -38.4980 9 -42.4535 10 -42.7330 11 -43.4986 12 -43.3384 13 -43.4456 14 -43.4456 15 -43.3384 16 -43.4986 17 -97.8338 18 -98.3821 19 -98.3916 20 -98.7793 21 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-------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104135.00717103491.14393************ -537.99647 230.03265 742.00689 Hartree113142.25720112760.19050************ -248.01994 44.86527 421.97257 E(xc) -2505.29962 -2507.48489 -2507.70407 -0.79052 0.18346 3.05001 Local ************************211606.87484 717.88788 -235.11854 -1058.25981 n-local -671.32456 -673.27450 -677.04836 -4.22956 6.45530 -2.67718 augment 150.49851 157.91876 165.95111 4.20635 -3.48108 -5.84267 Kinetic 10131.23229 10253.32531 10321.15984 70.68773 -43.49871 -100.79894 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05956 -10.60690 -8.28011 -0.79608 0.35140 0.69889 ------------------------------------------------------------------------------------- Total -0.18940 0.52152 -2.82927 0.94940 -0.21024 0.14975 in kB -0.08558 0.23565 -1.27843 0.42899 -0.09500 0.06767 external pressure = -0.38 kB Pullay stress = 0.00 kB VOLUME and 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0.001099 0.92179 1.59689 0.92675 -0.004877 -0.001205 0.003865 0.54011 13.29302 1.42766 -0.021422 -0.002028 -0.007224 2.47205 1.53004 0.81342 -0.002078 -0.000663 0.004186 2.07117 13.10482 1.44646 -0.006699 0.012621 0.000257 8.26468 2.03881 3.44354 0.007768 -0.022669 -0.006548 7.38424 14.08085 4.13178 0.007271 -0.022061 -0.001943 7.22938 3.10247 2.99243 0.026191 -0.005986 0.040371 7.08955 12.94746 3.11552 -0.002967 0.000266 -0.000256 5.98247 0.52907 7.87496 0.003169 0.005710 0.000998 4.57818 0.30196 7.20367 -0.005864 -0.002590 0.000701 ----------------------------------------------------------------------------------- total drift: 0.000002 0.000016 0.000139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2987011215 eV energy without entropy= -680.2987011215 energy(sigma->0) = -680.29870112 d Force = 0.4565303E-03[-0.188E-04, 0.932E-03] d Energy = 0.4505068E-03 0.602E-05 d Force =-0.1500549E+01[-0.150E+01,-0.150E+01] d Ewald =-0.1500550E+01 0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5622098E-04 (-0.6858088E-02) number of electron 560.0000004 magnetization augmentation part 34.7299420 magnetization free energy = -0.670634611161E+03 energy without entropy= -0.670634611161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1369117E-03 (-0.1741493E-03) number of electron 560.0000004 magnetization augmentation part 34.7302349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9453 0.9453 free energy = -0.670634748073E+03 energy without entropy= -0.670634748073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1076949E-04 (-0.5022077E-05) number of electron 560.0000004 magnetization augmentation part 34.7300794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 1.0165 1.7225 free energy = -0.670634737303E+03 energy without entropy= -0.670634737303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4732574E-06 (-0.4414986E-05) number of electron 560.0000004 magnetization augmentation part 34.7300794 magnetization free energy = -0.670634737776E+03 energy without entropy= -0.670634737776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8668 2 -39.0755 3 -38.4976 4 -38.5257 5 -38.8668 6 -39.0755 7 -38.5257 8 -38.4976 9 -42.4532 10 -42.7337 11 -43.5000 12 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 486.98632 486.98632 486.98632 Ewald 104135.47343103491.92338************ -537.99159 230.10021 742.19463 Hartree113142.61902112760.64037************ -248.18697 45.01778 422.08289 E(xc) -2505.29395 -2507.47784 -2507.69858 -0.78997 0.18313 3.04973 Local ************************211608.29953 718.06637 -235.38388 -1058.55055 n-local -671.31259 -673.23906 -677.05698 -4.21693 6.45703 -2.67098 augment 150.48878 157.91375 165.95347 4.20485 -3.47782 -5.84174 Kinetic 10131.12669 10253.22753 10321.25392 70.64171 -43.46679 -100.79415 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.05858 -10.60635 -8.28035 -0.79612 0.35101 0.69907 ------------------------------------------------------------------------------------- Total -0.25764 0.48588 -2.80198 0.93133 -0.21932 0.16891 in kB -0.11642 0.21955 -1.26610 0.42083 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6.89653 6.60735 0.57751 -0.004539 0.009903 0.003910 7.75544 9.26806 0.34563 -0.002427 0.008981 -0.000485 0.92155 1.59658 0.92708 -0.004449 -0.001468 0.004102 0.53984 13.29320 1.42796 -0.014627 0.000793 -0.004641 2.47187 1.52983 0.81366 -0.002087 -0.001132 0.004439 2.07102 13.10486 1.44673 -0.005448 0.010886 -0.000474 8.26453 2.03859 3.44369 0.004126 -0.016093 -0.004398 7.38429 14.08074 4.13191 0.006821 -0.019315 -0.001337 7.22946 3.10249 2.99267 0.019031 -0.002778 0.030405 7.08945 12.94753 3.11552 -0.001683 0.000443 0.001727 5.98248 0.52913 7.87514 0.003050 0.006745 0.001276 4.57809 0.30195 7.20395 -0.005900 -0.001676 0.000818 ----------------------------------------------------------------------------------- total drift: 0.000002 0.000016 0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2991110683 eV energy without entropy= -680.2991110683 energy(sigma->0) = -680.29911107 d Force = 0.3911234E-03[ 0.293E-03, 0.489E-03] d Energy = 0.4099468E-03-0.188E-04 d Force =-0.3205015E+00[-0.320E+00,-0.321E+00] d Ewald =-0.3205009E+00-0.634E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000410 1 .order -0.000391 -0.000489 -0.000293 (g-gl).g = 0.283E-02 g.g = 0.260E-02 gl.gl = 0.354E-02 g(Force) = 0.260E-02 g(Stress)= 0.000E+00 ortho =-0.542E-04 gamma = 0.79895 trial = 0.19159 opt step = 0.47800 (harmonic = 0.47800) maximal distance =0.00230973 next E = -680.299311 (d E = -0.00061) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2824600E-03 (-0.1541249E-01) number of electron 560.0000003 magnetization augmentation part 34.7292189 magnetization free energy = -0.670634454843E+03 energy without entropy= -0.670634454843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3005455E-03 (-0.3953441E-03) number of electron 560.0000003 magnetization augmentation part 34.7296547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.670634755389E+03 energy without entropy= -0.670634755389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2522501E-04 (-0.1262429E-04) number of electron 560.0000003 magnetization augmentation part 34.7294193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 1.0198 1.6821 free energy = -0.670634730164E+03 energy without entropy= -0.670634730164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8387578E-06 (-0.1044993E-04) number of electron 560.0000003 magnetization augmentation part 34.7291616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 1.9678 0.8723 0.8723 free energy = -0.670634729325E+03 energy without entropy= -0.670634729325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.1224158E-05 (-0.1278040E-05) number of electron 560.0000003 magnetization augmentation part 34.7291616 magnetization free energy = -0.670634728101E+03 energy without entropy= -0.670634728101E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2994390251 eV energy without entropy= -680.2994390251 energy(sigma->0) = -680.29943903 d Force = 0.2969880E-03[ 0.156E-03, 0.438E-03] d Energy = 0.3279568E-03-0.310E-04 d Force =-0.4783397E+00[-0.478E+00,-0.479E+00] d Ewald =-0.4783397E+00-0.621E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2133295E-02 (-0.6140062E-01) number of electron 560.0000002 magnetization augmentation part 34.7278103 magnetization free energy = -0.670632596030E+03 energy without entropy= -0.670632596030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1220891E-02 (-0.1548514E-02) number of electron 560.0000002 magnetization augmentation part 34.7286565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 0.9392 free energy = -0.670633816921E+03 energy without entropy= -0.670633816921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1015113E-03 (-0.4644065E-04) number of electron 560.0000002 magnetization augmentation part 34.7281297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 1.0272 1.6901 free energy = -0.670633715410E+03 energy without entropy= -0.670633715410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1061051E-04 (-0.3936267E-04) number of electron 560.0000002 magnetization augmentation part 34.7275907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 1.9653 0.8753 0.8753 free energy = -0.670633704799E+03 energy without entropy= -0.670633704799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5162787E-05 (-0.5498178E-05) number of electron 560.0000002 magnetization augmentation part 34.7275907 magnetization free energy = -0.670633699637E+03 energy without entropy= -0.670633699637E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8664 2 -39.0758 3 -38.4960 4 -38.5242 5 -38.8664 6 -39.0758 7 -38.5242 8 -38.4960 9 -42.4537 10 -42.7364 11 -43.5054 12 -43.3336 13 -43.4475 14 -43.4475 15 -43.3336 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9.27031 0.34308 -0.024393 0.013713 -0.007990 0.92047 1.59518 0.92857 -0.002055 -0.002548 0.004815 0.53863 13.29399 1.42931 0.015965 0.013352 0.006967 2.47107 1.52891 0.81471 -0.002903 -0.003203 0.005622 2.07032 13.10503 1.44797 0.000075 0.003290 -0.003492 8.26387 2.03759 3.44433 -0.012278 0.012885 0.004991 7.38452 14.08025 4.13248 0.004735 -0.006982 0.001386 7.22982 3.10261 2.99373 -0.013147 0.011630 -0.014180 7.08902 12.94786 3.11556 0.004034 0.001226 0.010489 5.98255 0.52941 7.87598 0.002449 0.011396 0.002749 4.57765 0.30187 7.20521 -0.006371 0.002680 0.001649 ----------------------------------------------------------------------------------- total drift: 0.000004 0.000019 0.000134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2990855962 eV energy without entropy= -680.2990855962 energy(sigma->0) = -680.29908560 d Force =-0.3357960E-03[-0.983E-03, 0.312E-03] d Energy =-0.3534289E-03 0.176E-04 d Force =-0.9539608E+00[-0.952E+00,-0.956E+00] d Ewald =-0.9539611E+00 0.326E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2824752E-03 (-0.3549915E-01) number of electron 560.0000003 magnetization augmentation part 34.7289515 magnetization free energy = -0.670633987275E+03 energy without entropy= -0.670633987275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6824470E-03 (-0.8726798E-03) number of electron 560.0000003 magnetization augmentation part 34.7285314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9260 0.9260 free energy = -0.670634669722E+03 energy without entropy= -0.670634669722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5442891E-04 (-0.2697432E-04) number of electron 560.0000003 magnetization augmentation part 34.7287969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 1.0718 1.5749 free energy = -0.670634615293E+03 energy without entropy= -0.670634615293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7528761E-05 (-0.2054738E-04) number of electron 560.0000003 magnetization augmentation part 34.7291222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 1.9646 0.8781 0.8781 free energy = -0.670634607764E+03 energy without entropy= -0.670634607764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1532404E-05 (-0.2715327E-05) number of electron 560.0000003 magnetization augmentation part 34.7291222 magnetization free energy = -0.670634606231E+03 energy without entropy= -0.670634606231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8670 2 -39.0759 3 -38.4966 4 -38.5248 5 -38.8670 6 -39.0759 7 -38.5248 8 -38.4966 9 -42.4540 10 -42.7355 11 -43.5036 12 -43.3351 13 -43.4471 14 -43.4471 15 -43.3351 16 -43.5036 17 -97.8345 18 -98.3821 19 -98.3932 20 -98.7783 21 -98.3821 22 -97.8345 23 -98.7783 24 -98.3932 25 -97.2129 26 -97.2575 27 -97.3378 28 -96.7722 29 -97.2129 30 -97.2575 31 -96.7722 32 -97.3378 33 -77.7243 34 -78.5924 35 -77.7544 36 -77.9876 37 -77.1441 38 -78.1159 39 -77.3788 40 -77.7519 41 -78.1834 42 -78.5013 43 -78.4925 44 -78.3987 45 -77.6391 46 -78.1571 47 -77.8066 48 -78.1205 49 -79.2359 50 -80.0547 51 -78.5236 52 -78.8421 53 -78.3831 54 -78.0395 55 -78.2803 56 -79.0485 57 -78.6785 58 -78.7998 59 -77.6986 60 -78.5924 61 -77.7243 62 -77.9876 63 -77.7544 64 -78.1159 65 -77.1441 66 -77.7519 67 -77.3788 68 -78.5013 69 -78.1834 70 -78.3987 71 -78.4925 72 -78.1571 73 -77.6391 74 -78.1205 75 -77.8066 76 -79.2359 77 -80.0547 78 -78.8421 79 -78.5236 80 -78.0395 81 -78.3831 82 -79.0485 83 -78.2803 84 -78.7998 85 -78.6785 86 -77.6986 87 -42.4600 88 -42.7296 89 -43.7444 90 -43.6748 91 -42.2576 92 -41.9300 93 -41.4981 94 -42.3518 95 -41.2905 96 -41.5860 97 -41.6942 98 -41.6429 99 -42.0912 100 -42.4351 101 -41.5380 102 -42.3941 103 -42.3133 104 -42.1662 105 -42.1256 106 -42.3255 107 -41.5598 108 -41.6018 109 -42.4600 110 -42.7296 111 -43.7444 112 -43.6748 113 -41.9300 114 -42.2575 115 -42.3517 116 -41.4980 117 -41.5860 118 -41.2905 119 -41.6429 120 -41.6942 121 -42.4351 122 -42.0912 123 -42.3941 124 -41.5380 125 -42.1662 126 -42.3133 127 -42.3255 128 -42.1256 129 -41.5598 130 -41.6018 E-fermi : -3.4539 XC(G=0): -4.1526 alpha+bet : -3.3226 Fermi energy: -3.4538914558 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8051 2.00000 2 -31.8051 2.00000 3 -31.5863 2.00000 4 -31.5863 2.00000 5 -31.2625 2.00000 6 -31.2593 2.00000 7 -31.2179 2.00000 8 -31.2167 2.00000 9 -27.1977 2.00000 10 -27.1976 2.00000 11 -26.7774 2.00000 12 -26.7774 2.00000 13 -26.7652 2.00000 14 -26.7635 2.00000 15 -26.2420 2.00000 16 -26.2403 2.00000 17 -24.7259 2.00000 18 -24.7259 2.00000 19 -23.8352 2.00000 20 -23.8351 2.00000 21 -23.7277 2.00000 22 -23.7276 2.00000 23 -23.6082 2.00000 24 -23.4992 2.00000 25 -23.4518 2.00000 26 -23.4329 2.00000 27 -23.3950 2.00000 28 -23.3653 2.00000 29 -23.3063 2.00000 30 -23.2825 2.00000 31 -23.2173 2.00000 32 -23.2120 2.00000 33 -23.1235 2.00000 34 -23.1232 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283 1.3511 0.00000 284 1.4875 0.00000 285 1.8467 0.00000 286 1.8573 0.00000 287 2.1499 0.00000 288 2.5107 0.00000 289 2.6487 0.00000 290 2.7214 0.00000 291 2.7544 0.00000 292 2.7685 0.00000 293 2.8222 0.00000 294 2.8956 0.00000 295 2.9450 0.00000 296 3.0566 0.00000 297 3.0767 0.00000 298 3.1030 0.00000 299 3.1409 0.00000 300 3.2177 0.00000 301 3.2222 0.00000 302 3.2692 0.00000 303 3.2848 0.00000 304 3.3262 0.00000 305 3.3387 0.00000 306 3.3744 0.00000 307 3.4611 0.00000 308 3.4895 0.00000 309 3.5078 0.00000 310 3.5529 0.00000 311 3.5788 0.00000 312 3.5813 0.00000 313 3.6248 0.00000 314 3.6472 0.00000 315 3.7184 0.00000 316 3.7456 0.00000 317 3.7990 0.00000 318 3.8566 0.00000 319 3.8830 0.00000 320 3.9694 0.00000 321 3.9722 0.00000 322 3.9846 0.00000 323 4.0133 0.00000 324 4.0321 0.00000 325 4.0833 0.00000 326 4.1312 0.00000 327 4.1610 0.00000 328 4.1615 0.00000 329 4.1733 0.00000 330 4.2442 0.00000 331 4.2443 0.00000 332 4.2648 0.00000 333 4.2977 0.00000 334 4.3135 0.00000 335 4.3462 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0.006992 -0.001857 8.26421 2.03810 3.44401 -0.004158 -0.001671 0.000406 7.38440 14.08050 4.13219 0.005651 -0.013255 0.000176 7.22964 3.10255 2.99319 0.003109 0.004304 0.008660 7.08924 12.94770 3.11554 0.001192 0.000764 0.006179 5.98252 0.52927 7.87556 0.002673 0.009025 0.002164 4.57787 0.30191 7.20457 -0.006377 0.000677 0.001372 ----------------------------------------------------------------------------------- total drift: 0.000003 0.000018 0.000141 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2994796636 eV energy without entropy= -680.2994796636 energy(sigma->0) = -680.29947966 d Force = 0.3809556E-03[ 0.153E-04, 0.747E-03] d Energy = 0.3940674E-03-0.131E-04 d Force = 0.7240099E+00[ 0.725E+00, 0.723E+00] d Ewald = 0.7240101E+00-0.235E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5771220E-04 (-0.3273354E-02) number of electron 560.0000002 magnetization augmentation part 34.7303797 magnetization free energy = -0.670634550052E+03 energy without entropy= -0.670634550052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7917887E-04 (-0.9767096E-04) number of electron 560.0000002 magnetization augmentation part 34.7300707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 1.1247 free energy = -0.670634629231E+03 energy without entropy= -0.670634629231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1052605E-04 (-0.3022717E-05) number of electron 560.0000002 magnetization augmentation part 34.7301200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5563 1.0537 2.0589 free energy = -0.670634618704E+03 energy without entropy= -0.670634618704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1835200E-05 (-0.1619571E-05) number of electron 560.0000002 magnetization augmentation part 34.7301200 magnetization free energy = -0.670634616869E+03 energy without entropy= -0.670634616869E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8669 2 -39.0764 3 -38.4979 4 -38.5253 5 -38.8669 6 -39.0764 7 -38.5253 8 -38.4979 9 -42.4561 10 -42.7361 11 -43.5035 12 -43.3335 13 -43.4483 14 -43.4483 15 -43.3335 16 -43.5035 17 -97.8329 18 -98.3819 19 -98.3934 20 -98.7792 21 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-0.000488 -0.001270 2.57924 14.04697 6.68206 -0.001425 0.002041 -0.000944 2.77543 1.46949 6.27136 -0.000040 0.000780 -0.001368 6.21445 15.96583 4.16792 -0.000986 0.000687 0.002641 0.02510 0.57970 2.73821 0.000197 0.000488 0.001270 5.62617 6.55831 3.68936 0.000040 -0.000780 0.001368 5.82237 10.03643 3.27867 0.001425 -0.002041 0.000944 4.61233 11.63284 8.82257 0.000378 -0.000888 0.005627 4.55502 4.33959 8.78020 0.000565 -0.003516 0.001611 9.46603 12.43769 8.55086 -0.022801 0.010133 -0.002955 8.44039 4.03533 8.51797 -0.015840 -0.016527 -0.001869 7.13895 13.19536 8.52852 -0.000819 -0.005111 0.003968 6.93932 2.23123 8.25555 0.006298 0.021902 0.007732 8.97344 14.81884 8.40847 -0.001959 -0.009013 0.000546 9.33441 1.73045 8.63099 -0.005305 0.001039 0.015463 3.89007 9.31780 8.45175 -0.008617 -0.004868 0.001647 4.57025 6.65284 7.97240 0.005571 0.003188 0.005013 2.29020 11.13461 8.31625 0.005564 -0.010096 -0.001250 2.48419 5.57973 8.22591 -0.007491 -0.003400 -0.000692 8.50454 13.37975 6.51340 -0.004321 -0.006297 0.008902 8.60127 2.61156 6.49653 -0.003490 0.007844 -0.009680 4.03123 10.86400 6.57865 -0.006970 0.002726 -0.003960 4.01263 4.78336 6.46262 0.002625 -0.005474 -0.001873 1.12960 8.54586 8.94856 0.004274 0.000921 0.001920 2.56489 5.11276 22.13816 -0.003853 -0.005827 -0.003562 7.60576 10.64442 5.61584 -0.001717 0.006384 -0.006781 7.31096 5.02748 5.63737 -0.000918 0.000248 -0.005029 1.58433 14.57800 9.87511 0.000935 0.000669 0.003368 2.40179 1.01618 9.40553 0.001079 -0.001893 0.000718 7.04864 10.39104 8.16206 0.004573 0.001673 -0.001777 6.72211 6.04060 9.53047 0.002854 0.003939 0.000322 0.85888 10.96226 5.98471 0.001244 0.005998 -0.001854 0.59821 5.16645 6.20532 -0.007903 0.006447 -0.009122 2.96566 8.15686 2.56125 -0.000575 -0.001030 -0.001090 3.84659 3.68821 1.18053 -0.000565 0.003516 -0.001611 3.78927 12.45056 1.13816 -0.000378 0.000888 -0.005627 -0.03879 3.99247 1.44276 0.015840 0.016527 0.001869 8.53740 11.64571 1.40987 0.022801 -0.010133 0.002955 1.46228 5.79657 1.70517 -0.006298 -0.021902 -0.007732 1.26265 10.88804 1.43221 0.000819 0.005111 -0.003968 8.66902 6.29735 1.32973 0.005305 -0.001039 -0.015463 9.02999 9.26456 1.55226 0.001959 0.009013 -0.000546 3.83135 1.37496 1.98833 -0.005571 -0.003188 -0.005013 4.51153 14.76560 1.50897 0.008617 0.004868 -0.001647 5.91741 2.44807 1.73482 0.007491 0.003400 0.000692 6.11140 12.94879 1.64448 -0.005564 0.010096 0.001250 9.40216 5.41624 3.46420 0.003490 -0.007844 0.009680 9.49889 10.70365 3.44733 0.004321 0.006297 -0.008902 4.38898 3.24444 3.49811 -0.002625 0.005474 0.001873 4.37037 13.21940 3.38207 0.006970 -0.002726 0.003960 7.27200 15.53754 1.01217 -0.004274 -0.000921 -0.001920 5.83671 2.91504 10.82256 0.003853 0.005827 0.003562 1.09064 3.00032 4.32335 0.000918 -0.000248 0.005029 0.79584 13.43898 4.34488 0.001717 -0.006384 0.006781 5.99981 7.01162 0.55519 -0.001079 0.001893 -0.000718 6.81727 9.50540 0.08561 -0.000935 -0.000669 -0.003368 1.67949 1.98720 0.43025 -0.002854 -0.003939 -0.000322 1.35296 13.69236 1.79867 -0.004573 -0.001673 0.001777 7.80339 2.86135 3.75540 0.007903 -0.006447 0.009122 7.54272 13.12114 3.97601 -0.001244 -0.005998 0.001854 5.43594 15.92654 7.39947 0.000575 0.001030 0.001090 0.27795 8.31681 8.49110 -0.001770 0.000333 -0.000425 1.25257 9.52266 8.88906 0.003040 -0.000962 -0.004504 2.23030 6.02508 22.22781 -0.003664 -0.003624 -0.001614 3.53855 5.18345 22.19532 -0.006896 -0.006752 -0.004089 6.84068 10.63358 4.99036 0.006378 0.004284 -0.003108 6.72080 5.48123 4.96292 0.000326 -0.001185 -0.001095 7.31476 10.60742 6.58825 0.002794 0.003492 -0.000373 7.54453 5.72917 6.29783 0.003465 -0.000705 -0.003893 2.06491 15.45669 9.72489 -0.006232 -0.005753 0.004827 2.67393 1.10554 8.46060 -0.000660 -0.003811 0.003668 0.64585 14.81378 9.61675 0.002642 -0.008180 0.001850 1.50370 1.41871 9.38293 -0.003472 -0.005958 -0.004795 7.86251 10.78961 8.53191 -0.001374 -0.007232 -0.001245 7.48077 6.43212 9.03265 0.002316 0.001840 -0.004024 6.33105 10.97834 8.51325 -0.000697 -0.003812 0.004042 5.93025 6.49857 9.14634 0.003667 0.001341 -0.004535 1.01709 10.00314 5.82846 -0.003282 -0.000936 -0.001957 0.13754 5.98985 6.51663 0.006289 -0.002482 -0.001703 1.31240 11.13565 6.84509 0.001057 -0.000329 -0.001571 1.17188 4.92518 6.96728 0.003374 -0.007445 0.000737 2.41904 7.49837 2.08503 0.001424 -0.004295 0.001423 3.82387 7.72590 2.75597 0.002518 0.001077 -0.002098 8.12366 15.76659 1.46963 0.001770 -0.000333 0.000425 7.14904 14.56074 1.07166 -0.003040 0.000962 0.004504 6.17130 2.00272 10.73292 0.003664 0.003624 0.001614 4.86305 2.84435 10.76541 0.006896 0.006752 0.004089 1.68080 2.54657 4.99780 -0.000326 0.001185 0.001095 1.56092 13.44982 4.97036 -0.006378 -0.004284 0.003108 0.85707 2.29863 3.66290 -0.003465 0.000705 0.003893 1.08684 13.47598 3.37248 -0.002794 -0.003492 0.000373 5.72767 6.92226 1.50013 0.000660 0.003811 -0.003668 6.33669 8.62671 0.23584 0.006232 0.005753 -0.004827 6.89790 6.60909 0.57779 0.003472 0.005958 0.004795 7.75575 9.26962 0.34398 -0.002642 0.008180 -0.001850 0.92083 1.59568 0.92807 -0.002316 -0.001840 0.004024 0.53909 13.29379 1.42882 0.001374 0.007232 0.001245 2.47135 1.52923 0.81439 -0.003667 -0.001341 0.004535 2.07055 13.10506 1.44748 0.000697 0.003812 -0.004042 8.26407 2.03795 3.44409 -0.006289 0.002482 0.001703 7.38451 14.08026 4.13227 0.003282 0.000936 0.001957 7.22973 3.10262 2.99345 -0.003374 0.007445 -0.000737 7.08920 12.94775 3.11563 -0.001057 0.000329 0.001571 5.98256 0.52943 7.87569 -0.001424 0.004295 -0.001423 4.57773 0.30190 7.20476 -0.002518 -0.001077 0.002098 ----------------------------------------------------------------------------------- total drift: 0.000004 0.000018 0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2996933163 eV energy without entropy= -680.2996933163 energy(sigma->0) = -680.29969332 d Force = 0.2057556E-03[ 0.717E-04, 0.340E-03] d Energy = 0.2136527E-03-0.790E-05 d Force =-0.7734252E+00[-0.774E+00,-0.773E+00] d Ewald =-0.7734248E+00-0.390E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000214 1 .order -0.000206 -0.000340 -0.000072 (g-gl).g = 0.104E-02 g.g = 0.124E-02 gl.gl = 0.260E-02 g(Force) = 0.124E-02 g(Stress)= 0.000E+00 ortho =-0.352E-04 gamma = 0.40221 trial = 0.27645 opt step = 0.35038 (harmonic = 0.35038) maximal distance =0.00079460 next E = -680.299695 (d E = -0.00022) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4838693E-04 (-0.2369892E-03) number of electron 560.0000002 magnetization augmentation part 34.7305093 magnetization free energy = -0.670634570318E+03 energy without entropy= -0.670634570318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5902431E-05 (-0.7527055E-05) number of electron 560.0000002 magnetization augmentation part 34.7305093 magnetization free energy = -0.670634576220E+03 energy without entropy= -0.670634576220E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8668 2 -39.0766 3 -38.4983 4 -38.5254 5 -38.8668 6 -39.0766 7 -38.5254 8 -38.4983 9 -42.4564 10 -42.7362 11 -43.5035 12 -43.3332 13 -43.4486 14 -43.4486 15 -43.3332 16 -43.5035 17 -97.8340 18 -98.3820 19 -98.3935 20 -98.7789 21 -98.3820 22 -97.8340 23 -98.7789 24 -98.3935 25 -97.2132 26 -97.2573 27 -97.3387 28 -96.7727 29 -97.2132 30 -97.2573 31 -96.7727 32 -97.3387 33 -77.7251 34 -78.5908 35 -77.7464 36 -77.9888 37 -77.1511 38 -78.1178 39 -77.3739 40 -77.7483 41 -78.1875 42 -78.5014 43 -78.4881 44 -78.4016 45 -77.6416 46 -78.1570 47 -77.8075 48 -78.1217 49 -79.2366 50 -80.0541 51 -78.5256 52 -78.8426 53 -78.3823 54 -78.0394 55 -78.2807 56 -79.0478 57 -78.6798 58 -78.8010 59 -77.6989 60 -78.5908 61 -77.7251 62 -77.9888 63 -77.7464 64 -78.1178 65 -77.1511 66 -77.7483 67 -77.3739 68 -78.5014 69 -78.1875 70 -78.4016 71 -78.4881 72 -78.1570 73 -77.6416 74 -78.1217 75 -77.8075 76 -79.2366 77 -80.0541 78 -78.8426 79 -78.5256 80 -78.0394 81 -78.3823 82 -79.0478 83 -78.2807 84 -78.8010 85 -78.6798 86 -77.6989 87 -42.4644 88 -42.7306 89 -43.7453 90 -43.6715 91 -42.2571 92 -41.9273 93 -41.5042 94 -42.3571 95 -41.2915 96 -41.5880 97 -41.6975 98 -41.6441 99 -42.0907 100 -42.4343 101 -41.5409 102 -42.3929 103 -42.3197 104 -42.1650 105 -42.1266 106 -42.3310 107 -41.5580 108 -41.6009 109 -42.4644 110 -42.7306 111 -43.7453 112 -43.6715 113 -41.9273 114 -42.2571 115 -42.3571 116 -41.5042 117 -41.5879 118 -41.2915 119 -41.6441 120 -41.6975 121 -42.4343 122 -42.0907 123 -42.3929 124 -41.5409 125 -42.1650 126 -42.3197 127 -42.3310 128 -42.1266 129 -41.5580 130 -41.6010 E-fermi : -3.4559 XC(G=0): -4.1603 alpha+bet : -3.3226 Fermi energy: -3.4559392703 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8059 2.00000 2 -31.8059 2.00000 3 -31.5862 2.00000 4 -31.5862 2.00000 5 -31.2632 2.00000 6 -31.2600 2.00000 7 -31.2195 2.00000 8 -31.2183 2.00000 9 -27.1962 2.00000 10 -27.1961 2.00000 11 -26.7780 2.00000 12 -26.7779 2.00000 13 -26.7658 2.00000 14 -26.7642 2.00000 15 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0.000842 5.57831 13.34363 6.27237 0.002936 -0.001082 0.002230 5.68732 2.59905 5.75406 -0.000619 -0.001348 -0.000453 9.51183 -0.04056 6.06474 -0.001114 -0.001548 -0.000043 2.89023 15.58430 3.77275 0.000297 -0.003834 -0.000842 2.71428 5.42875 4.20667 0.000619 0.001348 0.000453 2.82329 10.73977 3.68836 -0.002936 0.001082 -0.002230 9.00172 12.04170 4.98036 -0.000000 0.000000 0.000000 9.00172 4.01390 4.98036 -0.000000 0.000000 0.000000 1.90403 3.97534 0.74392 -0.003517 -0.003285 -0.001304 1.75714 13.02509 8.63909 -0.000780 0.011436 0.001641 5.64941 0.31155 1.88736 -0.001733 0.002178 0.000714 2.75219 7.71625 8.07337 0.001733 -0.002178 -0.000714 6.64446 11.05831 1.32164 0.000780 -0.011436 -0.001641 6.49757 4.05246 9.21680 0.003517 0.003285 0.001304 8.47331 13.47389 8.02634 0.033802 0.005203 0.000385 8.39691 2.62881 7.98096 0.014165 -0.016509 -0.003606 3.75985 10.75099 8.02585 -0.001352 0.004351 -0.002239 3.90433 5.28373 7.82528 0.005892 -0.010570 0.005459 0.00469 5.39899 1.97977 -0.014165 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0.001636 1.08678 13.47598 3.37257 -0.001682 -0.003420 -0.001955 5.72773 6.92235 1.50010 0.000371 0.003578 -0.002447 6.33674 8.62679 0.23578 0.006122 0.005060 -0.004844 6.89797 6.60921 0.57782 0.004787 0.005341 0.004888 7.75573 9.26974 0.34387 0.000133 0.007355 -0.001203 0.92078 1.59562 0.92814 -0.002096 -0.001777 0.003919 0.53905 13.29384 1.42887 0.001722 0.007380 0.001309 2.47131 1.52919 0.81444 -0.003914 -0.001209 0.004432 2.07052 13.10509 1.44751 0.001589 0.002994 -0.004581 8.26403 2.03791 3.44412 -0.006877 0.003597 0.002056 7.38454 14.08019 4.13229 0.002673 0.004473 0.002425 7.22975 3.10264 2.99351 -0.005102 0.008243 -0.003199 7.08919 12.94776 3.11565 -0.001620 0.000267 0.000485 5.98257 0.52947 7.87573 -0.002446 0.003102 -0.002277 4.57769 0.30190 7.20480 -0.001637 -0.001448 0.002271 ----------------------------------------------------------------------------------- total drift: 0.000004 0.000018 0.000139 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2997069030 eV energy without entropy= -680.2997069030 energy(sigma->0) = -680.29970690 d Force = 0.1184776E-04[ 0.452E-05, 0.192E-04] d Energy = 0.1358672E-04-0.174E-05 d Force =-0.2070216E+00[-0.207E+00,-0.207E+00] d Ewald =-0.2070216E+00-0.210E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9700729E-04 (-0.1894768E-02) number of electron 560.0000002 magnetization augmentation part 34.7313044 magnetization free energy = -0.670634667325E+03 energy without entropy= -0.670634667325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3460590E-04 (-0.4546787E-04) number of electron 560.0000002 magnetization augmentation part 34.7310423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 1.0587 free energy = -0.670634701931E+03 energy without entropy= -0.670634701931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4227863E-05 (-0.1341305E-05) number of electron 560.0000002 magnetization augmentation part 34.7310423 magnetization free energy = -0.670634697703E+03 energy without entropy= -0.670634697703E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.8673 2 -39.0769 3 -38.4985 4 -38.5256 5 -38.8673 6 -39.0769 7 -38.5256 8 -38.4985 9 -42.4574 10 -42.7362 11 -43.5030 12 -43.3337 13 -43.4487 14 -43.4487 15 -43.3337 16 -43.5030 17 -97.8327 18 -98.3822 19 -98.3936 20 -98.7795 21 -98.3822 22 -97.8327 23 -98.7795 24 -98.3936 25 -97.2133 26 -97.2572 27 -97.3394 28 -96.7728 29 -97.2133 30 -97.2572 31 -96.7728 32 -97.3394 33 -77.7259 34 -78.5920 35 -77.7463 36 -77.9871 37 -77.1464 38 -78.1170 39 -77.3751 40 -77.7504 41 -78.1877 42 -78.5009 43 -78.4872 44 -78.4021 45 -77.6425 46 -78.1579 47 -77.8079 48 -78.1221 49 -79.2364 50 -80.0537 51 -78.5264 52 -78.8426 53 -78.3830 54 -78.0390 55 -78.2806 56 -79.0476 57 -78.6802 58 -78.8014 59 -77.6994 60 -78.5920 61 -77.7259 62 -77.9871 63 -77.7463 64 -78.1170 65 -77.1464 66 -77.7504 67 -77.3751 68 -78.5009 69 -78.1877 70 -78.4021 71 -78.4872 72 -78.1579 73 -77.6425 74 -78.1221 75 -77.8079 76 -79.2364 77 -80.0537 78 -78.8426 79 -78.5264 80 -78.0390 81 -78.3830 82 -79.0476 83 -78.2806 84 -78.8014 85 -78.6802 86 -77.6994 87 -42.4641 88 -42.7309 89 -43.7447 90 -43.6716 91 -42.2593 92 -41.9275 93 -41.5049 94 -42.3577 95 -41.2935 96 -41.5890 97 -41.6996 98 -41.6439 99 -42.0922 100 -42.4339 101 -41.5409 102 -42.3923 103 -42.3200 104 -42.1670 105 -42.1272 106 -42.3288 107 -41.5579 108 -41.6005 109 -42.4641 110 -42.7309 111 -43.7447 112 -43.6716 113 -41.9275 114 -42.2592 115 -42.3576 116 -41.5049 117 -41.5890 118 -41.2935 119 -41.6439 120 -41.6996 121 -42.4338 122 -42.0922 123 -42.3923 124 -41.5409 125 -42.1670 126 -42.3200 127 -42.3288 128 -42.1272 129 -41.5579 130 -41.6005 E-fermi : -3.4564 XC(G=0): -4.1614 alpha+bet : -3.3226 Fermi energy: -3.4563951944 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.8061 2.00000 2 -31.8061 2.00000 3 -31.5866 2.00000 4 -31.5866 2.00000 5 -31.2633 2.00000 6 -31.2602 2.00000 7 -31.2198 2.00000 8 -31.2185 2.00000 9 -27.1950 2.00000 10 -27.1949 2.00000 11 -26.7780 2.00000 12 -26.7779 2.00000 13 -26.7670 2.00000 14 -26.7654 2.00000 15 -26.2492 2.00000 16 -26.2475 2.00000 17 -24.7245 2.00000 18 -24.7245 2.00000 19 -23.8376 2.00000 20 -23.8375 2.00000 21 -23.7263 2.00000 22 -23.7263 2.00000 23 -23.6100 2.00000 24 -23.5010 2.00000 25 -23.4555 2.00000 26 -23.4344 2.00000 27 -23.3985 2.00000 28 -23.3668 2.00000 29 -23.3092 2.00000 30 -23.2853 2.00000 31 -23.2158 2.00000 32 -23.2106 2.00000 33 -23.1264 2.00000 34 -23.1261 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-.687E+02 -.750E+02 0.277E+02 0.670E+02 0.717E+01 -.329E+01 0.171E+01 -.134E-03 -.783E-04 -.254E-03 ----------------------------------------------------------------------------------------------- 0.363E-05 0.178E-04 0.142E-03 -.384E-12 -.750E-12 0.185E-12 0.151E-13 -.382E-13 0.395E-13 0.304E-07 0.173E-07 -.229E-05 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.49161 8.06843 3.89595 0.001118 0.001801 0.000084 5.51135 8.49922 6.18791 -0.000410 0.003808 0.000652 5.57838 13.34359 6.27246 0.003391 -0.001201 0.003144 5.68730 2.59904 5.75406 -0.000609 -0.001347 -0.000214 9.51182 -0.04063 6.06478 -0.001118 -0.001801 -0.000084 2.89026 15.58418 3.77281 0.000410 -0.003808 -0.000652 2.71430 5.42876 4.20666 0.000609 0.001347 0.000214 2.82322 10.73981 3.68827 -0.003391 0.001201 -0.003144 9.00172 12.04170 4.98036 0.000000 0.000000 -0.000000 9.00172 4.01390 4.98036 0.000000 0.000000 -0.000000 1.90386 3.97521 0.74394 -0.003754 -0.003723 -0.001535 1.75713 13.02520 8.63905 -0.001859 0.008248 0.001987 5.64937 0.31159 1.88743 -0.001472 0.002360 0.000660 2.75224 7.71621 8.07329 0.001472 -0.002360 -0.000660 6.64447 11.05820 1.32167 0.001859 -0.008248 -0.001987 6.49774 4.05259 9.21679 0.003754 0.003723 0.001535 8.47349 13.47387 8.02635 0.012127 -0.002766 0.008939 8.39698 2.62863 7.98093 0.007864 -0.008193 -0.004674 3.75992 10.75097 8.02575 -0.006426 0.005425 -0.000794 3.90437 5.28359 7.82534 0.005796 -0.004581 0.003046 0.00463 5.39917 1.97979 -0.007864 0.008193 0.004674 9.52994 10.60953 1.93437 -0.012127 0.002766 -0.008939 4.49723 2.74421 2.13538 -0.005796 0.004581 -0.003046 4.64168 13.33243 1.93497 0.006426 -0.005425 0.000794 2.18721 8.11758 5.79266 0.001205 -0.000916 -0.002139 8.37649 7.44816 7.22238 -0.000006 -0.000342 -0.001108 2.57915 14.04714 6.68215 -0.000899 0.002386 -0.001255 2.77541 1.46958 6.27135 -0.000226 0.000741 -0.001786 6.21439 15.96582 4.16806 -0.001205 0.000916 0.002139 0.02511 0.57964 2.73834 0.000006 0.000342 0.001108 5.62619 6.55822 3.68938 0.000226 -0.000741 0.001786 5.82245 10.03626 3.27858 0.000899 -0.002386 0.001255 4.61241 11.63285 8.82241 0.000877 -0.001808 0.004573 4.55514 4.33947 8.78033 -0.002151 -0.000921 -0.001280 9.46569 12.43770 8.55094 -0.011893 0.003793 0.000170 8.44032 4.03509 8.51792 -0.010882 -0.010165 -0.000869 7.13913 13.19528 8.52862 -0.007223 -0.005131 0.006162 6.93934 2.23164 8.25564 0.000441 0.014580 0.006018 8.97344 14.81842 8.40853 0.002575 0.003954 0.002505 9.33414 1.73030 8.63123 -0.002877 -0.002059 0.014291 3.88991 9.31784 8.45168 -0.005596 -0.006812 0.000945 4.57041 6.65294 7.97247 0.000702 -0.004041 0.004389 2.29015 11.13445 8.31622 0.007950 -0.007845 -0.001421 2.48411 5.57971 8.22586 -0.002680 -0.004512 -0.001357 8.50430 13.37952 6.51389 -0.002469 -0.006912 -0.008040 8.60125 2.61157 6.49649 -0.002561 0.005225 -0.007369 4.03101 10.86413 6.57849 -0.004911 0.001605 -0.004158 4.01276 4.78330 6.46254 0.001929 -0.004018 0.003511 1.12964 8.54591 8.94847 0.005630 -0.002173 0.002497 2.56458 5.11227 22.13797 -0.003400 -0.007155 -0.003613 7.60578 10.64452 5.61567 0.003197 0.006658 -0.009405 7.31103 5.02751 5.63738 -0.003076 -0.003459 -0.009840 1.58421 14.57788 9.87553 0.004122 -0.007855 0.006123 2.40154 1.01590 9.40551 0.000174 -0.003232 0.004878 7.04873 10.39109 8.16185 0.001418 -0.001984 -0.004279 6.72232 6.04085 9.53036 0.003540 0.004509 -0.000815 0.85899 10.96232 5.98465 -0.001209 0.009122 -0.004476 0.59819 5.16655 6.20514 -0.002640 0.002037 -0.006118 2.96567 8.15683 2.56113 0.000438 -0.004584 -0.002033 3.84646 3.68833 1.18040 0.002151 0.000921 0.001280 3.78919 12.45055 1.13831 -0.000877 0.001808 -0.004573 -0.03872 3.99271 1.44281 0.010882 0.010165 0.000869 8.53774 11.64570 1.40978 0.011893 -0.003793 -0.000170 1.46226 5.79616 1.70508 -0.000441 -0.014580 -0.006018 1.26247 10.88812 1.43210 0.007223 0.005131 -0.006162 8.66929 6.29750 1.32949 0.002877 0.002059 -0.014291 9.02999 9.26498 1.55219 -0.002575 -0.003954 -0.002505 3.83119 1.37486 1.98826 -0.000702 0.004041 -0.004389 4.51169 14.76556 1.50905 0.005596 0.006812 -0.000945 5.91749 2.44809 1.73487 0.002680 0.004512 0.001357 6.11145 12.94895 1.64451 -0.007950 0.007845 0.001421 9.40218 5.41623 3.46424 0.002561 -0.005225 0.007369 9.49913 10.70388 3.44684 0.002469 0.006912 0.008040 4.38884 3.24450 3.49818 -0.001929 0.004018 -0.003511 4.37060 13.21927 3.38223 0.004911 -0.001605 0.004158 7.27196 15.53749 1.01225 -0.005630 0.002173 -0.002497 5.83702 2.91553 10.82275 0.003400 0.007155 0.003613 1.09057 3.00029 4.32335 0.003076 0.003459 0.009840 0.79582 13.43888 4.34505 -0.003197 -0.006658 0.009405 6.00006 7.01190 0.55522 -0.000174 0.003232 -0.004878 6.81739 9.50552 0.08520 -0.004122 0.007855 -0.006123 1.67929 1.98695 0.43037 -0.003540 -0.004509 0.000815 1.35288 13.69231 1.79888 -0.001418 0.001984 0.004279 7.80341 2.86125 3.75559 0.002640 -0.002037 0.006118 7.54261 13.12108 3.97607 0.001209 -0.009122 0.004476 5.43593 15.92657 7.39959 -0.000438 0.004584 0.002033 0.27802 8.31688 8.49106 -0.003685 -0.000386 -0.001387 1.25265 9.52262 8.88884 0.003777 0.003043 -0.004487 2.23009 6.02464 22.22754 -0.003533 -0.004035 -0.001723 3.53829 5.18286 22.19511 -0.008739 -0.006830 -0.004248 6.84092 10.63368 4.99003 0.003246 0.003835 -0.003635 6.72078 5.48122 4.96288 0.001493 -0.001712 0.000371 7.31496 10.60746 6.58800 0.000461 0.003437 0.002607 7.54468 5.72913 6.29765 0.004433 0.003616 0.000114 2.06468 15.45639 9.72513 -0.003696 -0.000668 0.004366 2.67374 1.10521 8.46072 0.000950 -0.003231 -0.000955 0.64591 14.81332 9.61708 -0.004510 -0.005210 0.000888 1.50342 1.41828 9.38278 -0.004823 -0.005104 -0.004540 7.86261 10.78936 8.53174 0.001940 -0.004676 0.000803 7.48094 6.43231 9.03240 0.001655 0.001531 -0.003578 6.33113 10.97821 8.51321 -0.000788 -0.002362 0.004539 5.93041 6.49871 9.14611 0.004022 0.000991 -0.004220 1.01697 10.00327 5.82837 -0.002419 -0.004786 -0.002390 0.13774 5.98992 6.51653 0.004322 0.000542 -0.000696 1.31245 11.13561 6.84502 0.002664 0.000098 0.001306 1.17188 4.92500 6.96712 0.000665 -0.005975 -0.002604 2.41904 7.49820 2.08496 0.003452 -0.002157 0.002925 3.82401 7.72592 2.75579 -0.000701 0.002442 -0.002692 8.12358 15.76652 1.46966 0.003685 0.000386 0.001387 7.14895 14.56078 1.07188 -0.003777 -0.003043 0.004487 6.17151 2.00316 10.73318 0.003533 0.004035 0.001723 4.86331 2.84494 10.76562 0.008739 0.006830 0.004248 1.68082 2.54658 4.99785 -0.001493 0.001712 -0.000371 1.56069 13.44972 4.97069 -0.003246 -0.003835 0.003635 0.85692 2.29867 3.66307 -0.004433 -0.003616 -0.000114 1.08665 13.47594 3.37272 -0.000461 -0.003437 -0.002607 5.72786 6.92259 1.50001 -0.000950 0.003231 0.000955 6.33692 8.62701 0.23560 0.003696 0.000668 -0.004366 6.89818 6.60952 0.57794 0.004823 0.005104 0.004540 7.75569 9.27008 0.34365 0.004510 0.005210 -0.000888 0.92066 1.59549 0.92833 -0.001655 -0.001531 0.003578 0.53900 13.29404 1.42899 -0.001940 0.004676 -0.000803 2.47119 1.52909 0.81461 -0.004022 -0.000991 0.004220 2.07047 13.10519 1.44752 0.000788 0.002362 -0.004539 8.26386 2.03788 3.44419 -0.004322 -0.000542 0.000696 7.38463 14.08013 4.13236 0.002419 0.004786 0.002390 7.22972 3.10280 2.99360 -0.000665 0.005975 0.002604 7.08915 12.94779 3.11571 -0.002664 -0.000098 -0.001306 5.98256 0.52960 7.87577 -0.003452 0.002157 -0.002925 4.57759 0.30188 7.20493 0.000701 -0.002442 0.002692 ----------------------------------------------------------------------------------- total drift: 0.000004 0.000018 0.000140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2998771720 eV energy without entropy= -680.2998771720 energy(sigma->0) = -680.29987717 d Force = 0.1733984E-03[ 0.136E-03, 0.211E-03] d Energy = 0.1702690E-03 0.313E-05 d Force = 0.9423492E-01[ 0.941E-01, 0.943E-01] d Ewald = 0.9423436E-01 0.555E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000170 1 .order -0.000173 -0.000211 -0.000136 (g-gl).g = 0.619E-03 g.g = 0.692E-03 gl.gl = 0.124E-02 g(Force) = 0.692E-03 g(Stress)= 0.000E+00 ortho = 0.612E-04 gamma = 0.49819 trial = 0.29124 opt step = 0.82592 (harmonic = 0.82592) maximal distance =0.00120773 next E = -680.300005 (d E = -0.00030) -------------------------------------------------------------------------------------------------------- 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 2.034 6.019 0.227 8.281 2 2.047 6.044 0.257 8.348 3 2.034 6.024 0.231 8.288 4 2.052 6.062 0.279 8.392 5 2.034 6.019 0.227 8.281 6 2.047 6.044 0.257 8.348 7 2.052 6.062 0.279 8.392 8 2.034 6.024 0.231 8.288 9 0.258 0.394 0.259 0.910 10 0.262 0.399 0.260 0.921 11 0.274 0.398 0.253 0.925 12 0.290 0.393 0.234 0.917 13 0.274 0.385 0.234 0.892 14 0.274 0.385 0.234 0.892 15 0.290 0.393 0.234 0.917 16 0.274 0.398 0.253 0.925 17 1.054 1.904 0.813 3.771 18 1.054 1.900 0.805 3.759 19 1.054 1.902 0.806 3.762 20 1.054 1.903 0.808 3.765 21 1.054 1.900 0.805 3.759 22 1.054 1.904 0.813 3.771 23 1.054 1.903 0.808 3.765 24 1.054 1.902 0.806 3.762 25 1.316 2.866 0.003 4.185 26 1.319 2.850 0.003 4.171 27 1.315 2.874 0.003 4.193 28 1.317 2.854 0.003 4.174 29 1.316 2.866 0.003 4.185 30 1.319 2.850 0.003 4.171 31 1.317 2.854 0.003 4.174 32 1.315 2.874 0.003 4.193 33 1.279 2.881 0.019 4.179 34 1.260 2.923 0.015 4.197 35 1.260 2.908 0.013 4.182 36 1.269 2.893 0.016 4.178 37 1.278 2.891 0.020 4.188 38 1.264 2.894 0.014 4.171 39 1.272 2.893 0.017 4.181 40 1.275 2.892 0.019 4.186 41 1.259 2.924 0.014 4.197 42 1.265 2.901 0.014 4.179 43 1.259 2.910 0.012 4.181 44 1.269 2.889 0.016 4.173 45 1.257 2.918 0.013 4.189 46 1.259 2.921 0.014 4.194 47 1.271 2.890 0.017 4.179 48 1.274 2.899 0.019 4.192 49 1.236 2.976 0.012 4.224 50 1.238 2.972 0.014 4.223 51 1.237 2.977 0.011 4.225 52 1.239 2.973 0.012 4.224 53 1.236 2.972 0.011 4.219 54 1.244 2.945 0.014 4.203 55 1.242 2.956 0.014 4.212 56 1.237 2.976 0.012 4.225 57 1.234 2.987 0.012 4.234 58 1.234 2.987 0.012 4.233 59 1.244 2.946 0.014 4.204 60 1.260 2.923 0.015 4.197 61 1.279 2.881 0.019 4.179 62 1.269 2.893 0.016 4.178 63 1.260 2.908 0.013 4.182 64 1.264 2.894 0.014 4.171 65 1.278 2.891 0.020 4.188 66 1.275 2.892 0.019 4.186 67 1.272 2.893 0.017 4.181 68 1.265 2.901 0.014 4.179 69 1.259 2.924 0.014 4.197 70 1.269 2.889 0.016 4.173 71 1.259 2.910 0.012 4.181 72 1.259 2.921 0.014 4.194 73 1.257 2.918 0.013 4.189 74 1.274 2.899 0.019 4.192 75 1.271 2.890 0.017 4.179 76 1.236 2.976 0.012 4.224 77 1.238 2.972 0.014 4.223 78 1.239 2.973 0.012 4.224 79 1.237 2.977 0.011 4.225 80 1.244 2.945 0.014 4.203 81 1.236 2.972 0.011 4.219 82 1.237 2.976 0.012 4.225 83 1.242 2.956 0.014 4.212 84 1.234 2.987 0.012 4.233 85 1.234 2.987 0.012 4.234 86 1.244 2.946 0.014 4.204 87 0.146 0.006 0.000 0.152 88 0.149 0.006 0.000 0.155 89 0.154 0.006 0.000 0.160 90 0.152 0.006 0.000 0.159 91 0.149 0.006 0.000 0.156 92 0.143 0.006 0.000 0.149 93 0.138 0.006 0.000 0.144 94 0.148 0.006 0.000 0.154 95 0.138 0.006 0.000 0.144 96 0.151 0.006 0.000 0.157 97 0.144 0.006 0.000 0.150 98 0.151 0.006 0.000 0.157 99 0.154 0.006 0.000 0.160 100 0.148 0.006 0.000 0.154 101 0.147 0.006 0.000 0.153 102 0.147 0.006 0.000 0.153 103 0.150 0.006 0.000 0.157 104 0.147 0.006 0.000 0.153 105 0.148 0.006 0.000 0.154 106 0.149 0.006 0.000 0.155 107 0.153 0.006 0.000 0.160 108 0.154 0.006 0.000 0.161 109 0.146 0.006 0.000 0.152 110 0.149 0.006 0.000 0.155 111 0.154 0.006 0.000 0.160 112 0.152 0.006 0.000 0.158 113 0.143 0.006 0.000 0.149 114 0.149 0.006 0.000 0.156 115 0.148 0.006 0.000 0.154 116 0.138 0.006 0.000 0.144 117 0.151 0.006 0.000 0.157 118 0.138 0.006 0.000 0.144 119 0.151 0.006 0.000 0.157 120 0.144 0.006 0.000 0.150 121 0.148 0.006 0.000 0.154 122 0.154 0.006 0.000 0.160 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.150 0.006 0.000 0.157 127 0.149 0.006 0.000 0.155 128 0.148 0.006 0.000 0.154 129 0.153 0.006 0.000 0.160 130 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 111.79 248.00 11.23 371.02 total amount of memory used by VASP MPI-rank0 315517. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 46556. kBytes fftplans : 31411. kBytes grid : 153646. kBytes one-center: 1054. kBytes wavefun : 52850. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 36712.805 User time (sec): 34239.590 System time (sec): 2473.215 Elapsed time (sec): 36822.169 Maximum memory used (kb): 539472. Average memory used (kb): N/A Minor page faults: 26911381 Major page faults: 0 Voluntary context switches: 72896