vasp.6.3.2 27Jun22 (build Oct 31 2022 01:41:03) gamma-only MD_VERSION_INFO: Compiled 2022-10-31T01:10:12-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/gam from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.05.29 08:54:41 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_001_two_2nd_0.02_D2_accurate_700_real_111_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 1.02 0.99 0.73 1.36 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Mg 13Apr2007 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 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 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 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 = 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 = 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 = 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 S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 4 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 5 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (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_001_two_2nd_0.02_D2_accurate_700 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 0.731 0.000 0.715- 53 2.93 54 2.93 109 3.12 110 3.12 35 3.22 36 3.22 39 3.44 30 3.62 29 3.62 12 4.04 11 4.04 2 0.231 0.500 0.715- 55 2.93 56 2.93 111 3.12 112 3.12 33 3.22 34 3.22 40 3.44 32 3.62 31 3.62 10 4.04 9 4.04 3 0.790 0.000 0.454- 103 2.77 104 2.77 87 2.80 88 2.80 39 3.05 43 3.21 23 3.40 24 3.40 157 3.92 4 0.290 0.500 0.454- 101 2.77 102 2.77 85 2.80 86 2.80 40 3.05 44 3.21 21 3.40 22 3.40 158 3.92 5 0.173 0.000 0.518- 91 2.79 92 2.79 107 3.01 108 3.01 41 3.06 47 3.08 48 3.08 28 3.47 27 3.47 157 3.88 7 4.27 15 4.80 16 4.80 6 0.673 0.500 0.518- 89 2.79 90 2.79 105 3.01 106 3.01 42 3.06 45 3.08 46 3.08 26 3.47 25 3.47 158 3.88 8 4.27 13 4.80 14 4.80 7 0.283 0.000 0.670- 57 2.76 58 2.76 17 3.61 18 3.61 5 4.27 8 0.783 0.500 0.670- 59 2.76 60 2.76 19 3.61 20 3.61 6 4.27 9 0.323 0.316 0.629- 112 2.62 77 2.80 65 2.82 33 2.93 121 2.95 57 3.06 154 3.15 17 3.25 164 4.02 2 4.04 10 0.323 0.684 0.629- 111 2.62 78 2.80 66 2.82 34 2.93 122 2.95 58 3.06 154 3.15 18 3.25 163 4.02 2 4.04 11 0.823 0.816 0.629- 110 2.62 79 2.80 67 2.82 35 2.93 123 2.95 59 3.06 153 3.15 19 3.25 162 4.02 1 4.04 12 0.823 0.184 0.629- 109 2.62 80 2.80 68 2.82 36 2.93 124 2.95 60 3.06 153 3.15 20 3.25 161 4.02 1 4.04 13 0.687 0.338 0.350- 105 2.79 125 2.83 148 2.88 81 2.93 38 3.09 156 3.17 25 3.36 161 3.65 6 4.80 14 0.687 0.662 0.350- 106 2.79 126 2.83 147 2.88 82 2.93 38 3.09 156 3.17 26 3.36 162 3.65 6 4.80 15 0.187 0.838 0.350- 107 2.79 127 2.83 146 2.88 83 2.93 37 3.09 155 3.17 27 3.36 163 3.65 5 4.80 16 0.187 0.162 0.350- 108 2.79 128 2.83 145 2.88 84 2.93 37 3.09 155 3.17 28 3.36 164 3.65 5 4.80 17 0.414 0.148 0.638- 57 1.46 93 1.47 65 1.50 61 1.52 9 3.25 7 3.61 18 0.414 0.852 0.638- 58 1.46 94 1.47 66 1.50 62 1.52 10 3.25 7 3.61 19 0.914 0.648 0.638- 59 1.46 95 1.47 67 1.50 63 1.52 11 3.25 8 3.61 20 0.914 0.352 0.638- 60 1.46 96 1.47 68 1.50 64 1.52 12 3.25 8 3.61 21 0.389 0.333 0.484- 77 1.44 85 1.49 101 1.50 69 1.55 4 3.40 22 0.389 0.667 0.484- 78 1.44 86 1.49 102 1.50 70 1.55 4 3.40 23 0.889 0.833 0.484- 79 1.44 87 1.49 103 1.50 71 1.55 3 3.40 24 0.889 0.167 0.484- 80 1.44 88 1.49 104 1.50 72 1.55 3 3.40 25 0.587 0.331 0.463- 89 1.47 73 1.48 105 1.49 81 1.51 165 2.68 13 3.36 6 3.47 26 0.587 0.669 0.463- 90 1.47 74 1.48 106 1.49 82 1.51 166 2.68 14 3.36 6 3.47 27 0.087 0.831 0.463- 91 1.47 75 1.48 107 1.49 83 1.51 167 2.68 15 3.36 5 3.47 28 0.087 0.169 0.463- 92 1.47 76 1.48 108 1.49 84 1.51 168 2.68 16 3.36 5 3.47 29 0.624 0.167 0.664- 109 1.46 49 1.49 53 1.49 97 1.55 169 2.66 1 3.62 30 0.624 0.833 0.664- 110 1.46 50 1.49 54 1.49 98 1.55 170 2.66 1 3.62 31 0.124 0.667 0.664- 111 1.46 51 1.49 55 1.49 99 1.55 171 2.66 2 3.62 32 0.124 0.333 0.664- 112 1.46 52 1.49 56 1.49 100 1.55 172 2.66 2 3.62 33 0.364 0.391 0.735- 9 2.93 2 3.22 34 0.364 0.609 0.735- 10 2.93 2 3.22 35 0.864 0.891 0.735- 11 2.93 1 3.22 36 0.864 0.109 0.735- 12 2.93 1 3.22 37 0.260 0.000 0.315- 15 3.09 16 3.09 38 0.760 0.500 0.315- 13 3.09 14 3.09 39 0.732 0.000 0.571- 3 3.05 1 3.44 40 0.232 0.500 0.571- 4 3.05 2 3.44 41 0.318 0.000 0.476- 5 3.06 42 0.818 0.500 0.476- 6 3.06 43 0.643 0.000 0.401- 3 3.21 44 0.143 0.500 0.401- 4 3.21 45 0.637 0.385 0.616- 169 2.59 6 3.08 46 0.637 0.615 0.616- 170 2.59 6 3.08 47 0.137 0.885 0.616- 171 2.59 5 3.08 48 0.137 0.115 0.616- 172 2.59 5 3.08 49 0.595 0.231 0.701- 29 1.49 169 2.05 50 0.595 0.769 0.701- 30 1.49 170 2.05 51 0.095 0.731 0.701- 31 1.49 171 2.05 52 0.095 0.269 0.701- 32 1.49 172 2.05 53 0.605 0.082 0.682- 29 1.49 159 2.01 1 2.93 54 0.605 0.918 0.682- 30 1.49 159 2.01 1 2.93 55 0.105 0.582 0.682- 31 1.49 160 2.01 2 2.93 56 0.105 0.418 0.682- 32 1.49 160 2.01 2 2.93 57 0.358 0.145 0.677- 17 1.46 7 2.76 9 3.06 58 0.358 0.855 0.677- 18 1.46 7 2.76 10 3.06 59 0.858 0.645 0.677- 19 1.46 8 2.76 11 3.06 60 0.858 0.355 0.677- 20 1.46 8 2.76 12 3.06 61 0.386 0.134 0.580- 17 1.52 62 0.386 0.866 0.580- 18 1.52 63 0.886 0.634 0.580- 19 1.52 64 0.886 0.366 0.580- 20 1.52 65 0.447 0.232 0.639- 17 1.50 169 2.01 9 2.82 66 0.447 0.768 0.639- 18 1.50 170 2.01 10 2.82 67 0.947 0.732 0.639- 19 1.50 171 2.01 11 2.82 68 0.947 0.268 0.639- 20 1.50 172 2.01 12 2.82 69 0.411 0.261 0.445- 21 1.55 165 2.02 70 0.411 0.739 0.445- 22 1.55 166 2.02 71 0.911 0.761 0.445- 23 1.55 167 2.02 72 0.911 0.239 0.445- 24 1.55 168 2.02 73 0.557 0.279 0.508- 25 1.48 165 2.07 74 0.557 0.721 0.508- 26 1.48 166 2.07 75 0.057 0.779 0.508- 27 1.48 167 2.07 76 0.057 0.221 0.508- 28 1.48 168 2.07 77 0.414 0.320 0.539- 21 1.44 9 2.80 78 0.414 0.680 0.539- 22 1.44 10 2.80 79 0.914 0.820 0.539- 23 1.44 11 2.80 80 0.914 0.180 0.539- 24 1.44 12 2.80 81 0.563 0.291 0.409- 25 1.51 165 2.19 13 2.93 82 0.563 0.709 0.409- 26 1.51 166 2.19 14 2.93 83 0.063 0.791 0.409- 27 1.51 167 2.19 15 2.93 84 0.063 0.209 0.409- 28 1.51 168 2.19 16 2.93 85 0.412 0.412 0.458- 21 1.49 158 2.06 4 2.80 86 0.412 0.588 0.458- 22 1.49 158 2.06 4 2.80 87 0.912 0.912 0.458- 23 1.49 157 2.06 3 2.80 88 0.912 0.088 0.458- 24 1.49 157 2.06 3 2.80 89 0.566 0.418 0.466- 25 1.47 158 2.04 6 2.79 90 0.566 0.582 0.466- 26 1.47 158 2.04 6 2.79 91 0.066 0.918 0.466- 27 1.47 157 2.04 5 2.79 92 0.066 0.082 0.466- 28 1.47 157 2.04 5 2.79 93 0.465 0.084 0.649- 17 1.47 159 1.98 94 0.465 0.916 0.649- 18 1.47 159 1.98 95 0.965 0.584 0.649- 19 1.47 160 1.98 96 0.965 0.416 0.649- 20 1.47 160 1.98 97 0.591 0.186 0.607- 29 1.55 169 2.13 98 0.591 0.814 0.607- 30 1.55 170 2.13 99 0.091 0.686 0.607- 31 1.55 171 2.13 100 0.091 0.314 0.607- 32 1.55 172 2.13 101 0.314 0.334 0.481- 21 1.50 164 2.05 4 2.77 102 0.314 0.666 0.481- 22 1.50 163 2.05 4 2.77 103 0.814 0.834 0.481- 23 1.50 162 2.05 3 2.77 104 0.814 0.166 0.481- 24 1.50 161 2.05 3 2.77 105 0.662 0.331 0.464- 25 1.49 161 2.03 13 2.79 6 3.01 106 0.662 0.669 0.464- 26 1.49 162 2.03 14 2.79 6 3.01 107 0.162 0.831 0.464- 27 1.49 163 2.03 15 2.79 5 3.01 108 0.162 0.169 0.464- 28 1.49 164 2.03 16 2.79 5 3.01 109 0.698 0.171 0.660- 29 1.46 12 2.62 1 3.12 110 0.698 0.829 0.660- 30 1.46 11 2.62 1 3.12 111 0.198 0.671 0.660- 31 1.46 10 2.62 2 3.12 112 0.198 0.329 0.660- 32 1.46 9 2.62 2 3.12 113 0.412 0.000 0.380- 173 0.98 177 1.01 114 0.912 0.500 0.380- 174 0.98 178 1.01 115 0.574 0.000 0.573- 179 0.97 175 0.98 159 2.03 116 0.074 0.500 0.573- 180 0.97 176 0.98 160 2.03 117 0.986 0.000 0.553- 185 0.97 181 1.00 157 2.04 118 0.486 0.500 0.553- 186 0.97 182 1.00 158 2.04 119 0.996 0.000 0.379- 187 0.97 183 0.99 157 2.14 120 0.496 0.500 0.379- 188 0.97 184 0.99 158 2.14 121 0.263 0.189 0.555- 189 0.99 197 1.01 164 2.03 9 2.95 122 0.263 0.811 0.555- 190 0.99 198 1.01 163 2.03 10 2.95 123 0.763 0.689 0.555- 191 0.99 199 1.01 162 2.03 11 2.95 124 0.763 0.311 0.555- 192 0.99 200 1.01 161 2.03 12 2.95 125 0.712 0.182 0.401- 193 0.97 201 0.99 161 2.33 13 2.83 126 0.712 0.818 0.401- 194 0.97 202 0.99 162 2.33 14 2.83 127 0.212 0.682 0.401- 195 0.97 203 0.99 163 2.33 15 2.83 128 0.212 0.318 0.401- 196 0.97 204 0.99 164 2.33 16 2.83 129 0.428 0.342 0.336- 213 0.98 205 0.98 130 0.428 0.658 0.336- 214 0.98 206 0.98 131 0.928 0.842 0.336- 215 0.98 207 0.98 132 0.928 0.158 0.336- 216 0.98 208 0.98 133 0.496 0.387 0.680- 217 0.97 209 1.03 169 2.00 134 0.496 0.613 0.680- 218 0.97 210 1.03 170 2.00 135 0.996 0.887 0.680- 219 0.97 211 1.03 171 2.00 136 0.996 0.113 0.680- 220 0.97 212 1.03 172 2.00 137 0.493 0.124 0.520- 229 0.99 221 1.03 165 2.00 138 0.493 0.876 0.520- 230 0.99 222 1.03 166 2.00 139 0.993 0.624 0.520- 231 0.99 223 1.03 167 2.00 140 0.993 0.376 0.520- 232 0.99 224 1.03 168 2.00 141 0.509 0.116 0.396- 225 0.99 233 1.00 165 2.02 142 0.509 0.884 0.396- 226 0.99 234 1.00 166 2.02 143 0.009 0.616 0.396- 227 0.99 235 1.00 167 2.02 144 0.009 0.384 0.396- 228 0.99 236 1.00 168 2.02 145 0.294 0.175 0.430- 245 0.99 237 1.00 164 2.12 16 2.88 146 0.294 0.825 0.430- 246 0.99 238 1.00 163 2.12 15 2.88 147 0.794 0.675 0.430- 247 0.99 239 1.00 162 2.12 14 2.88 148 0.794 0.325 0.430- 248 0.99 240 1.00 161 2.12 13 2.88 149 0.675 0.165 0.522- 241 0.99 249 1.01 161 2.02 150 0.675 0.835 0.522- 242 0.99 250 1.01 162 2.02 151 0.175 0.665 0.522- 243 0.99 251 1.01 163 2.02 152 0.175 0.335 0.522- 244 0.99 252 1.01 164 2.02 153 0.878 0.000 0.618- 253 0.98 257 0.99 11 3.15 12 3.15 154 0.378 0.500 0.618- 254 0.98 258 0.99 9 3.15 10 3.15 155 0.110 0.000 0.311- 259 0.97 255 1.01 15 3.17 16 3.17 156 0.610 0.500 0.311- 260 0.97 256 1.01 13 3.17 14 3.17 157 0.987 0.000 0.468- 117 2.04 92 2.04 91 2.04 88 2.06 87 2.06 119 2.14 5 3.88 3 3.92 158 0.487 0.500 0.468- 118 2.04 90 2.04 89 2.04 86 2.06 85 2.06 120 2.14 6 3.88 4 3.92 159 0.538 0.000 0.652- 93 1.98 94 1.98 53 2.01 54 2.01 115 2.03 160 0.038 0.500 0.652- 95 1.98 96 1.98 55 2.01 56 2.01 116 2.03 161 0.736 0.250 0.484- 149 2.02 105 2.03 124 2.03 104 2.05 148 2.12 125 2.33 13 3.65 12 4.02 162 0.736 0.750 0.484- 150 2.02 106 2.03 123 2.03 103 2.05 147 2.12 126 2.33 14 3.65 11 4.02 163 0.236 0.750 0.484- 151 2.02 107 2.03 122 2.03 102 2.05 146 2.12 127 2.33 15 3.65 10 4.02 164 0.236 0.250 0.484- 152 2.02 108 2.03 121 2.03 101 2.05 145 2.12 128 2.33 16 3.65 9 4.02 165 0.501 0.203 0.456- 137 2.00 141 2.02 69 2.02 73 2.07 81 2.19 25 2.68 166 0.501 0.797 0.456- 138 2.00 142 2.02 70 2.02 74 2.07 82 2.19 26 2.68 167 0.001 0.703 0.456- 139 2.00 143 2.02 71 2.02 75 2.07 83 2.19 27 2.68 168 0.001 0.297 0.456- 140 2.00 144 2.02 72 2.02 76 2.07 84 2.19 28 2.68 169 0.538 0.289 0.642- 133 2.00 65 2.01 49 2.05 97 2.13 45 2.59 29 2.66 170 0.538 0.711 0.642- 134 2.00 66 2.01 50 2.05 98 2.13 46 2.59 30 2.66 171 0.038 0.789 0.642- 135 2.00 67 2.01 51 2.05 99 2.13 47 2.59 31 2.66 172 0.038 0.211 0.642- 136 2.00 68 2.01 52 2.05 100 2.13 48 2.59 32 2.66 173 0.380 0.000 0.349- 113 0.98 174 0.880 0.500 0.349- 114 0.98 175 0.622 0.000 0.565- 115 0.98 176 0.122 0.500 0.565- 116 0.98 177 0.382 0.000 0.414- 113 1.01 178 0.882 0.500 0.414- 114 1.01 179 0.548 0.000 0.538- 115 0.97 180 0.048 0.500 0.538- 116 0.97 181 0.946 0.000 0.578- 117 1.00 182 0.446 0.500 0.578- 118 1.00 183 0.038 0.000 0.357- 119 0.99 184 0.538 0.500 0.357- 120 0.99 185 0.026 0.000 0.577- 117 0.97 186 0.526 0.500 0.577- 118 0.97 187 0.958 0.000 0.354- 119 0.97 188 0.458 0.500 0.354- 120 0.97 189 0.227 0.170 0.580- 121 0.99 190 0.227 0.830 0.580- 122 0.99 191 0.727 0.670 0.580- 123 0.99 192 0.727 0.330 0.580- 124 0.99 193 0.757 0.164 0.390- 125 0.97 194 0.757 0.836 0.390- 126 0.97 195 0.257 0.664 0.390- 127 0.97 196 0.257 0.336 0.390- 128 0.97 197 0.308 0.164 0.565- 121 1.01 198 0.308 0.836 0.565- 122 1.01 199 0.808 0.664 0.565- 123 1.01 200 0.808 0.336 0.565- 124 1.01 201 0.685 0.130 0.402- 125 0.99 202 0.685 0.870 0.402- 126 0.99 203 0.185 0.630 0.402- 127 0.99 204 0.185 0.370 0.402- 128 0.99 205 0.415 0.311 0.370- 129 0.98 206 0.415 0.689 0.370- 130 0.98 207 0.915 0.811 0.370- 131 0.98 208 0.915 0.189 0.370- 132 0.98 209 0.450 0.385 0.701- 133 1.03 210 0.450 0.615 0.701- 134 1.03 211 0.950 0.885 0.701- 135 1.03 212 0.950 0.115 0.701- 136 1.03 213 0.473 0.360 0.346- 129 0.98 214 0.473 0.640 0.346- 130 0.98 215 0.973 0.860 0.346- 131 0.98 216 0.973 0.140 0.346- 132 0.98 217 0.527 0.419 0.703- 133 0.97 218 0.527 0.581 0.703- 134 0.97 219 0.027 0.919 0.703- 135 0.97 220 0.027 0.081 0.703- 136 0.97 221 0.447 0.124 0.541- 137 1.03 222 0.447 0.876 0.541- 138 1.03 223 0.947 0.624 0.541- 139 1.03 224 0.947 0.376 0.541- 140 1.03 225 0.551 0.082 0.395- 141 0.99 226 0.551 0.918 0.395- 142 0.99 227 0.051 0.582 0.395- 143 0.99 228 0.051 0.418 0.395- 144 0.99 229 0.525 0.137 0.550- 137 0.99 230 0.525 0.863 0.550- 138 0.99 231 0.025 0.637 0.550- 139 0.99 232 0.025 0.363 0.550- 140 0.99 233 0.471 0.076 0.387- 141 1.00 234 0.471 0.924 0.387- 142 1.00 235 0.971 0.576 0.387- 143 1.00 236 0.971 0.424 0.387- 144 1.00 237 0.299 0.117 0.444- 145 1.00 238 0.299 0.883 0.444- 146 1.00 239 0.799 0.617 0.444- 147 1.00 240 0.799 0.383 0.444- 148 1.00 241 0.697 0.115 0.537- 149 0.99 242 0.697 0.885 0.537- 150 0.99 243 0.197 0.615 0.537- 151 0.99 244 0.197 0.385 0.537- 152 0.99 245 0.341 0.199 0.431- 145 0.99 246 0.341 0.801 0.431- 146 0.99 247 0.841 0.699 0.431- 147 0.99 248 0.841 0.301 0.431- 148 0.99 249 0.643 0.181 0.553- 149 1.01 250 0.643 0.819 0.553- 150 1.01 251 0.143 0.681 0.553- 151 1.01 252 0.143 0.319 0.553- 152 1.01 253 0.831 0.000 0.606- 153 0.98 254 0.331 0.500 0.606- 154 0.98 255 0.161 0.000 0.310- 155 1.01 256 0.661 0.500 0.310- 156 1.01 257 0.879 0.000 0.659- 153 0.99 258 0.379 0.500 0.659- 154 0.99 259 0.096 0.000 0.272- 155 0.97 260 0.596 0.500 0.272- 156 0.97 LATTYP: Found a simple orthorhombic cell. ALAT = 16.0556000000 B/A-ratio = 1.2381412093 C/A-ratio = 1.4948055507 Lattice vectors: A1 = ( 0.0000000000, -16.0556000000, 0.0000000000) A2 = ( 19.8791000000, 0.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 16.0556000000 B/A-ratio = 1.2381412093 C/A-ratio = 1.4948055507 Lattice vectors: A1 = ( -9.9395500000, -8.0278000000, 0.0000000000) A2 = ( 9.9395500000, -8.0278000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a base centered orthorhombic cell. ALAT = 16.0556000000 B/A-ratio = 1.2381412093 C/A-ratio = 1.4948055507 Lattice vectors: A1 = ( -9.9395500000, -8.0278000000, 0.0000000000) A2 = ( 9.9395500000, -8.0278000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 24.0000000000) 2 primitive cells build up your supercell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 2 operations are pure point group operations), and found 2 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3830.0505 direct lattice vectors reciprocal lattice vectors -9.939550000 -8.027800000 0.000000000 -0.050304088 -0.062283565 0.000000000 9.939550000 -8.027800000 0.000000000 0.050304088 -0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 12.776549888 12.776549888 24.000000000 0.080060875 0.080060875 0.041666667 position of ions in fractional coordinates (direct lattice) 0.269385360 0.730614640 0.714780880 0.209546100 0.790453900 0.453957520 0.827428720 0.172571280 0.518140110 0.716551500 0.283448500 0.670396190 0.360231930 0.006981650 0.628886220 0.993018350 0.639768070 0.628886220 0.975168250 0.349252550 0.350322790 0.650747450 0.024831750 0.350322790 0.437437620 0.265644340 0.638243570 0.734355660 0.562562380 0.638243570 0.278006960 0.055996800 0.483728170 0.944003200 0.721993040 0.483728170 0.082521430 0.255789210 0.462597800 0.744210790 0.917478570 0.462597800 0.208675720 0.457555720 0.664089370 0.542444280 0.791324280 0.664089370 0.245260220 0.973719720 0.735256090 0.026280280 0.754739780 0.735256090 0.740334680 0.259665320 0.315270870 0.267884730 0.732115270 0.571413710 0.681773950 0.318226050 0.476289530 0.357469860 0.642530140 0.400732540 0.977714800 0.252484100 0.616491290 0.747515900 0.022285200 0.616491290 0.174641470 0.363761750 0.701486200 0.636238250 0.825358530 0.701486200 0.313544450 0.522936070 0.682453310 0.477063930 0.686455550 0.682453310 0.497072880 0.212442820 0.677390130 0.787557180 0.502927120 0.677390130 0.480249280 0.252207840 0.579949480 0.747792160 0.519750720 0.579949480 0.320599060 0.215285040 0.639143680 0.784714960 0.679400940 0.639143680 0.327484770 0.150425910 0.445209510 0.849574090 0.672515230 0.445209510 0.163925470 0.278556250 0.507542170 0.721443750 0.836074530 0.507542170 0.266200110 0.094265910 0.539381520 0.905734090 0.733799890 0.539381520 0.145463780 0.271734860 0.408998590 0.728265140 0.854536220 0.408998590 0.175817950 0.999932770 0.457926870 0.000067230 0.824182050 0.457926870 0.015948970 0.147322070 0.466433940 0.852677930 0.984051030 0.466433940 0.450217370 0.380897010 0.649259300 0.619102990 0.549782630 0.649259300 0.222620630 0.405441890 0.607106250 0.594558110 0.777379370 0.607106250 0.352038680 0.979067340 0.480883740 0.020932660 0.647961320 0.480883740 0.006891790 0.330388930 0.464417070 0.669611070 0.993108210 0.464417070 0.131269620 0.526358960 0.659560270 0.473641040 0.868730380 0.659560270 0.587583070 0.412416930 0.379662940 0.426292060 0.573707940 0.572963310 0.014020530 0.985979470 0.553161140 0.003734350 0.996265650 0.379488180 0.547408050 0.073615870 0.555045420 0.926384130 0.452591950 0.555045420 0.106081970 0.530076930 0.400964840 0.469923070 0.893918030 0.400964840 0.230392090 0.086515550 0.335878910 0.913484450 0.769607910 0.335878910 0.117213040 0.109539800 0.680440770 0.890460200 0.882786960 0.680440770 0.383059020 0.368462920 0.519958570 0.631537080 0.616940980 0.519958570 0.375344590 0.393538850 0.395727690 0.606461150 0.624655410 0.395727690 0.530194490 0.119022450 0.430450910 0.880977550 0.469805510 0.430450910 0.159494550 0.509594610 0.522161440 0.490405390 0.840505450 0.522161440 0.121735250 0.878264750 0.617858100 0.890078920 0.109921080 0.310640390 0.013144260 0.986855740 0.468288340 0.462462120 0.537537880 0.652280110 0.014751720 0.486194240 0.484399690 0.513805760 0.985248280 0.484399690 0.296336730 0.297756030 0.455727430 0.702243970 0.703663270 0.455727430 0.173819730 0.248981590 0.641893900 0.751018410 0.826180270 0.641893900 0.619703400 0.380296600 0.348561530 0.377662700 0.622337300 0.565415080 0.617664850 0.382335150 0.413609540 0.451638890 0.548361110 0.538229820 0.054222830 0.945777170 0.578453610 0.961899610 0.038100390 0.357381780 0.974418010 0.025581990 0.577035890 0.042123280 0.957876720 0.354379300 0.603378780 0.056960300 0.580341100 0.943039700 0.396621220 0.580341100 0.078760580 0.592624360 0.389889520 0.407375640 0.921239420 0.389889520 0.528575000 0.143950320 0.565272160 0.856049680 0.471425000 0.565272160 0.185102940 0.554544660 0.401806160 0.445455340 0.814897060 0.401806160 0.273278270 0.103961570 0.369731600 0.896038430 0.726721730 0.369731600 0.164153080 0.065115120 0.701044420 0.934884880 0.835846920 0.701044420 0.166987330 0.113720050 0.345715400 0.886279950 0.833012670 0.345715400 0.053845610 0.107312230 0.703053520 0.892687770 0.946154390 0.703053520 0.428493680 0.323124920 0.540617600 0.676875080 0.571506320 0.540617600 0.367491070 0.468823830 0.394917370 0.531176170 0.632508930 0.394917370 0.337991540 0.388898540 0.549700960 0.611101460 0.662008460 0.549700960 0.452548520 0.395249340 0.387423930 0.604750660 0.547451480 0.387423930 0.584123960 0.182857060 0.443662460 0.817142940 0.415876040 0.443662460 0.188416530 0.582331070 0.536760240 0.417668930 0.811583470 0.536760240 0.460407590 0.141443690 0.431363500 0.858556310 0.539592410 0.431363500 0.176171180 0.461490900 0.552879080 0.538509100 0.823828820 0.552879080 0.168938960 0.831061040 0.605749990 0.839037520 0.160962480 0.309818600 0.121067920 0.878932080 0.659062130 0.903919610 0.096080390 0.271760630 ion indices of the primitive-cell ions primitive index ion index 1 1 2 3 3 5 4 7 5 11 6 12 7 13 8 14 9 17 10 18 11 23 12 24 13 25 14 26 15 29 16 30 17 35 18 36 19 37 20 39 21 41 22 43 23 45 24 46 25 49 26 50 27 53 28 54 29 59 30 60 31 61 32 62 33 67 34 68 35 71 36 72 37 73 38 74 39 79 40 80 41 81 42 82 43 87 44 88 45 91 46 92 47 93 48 94 49 97 50 98 51 103 52 104 53 105 54 106 55 109 56 110 57 113 58 115 59 117 60 119 61 123 62 124 63 125 64 126 65 131 66 132 67 135 68 136 69 137 70 138 71 141 72 142 73 147 74 148 75 149 76 150 77 153 78 155 79 157 80 159 81 161 82 162 83 165 84 166 85 169 86 170 87 173 88 175 89 177 90 179 91 181 92 183 93 185 94 187 95 191 96 192 97 193 98 194 99 199 100 200 101 201 102 202 103 207 104 208 105 211 106 212 107 215 108 216 109 219 110 220 111 221 112 222 113 225 114 226 115 229 116 230 117 233 118 234 119 239 120 240 121 241 122 242 123 247 124 248 125 249 126 250 127 253 128 255 129 257 130 259 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050304088 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.050304088 0.062283565 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 704 number of dos NEDOS = 301 number of ions NIONS = 260 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 6735 max aug-charges IRDMAX= 32352 dimension x,y,z NGX = 180 NGY = 140 NGZ = 210 dimension x,y,z NGXF= 360 NGYF= 280 NGZF= 420 support grid NGXF= 360 NGYF= 280 NGZF= 420 ions per type = 16 16 16 108 16 88 NGX,Y,Z is equivalent to a cutoff of 15.05, 14.50, 14.55 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.11, 28.99, 29.09 a.u. SYSTEM = kainite_001_two_2nd_0.02_D2_accurate_700 POSCAR = kainite_001_two_2nd_0.02_D2_accurate_700 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. 42.88 34.64 51.77*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= -0.903E-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 32.07 35.45 16.00 24.30 1.00 Ionic Valenz ZVAL = 9.00 6.00 7.00 6.00 2.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.02 0.99 0.73 1.36 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 1120.0000 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 = 0.36E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 29.46 198.82 Fermi-wavevector in a.u.,A,eV,Ry = 0.862454 1.629802 10.120382 0.743827 Thomas-Fermi vector in A = 1.980259 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 144 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 : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.73061464 0.00000000 0.71478088 0.23061464 0.50000000 0.71478088 0.79045390 0.00000000 0.45395752 0.29045390 0.50000000 0.45395752 0.17257128 0.00000000 0.51814011 0.67257128 0.50000000 0.51814011 0.28344850 0.00000000 0.67039619 0.78344850 0.50000000 0.67039619 0.32337486 0.31639321 0.62888622 0.32337486 0.68360679 0.62888622 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1.82032645 16.33057848 9.79447133 1.99473217 12.47900568 9.79447133 14.06086783 12.47900568 19.73402133 10.02253217 12.47900568 19.73402133 6.03306783 12.47900568 10.12039276 1.85535752 9.49746456 10.12039276 14.20024248 9.49746456 0.18084276 9.88315752 9.49746456 0.18084276 6.17244248 9.49746456 5.85268495 2.81601625 10.33082184 5.85268495 13.23958375 10.33082184 15.79223495 10.84381625 10.33082184 15.79223495 5.21178375 10.33082184 13.41938705 2.65648604 12.53187456 13.41938705 13.39911396 12.53187456 3.47983705 10.68428604 12.53187456 3.47983705 5.37131396 12.53187456 17.45911279 0.00000000 14.82859440 7.51956279 8.02780000 14.82859440 2.18513214 0.00000000 7.45536936 12.12468214 8.02780000 7.45536936 19.61780394 0.00000000 11.23892016 9.67825394 8.02780000 11.23892016 10.68576927 0.00000000 15.65472264 0.74621927 8.02780000 15.65472264 14.62547650 4.00630602 11.62559256 14.62547650 12.04929398 11.62559256 4.68592650 12.03410602 11.62559256 4.68592650 4.02149398 11.62559256 9.95365720 3.25854214 10.93745832 9.95365720 12.79705786 10.93745832 0.01410720 11.28634214 10.93745832 0.01410720 4.76925786 10.93745832 10.68662507 4.63363556 15.40545360 10.68662507 11.42196444 15.40545360 0.74707507 12.66143556 15.40545360 0.74707507 3.39416444 15.40545360 7.55995414 0.00000000 8.36547672 17.49950414 8.02780000 8.36547672 12.37150542 0.00000000 13.56996192 2.43195542 8.02780000 13.56996192 7.60047868 0.00000000 9.92662896 17.54002868 8.02780000 9.92662896 10.90092534 0.00000000 12.91751568 0.96137534 8.02780000 12.91751568 18.80119894 0.00000000 13.88288664 8.86164914 8.02780000 13.88288664 0.75740146 0.00000000 8.57716272 10.69695146 8.02780000 8.57716272 0.50854694 0.00000000 13.84886136 10.44809694 8.02780000 13.84886136 19.04172710 0.00000000 8.50510320 9.10217710 8.02780000 8.50510320 4.50839620 2.72672993 13.92818640 4.50839620 13.32887007 13.92818640 14.44794620 10.75452993 13.92818640 14.44794620 5.30107007 13.92818640 15.04712473 2.63805598 9.35734848 15.04712473 13.41754402 9.35734848 5.10757473 10.66585598 9.35734848 5.10757473 5.38974402 9.35734848 6.11655376 2.62890124 13.56653184 6.11655376 13.42669876 13.56653184 16.05610376 10.65670124 13.56653184 16.05610376 5.39889876 13.56653184 13.61163445 2.09005700 9.64334784 13.61163445 13.96554300 9.64334784 3.67208445 10.11785700 9.64334784 3.67208445 5.93774300 9.64334784 8.25661819 4.99939401 8.87355840 8.25661819 11.05620599 8.87355840 18.19616819 13.02719401 8.87355840 18.19616819 3.02840599 8.87355840 8.95515724 6.18728074 16.82506608 8.95515724 9.86831926 16.82506608 18.89470724 14.21508074 16.82506608 18.89470724 1.84051926 16.82506608 9.41009721 5.77433729 8.29716960 9.41009721 10.28126271 8.29716960 19.34964721 13.80213729 8.29716960 19.34964721 2.25346271 8.29716960 10.47098414 6.73405709 16.87328448 10.47098414 9.32154291 16.87328448 0.53143414 14.76185709 16.87328448 0.53143414 1.29374291 16.87328448 8.89223194 1.99395620 12.97482240 8.89223194 14.06164380 12.97482240 18.83178194 10.02175620 12.97482240 18.83178194 6.03384380 12.97482240 10.94675203 1.31403125 9.47801688 10.94675203 14.74156875 9.47801688 1.00720203 9.34183125 9.47801688 1.00720203 6.71376875 9.47801688 10.44554267 2.19247182 13.19282304 10.44554267 13.86312818 13.19282304 0.50599267 10.22027182 13.19282304 0.50599267 5.83532818 13.19282304 9.37002194 1.22184834 9.29817432 9.37002194 14.83375166 9.29817432 19.30957194 9.24964834 9.29817432 19.30957194 6.80595166 9.29817432 5.95113758 1.87062977 10.64789904 5.95113758 14.18497023 10.64789904 15.89068758 9.89842977 10.64789904 15.89068758 6.15717023 10.64789904 13.85488327 1.84039242 12.88224576 13.85488327 14.21520758 12.88224576 3.91533327 9.86819242 12.88224576 3.91533327 6.18740758 12.88224576 6.76919237 3.19625829 10.35272400 6.76919237 12.85934171 10.35272400 16.70874237 11.22405829 10.35272400 16.70874237 4.83154171 10.35272400 12.77549962 2.90877635 13.26909792 12.77549962 13.14682365 13.26909792 2.83594962 10.93657635 13.26909792 2.83594962 5.11902365 13.26909792 16.52074552 0.00000000 14.53799976 6.58119552 8.02780000 14.53799976 3.19978924 0.00000000 7.43564640 13.13933924 8.02780000 7.43564640 17.47237871 0.00000000 15.81749112 7.53282871 8.02780000 15.81749112 1.90999168 0.00000000 6.52225512 11.84954168 8.02780000 6.52225512 -------------------------------------------------------------------------------------------------------- use serial FFT for orbitals x direction half grid k-point 1 : 0.0000 0.0000 0.0000 plane waves: 161080 maximum and minimum number of plane-waves per node : 161080 161080 maximum number of plane-waves: 161080 maximum index in each direction: IXMAX= 42 IYMAX= 34 IZMAX= 51 IXMIN= 0 IYMIN= -34 IZMIN= -51 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 180 NGY is ok and might be reduce to 140 NGZ is ok and might be reduce to 210 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 560193. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 67217. kBytes fftplans : 68118. kBytes grid : 336752. kBytes one-center: 1054. kBytes wavefun : 57052. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 85 NGY = 69 NGZ =103 (NGX =360 NGY =280 NGZ =420) gives a total of 604095 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 1120.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 6504 Maximum index for augmentation-charges 2103 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.090 Maximum number of real-space cells 3x 3x 2 Maximum number of reciprocal cells 3x 2x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.1464638E+05 (-0.6084944E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -278041.90267818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.42975149 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.08289115 eigenvalues EBANDS = -796.52896853 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 14646.38419564 eV energy without entropy = 14646.46708679 energy(sigma->0) = 14646.42564121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1370533E+05 (-0.1323535E+05) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -278041.90267818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.42975149 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14501.94100218 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 941.05505315 eV energy without entropy = 941.05505315 energy(sigma->0) = 941.05505315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2357309E+04 (-0.2348820E+04) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -278041.90267818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.42975149 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16859.24986127 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1416.25380595 eV energy without entropy = -1416.25380595 energy(sigma->0) = -1416.25380595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8430746E+02 (-0.8402977E+02) number of electron 1120.0000000 magnetization augmentation part 1120.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -278041.90267818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.42975149 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16943.55732322 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1500.56126790 eV energy without entropy = -1500.56126790 energy(sigma->0) = -1500.56126790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3203778E+01 (-0.3200356E+01) number of electron 1119.9999999 magnetization augmentation part 85.6258628 magnetization Broyden mixing: rms(total) = 0.17926E+02 rms(broyden)= 0.17926E+02 rms(prec ) = 0.18137E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -278041.90267818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3550.42975149 PAW double counting = 56848.59169773 -56083.88210611 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -16946.76110106 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1503.76504573 eV energy without entropy = -1503.76504573 energy(sigma->0) = -1503.76504573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1600792E+03 (-0.7224425E+02) number of electron 1119.9999998 magnetization augmentation part 70.2183724 magnetization Broyden mixing: rms(total) = 0.10833E+02 rms(broyden)= 0.10833E+02 rms(prec ) = 0.10854E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6699 1.6699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -279918.47470770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3672.68396366 PAW double counting = 82352.90295345 -81635.62842057 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14984.92900341 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1343.68582417 eV energy without entropy = -1343.68582417 energy(sigma->0) = -1343.68582417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1616354E+01 (-0.4465644E+01) number of electron 1119.9999998 magnetization augmentation part 69.7776745 magnetization Broyden mixing: rms(total) = 0.15738E+01 rms(broyden)= 0.15738E+01 rms(prec ) = 0.16033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 1.1076 1.6746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -280426.55406354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3698.48120527 PAW double counting = 120595.98716966 -119881.74382633 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14497.99934518 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1342.06946973 eV energy without entropy = -1342.06946973 energy(sigma->0) = -1342.06946973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5271574E+00 (-0.2617773E+00) number of electron 1119.9999998 magnetization augmentation part 69.9153656 magnetization Broyden mixing: rms(total) = 0.58797E+00 rms(broyden)= 0.58797E+00 rms(prec ) = 0.61821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 1.0435 1.6527 1.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -280553.14137214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3701.81183000 PAW double counting = 125527.27269141 -124814.41202397 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14372.83282802 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.54231233 eV energy without entropy = -1341.54231233 energy(sigma->0) = -1341.54231233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2498499E+00 (-0.6231309E-01) number of electron 1119.9999998 magnetization augmentation part 69.8404907 magnetization Broyden mixing: rms(total) = 0.16819E+00 rms(broyden)= 0.16819E+00 rms(prec ) = 0.19689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 2.2563 1.7257 1.0533 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -280752.87491355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3708.33569817 PAW double counting = 127895.75423619 -127183.31996301 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14178.94691062 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.29246243 eV energy without entropy = -1341.29246243 energy(sigma->0) = -1341.29246243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5582057E-01 (-0.1974759E-01) number of electron 1119.9999998 magnetization augmentation part 69.8134378 magnetization Broyden mixing: rms(total) = 0.94591E-01 rms(broyden)= 0.94589E-01 rms(prec ) = 0.11824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.2240 2.0451 1.3389 1.0891 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -280841.83563804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3710.18042990 PAW double counting = 128350.88070553 -127638.31426513 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14091.90726451 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.23664186 eV energy without entropy = -1341.23664186 energy(sigma->0) = -1341.23664186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2510944E-01 (-0.5927372E-02) number of electron 1119.9999998 magnetization augmentation part 69.8205911 magnetization Broyden mixing: rms(total) = 0.44199E-01 rms(broyden)= 0.44198E-01 rms(prec ) = 0.67616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5434 2.5180 2.1825 1.5407 1.0384 0.9904 0.9904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -280905.81737193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3710.73322238 PAW double counting = 128353.66651746 -127640.86814181 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -14028.68514894 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.21153242 eV energy without entropy = -1341.21153242 energy(sigma->0) = -1341.21153242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1093147E-01 (-0.2409488E-02) number of electron 1119.9999998 magnetization augmentation part 69.8119302 magnetization Broyden mixing: rms(total) = 0.24454E-01 rms(broyden)= 0.24454E-01 rms(prec ) = 0.43552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5624 2.7826 2.4222 1.6186 1.1225 0.9516 1.0196 1.0196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -280960.30445505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.17534934 PAW double counting = 128378.66421368 -127665.74100370 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13974.75409562 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.20060095 eV energy without entropy = -1341.20060095 energy(sigma->0) = -1341.20060095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2250462E-02 (-0.1721779E-02) number of electron 1119.9999998 magnetization augmentation part 69.8123678 magnetization Broyden mixing: rms(total) = 0.17027E-01 rms(broyden)= 0.17026E-01 rms(prec ) = 0.28513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6535 3.3356 2.5455 1.8460 1.4367 0.8901 1.0609 1.0567 1.0567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281009.49927955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.33661828 PAW double counting = 128335.87625250 -127622.85233397 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13925.82349908 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.20285141 eV energy without entropy = -1341.20285141 energy(sigma->0) = -1341.20285141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1137480E-01 (-0.1377481E-02) number of electron 1119.9999998 magnetization augmentation part 69.8098394 magnetization Broyden mixing: rms(total) = 0.89178E-02 rms(broyden)= 0.89173E-02 rms(prec ) = 0.14641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 4.3911 2.5635 2.0378 1.6074 1.0363 1.0363 1.0573 1.0012 0.8728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281056.42775091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.45378825 PAW double counting = 128307.24352079 -127594.20632349 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13879.03685126 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.21422621 eV energy without entropy = -1341.21422621 energy(sigma->0) = -1341.21422621 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8920984E-02 (-0.8065313E-03) number of electron 1119.9999998 magnetization augmentation part 69.8100674 magnetization Broyden mixing: rms(total) = 0.96883E-02 rms(broyden)= 0.96880E-02 rms(prec ) = 0.11931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6532 4.6600 2.5710 1.9547 1.6397 1.0311 1.0311 1.1363 1.0282 0.7401 0.7401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281080.31553053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49699061 PAW double counting = 128284.49147405 -127571.46122063 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13855.19425110 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.22314720 eV energy without entropy = -1341.22314720 energy(sigma->0) = -1341.22314720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2902546E-02 (-0.9683099E-04) number of electron 1119.9999998 magnetization augmentation part 69.8094415 magnetization Broyden mixing: rms(total) = 0.73066E-02 rms(broyden)= 0.73066E-02 rms(prec ) = 0.93393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 4.8459 2.5387 1.8527 1.8527 1.0674 1.0674 1.1469 1.0311 0.8388 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281085.62666348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49921612 PAW double counting = 128279.20626950 -127566.18304684 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13849.88121545 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.22604974 eV energy without entropy = -1341.22604974 energy(sigma->0) = -1341.22604974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4280465E-02 (-0.3647083E-04) number of electron 1119.9999998 magnetization augmentation part 69.8093949 magnetization Broyden mixing: rms(total) = 0.33510E-02 rms(broyden)= 0.33509E-02 rms(prec ) = 0.54200E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7460 5.6280 2.5872 2.1881 2.1881 1.4777 1.1008 1.1008 1.0619 0.9359 0.9359 0.8740 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281092.37964318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49757214 PAW double counting = 128275.76212566 -127562.75004261 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13843.11973262 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.23033021 eV energy without entropy = -1341.23033021 energy(sigma->0) = -1341.23033021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4246724E-02 (-0.2669642E-04) number of electron 1119.9999998 magnetization augmentation part 69.8095720 magnetization Broyden mixing: rms(total) = 0.27922E-02 rms(broyden)= 0.27922E-02 rms(prec ) = 0.39390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7797 6.0780 2.9398 2.4905 2.0147 1.5159 0.9788 0.9788 1.1125 1.1125 1.0598 1.0598 0.8976 0.8976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281099.39715533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.48703905 PAW double counting = 128274.97281949 -127561.97027354 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13836.08639700 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.23457693 eV energy without entropy = -1341.23457693 energy(sigma->0) = -1341.23457693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2349558E-02 (-0.1534589E-04) number of electron 1119.9999998 magnetization augmentation part 69.8094946 magnetization Broyden mixing: rms(total) = 0.16570E-02 rms(broyden)= 0.16570E-02 rms(prec ) = 0.24989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 6.3482 3.3136 2.4668 1.9130 1.5509 1.2983 1.2983 0.9256 0.9256 1.1066 1.0581 1.0581 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281103.01735471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.48517248 PAW double counting = 128278.30132228 -127565.30154622 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13832.46391072 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.23692649 eV energy without entropy = -1341.23692649 energy(sigma->0) = -1341.23692649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1627740E-02 (-0.6768124E-05) number of electron 1119.9999998 magnetization augmentation part 69.8094729 magnetization Broyden mixing: rms(total) = 0.99796E-03 rms(broyden)= 0.99793E-03 rms(prec ) = 0.15509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 6.6318 3.5765 2.4066 2.3015 1.8525 1.1981 1.1981 0.9655 0.9655 1.2680 1.0696 1.0696 1.0610 0.8868 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281105.30331529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.48542994 PAW double counting = 128279.54661989 -127566.54481899 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13830.18186018 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.23855423 eV energy without entropy = -1341.23855423 energy(sigma->0) = -1341.23855423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.9612018E-03 (-0.4021583E-05) number of electron 1119.9999998 magnetization augmentation part 69.8094869 magnetization Broyden mixing: rms(total) = 0.75171E-03 rms(broyden)= 0.75170E-03 rms(prec ) = 0.10436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 7.0140 4.3475 2.6007 2.6007 1.8952 1.4278 1.4278 1.4378 0.9322 0.9322 1.0558 1.0558 1.0135 0.9517 0.9517 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281106.90037222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.48933776 PAW double counting = 128279.12423023 -127566.11830244 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13828.59379916 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.23951543 eV energy without entropy = -1341.23951543 energy(sigma->0) = -1341.23951543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.5707434E-03 (-0.2817910E-05) number of electron 1119.9999998 magnetization augmentation part 69.8094521 magnetization Broyden mixing: rms(total) = 0.38209E-03 rms(broyden)= 0.38206E-03 rms(prec ) = 0.54363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9214 7.3716 4.8509 2.9197 2.4832 1.8984 1.5251 1.3990 1.3990 0.9350 0.9350 1.0869 1.0869 1.0561 0.9557 0.9557 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281107.84259245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49195910 PAW double counting = 128278.45183861 -127565.44420539 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.65647645 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24008617 eV energy without entropy = -1341.24008617 energy(sigma->0) = -1341.24008617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1785234E-03 (-0.5093465E-06) number of electron 1119.9999998 magnetization augmentation part 69.8093569 magnetization Broyden mixing: rms(total) = 0.38585E-03 rms(broyden)= 0.38584E-03 rms(prec ) = 0.47829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9204 7.5677 5.1242 3.0110 2.4723 1.9146 1.6935 1.4175 1.4175 0.9262 0.9262 1.0701 1.0701 1.1222 1.1222 0.9594 0.9594 0.8737 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.08682369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49309949 PAW double counting = 128278.29491068 -127565.28714638 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.41369519 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24026470 eV energy without entropy = -1341.24026470 energy(sigma->0) = -1341.24026470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1333805E-03 (-0.5490188E-07) number of electron 1119.9999998 magnetization augmentation part 69.8093488 magnetization Broyden mixing: rms(total) = 0.15790E-03 rms(broyden)= 0.15790E-03 rms(prec ) = 0.25117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9792 8.0058 5.7608 3.2426 2.5360 2.1733 1.9008 1.4106 1.4106 1.3467 0.9289 0.9289 1.0968 1.0968 1.0966 0.9472 0.9472 0.9674 0.9042 0.9042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.16284738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49269832 PAW double counting = 128278.29066045 -127565.28299017 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.33730969 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24039808 eV energy without entropy = -1341.24039808 energy(sigma->0) = -1341.24039808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1244742E-03 (-0.8266525E-07) number of electron 1119.9999998 magnetization augmentation part 69.8093547 magnetization Broyden mixing: rms(total) = 0.16456E-03 rms(broyden)= 0.16456E-03 rms(prec ) = 0.20212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9877 8.2727 5.9658 3.6179 2.6547 2.2678 1.9742 1.3562 1.3562 1.5045 0.9288 0.9288 1.0985 1.0985 1.0021 1.0021 1.0671 1.0180 0.8916 0.8916 0.8566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.23792065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49203955 PAW double counting = 128278.20151415 -127565.19409516 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.26145084 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24052255 eV energy without entropy = -1341.24052255 energy(sigma->0) = -1341.24052255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.5077019E-04 ( 0.1239106E-06) number of electron 1119.9999998 magnetization augmentation part 69.8093495 magnetization Broyden mixing: rms(total) = 0.77571E-04 rms(broyden)= 0.77570E-04 rms(prec ) = 0.10716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9798 8.4665 6.1286 3.7174 2.6842 2.4438 1.8313 1.3825 1.3825 1.4335 1.4335 0.9323 0.9323 1.1246 1.1246 1.0301 1.0301 1.0429 0.8990 0.8990 0.8283 0.8283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.27267114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49178878 PAW double counting = 128278.11860756 -127565.11131996 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.22636897 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24057332 eV energy without entropy = -1341.24057332 energy(sigma->0) = -1341.24057332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2466324E-04 ( 0.1918656E-06) number of electron 1119.9999998 magnetization augmentation part 69.8093463 magnetization Broyden mixing: rms(total) = 0.80104E-04 rms(broyden)= 0.80102E-04 rms(prec ) = 0.96127E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 8.5712 6.3541 4.0336 2.8882 2.4093 1.7628 1.7628 1.3394 1.3394 1.5370 0.9299 0.9299 1.1271 1.1271 1.1170 1.0050 1.0050 0.9959 0.9076 0.9076 0.8613 0.7582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.28354902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49160406 PAW double counting = 128278.24169685 -127565.23451283 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.21522744 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24059799 eV energy without entropy = -1341.24059799 energy(sigma->0) = -1341.24059799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1687869E-04 ( 0.2146334E-06) number of electron 1119.9999998 magnetization augmentation part 69.8093445 magnetization Broyden mixing: rms(total) = 0.45306E-04 rms(broyden)= 0.45306E-04 rms(prec ) = 0.56573E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0053 8.6992 6.4828 4.3946 2.9370 2.5401 2.1234 1.8606 1.3419 1.3419 1.2950 1.2950 0.9324 0.9324 1.1216 1.1216 1.2133 1.2133 0.9268 0.9268 1.0059 0.8838 0.8838 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.28486797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49134532 PAW double counting = 128278.25653352 -127565.24936113 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.21365500 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24061486 eV energy without entropy = -1341.24061486 energy(sigma->0) = -1341.24061486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8689385E-05 ( 0.2302890E-06) number of electron 1119.9999998 magnetization augmentation part 69.8093445 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 901.67626687 Ewald energy TEWEN = 216719.75324709 -Hartree energ DENC = -281108.29065958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 3711.49126095 PAW double counting = 128278.30454519 -127565.29732809 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -13827.20783242 atomic energy EATOM = 71548.32987644 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1341.24062355 eV energy without entropy = -1341.24062355 energy(sigma->0) = -1341.24062355 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7214 2 -38.7214 3 -39.8785 4 -39.8785 5 -39.1131 6 -39.1131 7 -39.6728 8 -39.6728 9 -38.2548 10 -38.2548 11 -38.2548 12 -38.2548 13 -40.1774 14 -40.1774 15 -40.1774 16 -40.1774 17 -98.0830 18 -98.0830 19 -98.0830 20 -98.0830 21 -99.1310 22 -99.1310 23 -99.1310 24 -99.1310 25 -99.1803 26 -99.1803 27 -99.1803 28 -99.1803 29 -98.0039 30 -98.0039 31 -98.0039 32 -98.0039 33 -95.4099 34 -95.4099 35 -95.4099 36 -95.4099 37 -97.2367 38 -97.2367 39 -97.6540 40 -97.6540 41 -97.3692 42 -97.3692 43 -97.8066 44 -97.8066 45 -96.7555 46 -96.7555 47 -96.7555 48 -96.7555 49 -77.4735 50 -77.4735 51 -77.4735 52 -77.4735 53 -77.7284 54 -77.7284 55 -77.7284 56 -77.7284 57 -77.4012 58 -77.4012 59 -77.4012 60 -77.4012 61 -77.7680 62 -77.7680 63 -77.7680 64 -77.7680 65 -77.7368 66 -77.7368 67 -77.7368 68 -77.7368 69 -79.1059 70 -79.1059 71 -79.1059 72 -79.1059 73 -78.6568 74 -78.6568 75 -78.6568 76 -78.6568 77 -78.2785 78 -78.2785 79 -78.2785 80 -78.2785 81 -78.6982 82 -78.6982 83 -78.6982 84 -78.6982 85 -78.7802 86 -78.7802 87 -78.7802 88 -78.7802 89 -78.8002 90 -78.8002 91 -78.8002 92 -78.8002 93 -77.7749 94 -77.7749 95 -77.7749 96 -77.7749 97 -77.8518 98 -77.8518 99 -77.8518 100 -77.8518 101 -78.9164 102 -78.9164 103 -78.9164 104 -78.9164 105 -78.9552 106 -78.9552 107 -78.9552 108 -78.9552 109 -77.4406 110 -77.4406 111 -77.4406 112 -77.4406 113 -79.5408 114 -79.5408 115 -79.1388 116 -79.1388 117 -78.4935 118 -78.4935 119 -79.4076 120 -79.4076 121 -78.8638 122 -78.8638 123 -78.8638 124 -78.8638 125 -80.0619 126 -80.0619 127 -80.0619 128 -80.0619 129 -78.1744 130 -78.1744 131 -78.1744 132 -78.1744 133 -78.4645 134 -78.4645 135 -78.4645 136 -78.4645 137 -78.7834 138 -78.7834 139 -78.7834 140 -78.7834 141 -79.5121 142 -79.5121 143 -79.5121 144 -79.5121 145 -79.3328 146 -79.3328 147 -79.3328 148 -79.3328 149 -78.8245 150 -78.8245 151 -78.8245 152 -78.8245 153 -78.3312 154 -78.3312 155 -79.6446 156 -79.6446 157 -43.0780 158 -43.0780 159 -42.5742 160 -42.5742 161 -43.2410 162 -43.2410 163 -43.2410 164 -43.2410 165 -43.6614 166 -43.6614 167 -43.6614 168 -43.6614 169 -42.9806 170 -42.9806 171 -42.9806 172 -42.9806 173 -43.1001 174 -43.1001 175 -42.6573 176 -42.6573 177 -42.3745 178 -42.3745 179 -42.8894 180 -42.8894 181 -41.4418 182 -41.4418 183 -42.8781 184 -42.8781 185 -42.4310 186 -42.4310 187 -43.3226 188 -43.3226 189 -42.1910 190 -42.1910 191 -42.1910 192 -42.1910 193 -44.0779 194 -44.0779 195 -44.0779 196 -44.0779 197 -41.8553 198 -41.8553 199 -41.8553 200 -41.8553 201 -43.3228 202 -43.3228 203 -43.3228 204 -43.3228 205 -42.1026 206 -42.1026 207 -42.1026 208 -42.1026 209 -40.7215 210 -40.7215 211 -40.7215 212 -40.7215 213 -42.2669 214 -42.2669 215 -42.2669 216 -42.2669 217 -42.6052 218 -42.6052 219 -42.6052 220 -42.6052 221 -41.3929 222 -41.3929 223 -41.3929 224 -41.3929 225 -43.0443 226 -43.0443 227 -43.0443 228 -43.0443 229 -42.4397 230 -42.4397 231 -42.4397 232 -42.4397 233 -42.6412 234 -42.6412 235 -42.6412 236 -42.6412 237 -42.4681 238 -42.4681 239 -42.4681 240 -42.4681 241 -42.4060 242 -42.4060 243 -42.4060 244 -42.4060 245 -42.7896 246 -42.7896 247 -42.7896 248 -42.7896 249 -41.7032 250 -41.7032 251 -41.7032 252 -41.7032 253 -42.1971 254 -42.1971 255 -42.5972 256 -42.5972 257 -41.6514 258 -41.6514 259 -43.7630 260 -43.7630 E-fermi : -2.2724 XC(G=0): -3.9006 alpha+bet : -3.0760 Fermi energy: -2.2723727081 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8891 2.00000 2 -32.8891 2.00000 3 -32.8887 2.00000 4 -32.8887 2.00000 5 -32.6102 2.00000 6 -32.6102 2.00000 7 -32.3597 2.00000 8 -32.3597 2.00000 9 -31.8469 2.00000 10 -31.8469 2.00000 11 -31.4205 2.00000 12 -31.4205 2.00000 13 -30.9956 2.00000 14 -30.9956 2.00000 15 -30.9955 2.00000 16 -30.9955 2.00000 17 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---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- K 10.800 1.485 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 Mg 5.710 1.364 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2279912 Edisp (eV): -18.28414 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 901.67627 901.67627 901.67627 Ewald 245338.27107239871.85150************ 0.00000 -0.00000 -785.23706 Hartree261693.55734258864.83783************ -0.00000 -0.00000 -576.12335 E(xc) -5003.53497 -5020.28155 -5020.23813 0.00000 -0.00000 -1.88147 Local ************************492439.99571 0.00000 0.00000 1349.78298 n-local -1339.58954 -1356.64984 -1385.07453 0.00000 0.00000 -7.12012 augment 291.49832 338.50735 328.00280 -0.00000 0.00000 -0.27049 Kinetic 19968.48788 20763.11237 20688.30893 -0.00000 0.00000 20.09400 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.22890 -22.24538 -17.15612 -0.00000 0.00000 -0.59655 ------------------------------------------------------------------------------------- Total -19.01252 6.20020 -5.38886 0.00000 0.00000 -1.35207 in kB -3.97664 1.29683 -1.12713 0.00000 0.00000 -0.28280 external pressure = -1.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 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0.011702 -0.024002 18.44903 2.54407 8.06109 0.017547 -0.011702 -0.024002 9.86328 6.20747 16.33058 -0.009633 -0.005098 -0.010603 9.86328 9.84813 16.33058 -0.009633 0.005098 -0.010603 19.80283 14.23527 16.33058 -0.009633 -0.005098 -0.010603 19.80283 1.82033 16.33058 -0.009633 0.005098 -0.010603 9.79447 1.99473 12.47901 0.013973 -0.000225 -0.000431 9.79447 14.06087 12.47901 0.013973 0.000225 -0.000431 19.73402 10.02253 12.47901 0.013973 -0.000225 -0.000431 19.73402 6.03307 12.47901 0.013973 0.000225 -0.000431 10.12039 1.85536 9.49746 -0.020009 -0.008097 -0.004246 10.12039 14.20024 9.49746 -0.020009 0.008097 -0.004246 0.18084 9.88316 9.49746 -0.020009 -0.008097 -0.004246 0.18084 6.17244 9.49746 -0.020009 0.008097 -0.004246 5.85268 2.81602 10.33082 0.000983 -0.007095 -0.000658 5.85268 13.23958 10.33082 0.000983 0.007095 -0.000658 15.79223 10.84382 10.33082 0.000983 -0.007095 -0.000658 15.79223 5.21178 10.33082 0.000983 0.007095 -0.000658 13.41939 2.65649 12.53187 0.003375 -0.011793 0.020634 13.41939 13.39911 12.53187 0.003375 0.011793 0.020634 3.47984 10.68429 12.53187 0.003375 -0.011793 0.020634 3.47984 5.37131 12.53187 0.003375 0.011793 0.020634 17.45911 0.00000 14.82859 0.001883 -0.000000 -0.021890 7.51956 8.02780 14.82859 0.001883 -0.000000 -0.021890 2.18513 0.00000 7.45537 0.002510 -0.000000 -0.016274 12.12468 8.02780 7.45537 0.002510 0.000000 -0.016274 19.61780 0.00000 11.23892 0.016753 -0.000000 -0.003215 9.67825 8.02780 11.23892 0.016753 -0.000000 -0.003215 10.68577 0.00000 15.65472 -0.038932 -0.000000 -0.008859 0.74622 8.02780 15.65472 -0.038932 -0.000000 -0.008859 14.62548 4.00631 11.62559 -0.002970 0.016699 0.003415 14.62548 12.04929 11.62559 -0.002970 -0.016699 0.003415 4.68593 12.03411 11.62559 -0.002970 0.016699 0.003415 4.68593 4.02149 11.62559 -0.002970 -0.016699 0.003415 9.95366 3.25854 10.93746 0.008765 -0.004980 0.014158 9.95366 12.79706 10.93746 0.008765 0.004980 0.014158 0.01411 11.28634 10.93746 0.008765 -0.004980 0.014158 0.01411 4.76926 10.93746 0.008765 0.004980 0.014158 10.68663 4.63364 15.40545 0.000639 -0.001260 -0.002953 10.68663 11.42196 15.40545 0.000639 0.001260 -0.002953 0.74708 12.66144 15.40545 0.000639 -0.001260 -0.002953 0.74708 3.39416 15.40545 0.000639 0.001260 -0.002953 7.55995 0.00000 8.36548 -0.004225 -0.000000 -0.017609 17.49950 8.02780 8.36548 -0.004225 -0.000000 -0.017609 12.37151 0.00000 13.56996 0.009101 -0.000000 0.027305 2.43196 8.02780 13.56996 0.009101 -0.000000 0.027305 7.60048 0.00000 9.92663 0.016060 -0.000000 -0.010290 17.54003 8.02780 9.92663 0.016060 0.000000 -0.010290 10.90093 0.00000 12.91752 0.002104 -0.000000 0.014150 0.96138 8.02780 12.91752 0.002104 -0.000000 0.014150 18.80120 0.00000 13.88289 0.005667 -0.000000 -0.001964 8.86165 8.02780 13.88289 0.005667 -0.000000 -0.001964 0.75740 0.00000 8.57716 -0.011501 -0.000000 0.000826 10.69695 8.02780 8.57716 -0.011501 -0.000000 0.000826 0.50855 0.00000 13.84886 -0.002408 -0.000000 -0.000517 10.44810 8.02780 13.84886 -0.002408 -0.000000 -0.000517 19.04173 0.00000 8.50510 0.013730 -0.000000 0.007914 9.10218 8.02780 8.50510 0.013730 -0.000000 0.007914 4.50840 2.72673 13.92819 0.002325 -0.009295 -0.004395 4.50840 13.32887 13.92819 0.002325 0.009295 -0.004395 14.44795 10.75453 13.92819 0.002325 -0.009295 -0.004395 14.44795 5.30107 13.92819 0.002325 0.009295 -0.004395 15.04712 2.63806 9.35735 -0.000119 -0.002631 -0.001949 15.04712 13.41754 9.35735 -0.000119 0.002631 -0.001949 5.10757 10.66586 9.35735 -0.000119 -0.002631 -0.001949 5.10757 5.38974 9.35735 -0.000119 0.002631 -0.001949 6.11655 2.62890 13.56653 -0.000317 -0.009594 -0.005258 6.11655 13.42670 13.56653 -0.000317 0.009594 -0.005258 16.05610 10.65670 13.56653 -0.000317 -0.009594 -0.005258 16.05610 5.39890 13.56653 -0.000317 0.009594 -0.005258 13.61163 2.09006 9.64335 0.001691 0.006620 0.003686 13.61163 13.96554 9.64335 0.001691 -0.006620 0.003686 3.67208 10.11786 9.64335 0.001691 0.006620 0.003686 3.67208 5.93774 9.64335 0.001691 -0.006620 0.003686 8.25662 4.99939 8.87356 0.001365 -0.014187 0.006711 8.25662 11.05621 8.87356 0.001365 0.014187 0.006711 18.19617 13.02719 8.87356 0.001365 -0.014187 0.006711 18.19617 3.02841 8.87356 0.001365 0.014187 0.006711 8.95516 6.18728 16.82507 0.002613 0.003946 -0.012939 8.95516 9.86832 16.82507 0.002613 -0.003946 -0.012939 18.89471 14.21508 16.82507 0.002613 0.003946 -0.012939 18.89471 1.84052 16.82507 0.002613 -0.003946 -0.012939 9.41010 5.77434 8.29717 -0.006784 -0.001423 0.005624 9.41010 10.28126 8.29717 -0.006784 0.001423 0.005624 19.34965 13.80214 8.29717 -0.006784 -0.001423 0.005624 19.34965 2.25346 8.29717 -0.006784 0.001423 0.005624 10.47098 6.73406 16.87328 0.000295 -0.005991 -0.008226 10.47098 9.32154 16.87328 0.000295 0.005991 -0.008226 0.53143 14.76186 16.87328 0.000295 -0.005991 -0.008226 0.53143 1.29374 16.87328 0.000295 0.005991 -0.008226 8.89223 1.99396 12.97482 0.005050 -0.006308 0.008671 8.89223 14.06164 12.97482 0.005050 0.006308 0.008671 18.83178 10.02176 12.97482 0.005050 -0.006308 0.008671 18.83178 6.03384 12.97482 0.005050 0.006308 0.008671 10.94675 1.31403 9.47802 -0.007489 0.002489 0.005931 10.94675 14.74157 9.47802 -0.007489 -0.002489 0.005931 1.00720 9.34183 9.47802 -0.007489 0.002489 0.005931 1.00720 6.71377 9.47802 -0.007489 -0.002489 0.005931 10.44554 2.19247 13.19282 -0.000328 0.005480 0.005946 10.44554 13.86313 13.19282 -0.000328 -0.005480 0.005946 0.50599 10.22027 13.19282 -0.000328 0.005480 0.005946 0.50599 5.83533 13.19282 -0.000328 -0.005480 0.005946 9.37002 1.22185 9.29817 0.001706 -0.003765 0.004774 9.37002 14.83375 9.29817 0.001706 0.003765 0.004774 19.30957 9.24965 9.29817 0.001706 -0.003765 0.004774 19.30957 6.80595 9.29817 0.001706 0.003765 0.004774 5.95114 1.87063 10.64790 -0.003965 0.005019 0.001413 5.95114 14.18497 10.64790 -0.003965 -0.005019 0.001413 15.89069 9.89843 10.64790 -0.003965 0.005019 0.001413 15.89069 6.15717 10.64790 -0.003965 -0.005019 0.001413 13.85488 1.84039 12.88225 0.000148 0.004245 -0.001368 13.85488 14.21521 12.88225 0.000148 -0.004245 -0.001368 3.91533 9.86819 12.88225 0.000148 0.004245 -0.001368 3.91533 6.18741 12.88225 0.000148 -0.004245 -0.001368 6.76919 3.19626 10.35272 0.001925 0.007515 0.001215 6.76919 12.85934 10.35272 0.001925 -0.007515 0.001215 16.70874 11.22406 10.35272 0.001925 0.007515 0.001215 16.70874 4.83154 10.35272 0.001925 -0.007515 0.001215 12.77550 2.90878 13.26910 0.007132 0.018468 0.009985 12.77550 13.14682 13.26910 0.007132 -0.018468 0.009985 2.83595 10.93658 13.26910 0.007132 0.018468 0.009985 2.83595 5.11902 13.26910 0.007132 -0.018468 0.009985 16.52075 0.00000 14.53800 -0.002886 -0.000000 -0.002727 6.58120 8.02780 14.53800 -0.002886 -0.000000 -0.002727 3.19979 0.00000 7.43565 -0.002574 -0.000000 0.003748 13.13934 8.02780 7.43565 -0.002574 -0.000000 0.003748 17.47238 0.00000 15.81749 -0.008581 0.000000 0.009770 7.53283 8.02780 15.81749 -0.008581 -0.000000 0.009770 1.90999 0.00000 6.52226 -0.000314 0.000000 0.012029 11.84954 8.02780 6.52226 -0.000314 -0.000000 0.012029 ----------------------------------------------------------------------------------- total drift: -0.090087 0.000000 0.018218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5247647154 eV energy without entropy= -1359.5247647154 energy(sigma->0) = -1359.52476472 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3231122E-02 (-0.1395250E+00) number of electron 1119.9999995 magnetization augmentation part 69.8057767 magnetization free energy = -0.134123738374E+04 energy without entropy= -0.134123738374E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2939528E-02 (-0.3957838E-02) number of electron 1119.9999995 magnetization augmentation part 69.8090804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 1.0978 free energy = -0.134124032327E+04 energy without entropy= -0.134124032327E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5001918E-03 (-0.1785169E-03) number of electron 1119.9999995 magnetization augmentation part 69.8070992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 1.0530 1.8504 free energy = -0.134123982308E+04 energy without entropy= -0.134123982308E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1114313E-03 (-0.8160995E-04) number of electron 1119.9999995 magnetization augmentation part 69.8065884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.2932 0.9313 0.9313 free energy = -0.134123971165E+04 energy without entropy= -0.134123971165E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7225462E-05 (-0.1227855E-04) number of electron 1119.9999995 magnetization augmentation part 69.8068733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 2.5495 0.8823 1.1016 1.1016 free energy = -0.134123970442E+04 energy without entropy= -0.134123970442E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1305976E-05 (-0.4320143E-05) number of electron 1119.9999995 magnetization augmentation part 69.8068733 magnetization free energy = -0.134123970311E+04 energy without entropy= -0.134123970311E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7194 2 -38.7194 3 -39.8828 4 -39.8828 5 -39.1169 6 -39.1169 7 -39.6663 8 -39.6663 9 -38.2510 10 -38.2510 11 -38.2510 12 -38.2510 13 -40.1791 14 -40.1791 15 -40.1791 16 -40.1791 17 -98.0935 18 -98.0935 19 -98.0935 20 -98.0935 21 -99.1346 22 -99.1346 23 -99.1346 24 -99.1346 25 -99.1807 26 -99.1807 27 -99.1807 28 -99.1807 29 -98.0013 30 -98.0013 31 -98.0013 32 -98.0013 33 -95.4078 34 -95.4078 35 -95.4078 36 -95.4078 37 -97.2375 38 -97.2375 39 -97.6531 40 -97.6531 41 -97.3679 42 -97.3679 43 -97.8070 44 -97.8070 45 -96.7556 46 -96.7556 47 -96.7556 48 -96.7556 49 -77.4572 50 -77.4572 51 -77.4572 52 -77.4572 53 -77.7344 54 -77.7344 55 -77.7344 56 -77.7344 57 -77.3876 58 -77.3876 59 -77.3876 60 -77.3876 61 -77.7683 62 -77.7683 63 -77.7683 64 -77.7683 65 -77.7532 66 -77.7532 67 -77.7532 68 -77.7532 69 -79.1109 70 -79.1109 71 -79.1109 72 -79.1109 73 -78.6495 74 -78.6495 75 -78.6495 76 -78.6495 77 -78.2778 78 -78.2778 79 -78.2778 80 -78.2778 81 -78.7110 82 -78.7110 83 -78.7110 84 -78.7110 85 -78.7844 86 -78.7844 87 -78.7844 88 -78.7844 89 -78.8154 90 -78.8154 91 -78.8154 92 -78.8154 93 -77.7994 94 -77.7994 95 -77.7994 96 -77.7994 97 -77.8619 98 -77.8619 99 -77.8619 100 -77.8619 101 -78.9198 102 -78.9198 103 -78.9198 104 -78.9198 105 -78.9437 106 -78.9437 107 -78.9437 108 -78.9437 109 -77.4360 110 -77.4360 111 -77.4360 112 -77.4360 113 -79.5383 114 -79.5383 115 -79.1430 116 -79.1430 117 -78.4971 118 -78.4971 119 -79.4151 120 -79.4151 121 -78.8626 122 -78.8626 123 -78.8626 124 -78.8626 125 -80.0631 126 -80.0631 127 -80.0631 128 -80.0631 129 -78.1761 130 -78.1761 131 -78.1761 132 -78.1761 133 -78.4660 134 -78.4660 135 -78.4660 136 -78.4660 137 -78.7879 138 -78.7879 139 -78.7879 140 -78.7879 141 -79.5142 142 -79.5142 143 -79.5142 144 -79.5142 145 -79.3345 146 -79.3345 147 -79.3345 148 -79.3345 149 -78.8244 150 -78.8244 151 -78.8244 152 -78.8244 153 -78.3290 154 -78.3290 155 -79.6457 156 -79.6457 157 -43.0876 158 -43.0876 159 -42.5827 160 -42.5827 161 -43.2408 162 -43.2408 163 -43.2408 164 -43.2408 165 -43.6644 166 -43.6644 167 -43.6644 168 -43.6644 169 -42.9820 170 -42.9820 171 -42.9820 172 -42.9820 173 -43.0933 174 -43.0933 175 -42.6561 176 -42.6561 177 -42.3761 178 -42.3761 179 -42.8844 180 -42.8844 181 -41.4424 182 -41.4424 183 -42.8957 184 -42.8957 185 -42.4308 186 -42.4309 187 -43.3510 188 -43.3510 189 -42.1858 190 -42.1858 191 -42.1858 192 -42.1858 193 -44.0756 194 -44.0756 195 -44.0756 196 -44.0756 197 -41.8594 198 -41.8594 199 -41.8594 200 -41.8594 201 -43.3314 202 -43.3314 203 -43.3314 204 -43.3314 205 -42.0808 206 -42.0808 207 -42.0808 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.22937 -22.24002 -17.15058 -0.00000 0.00000 -0.60036 ------------------------------------------------------------------------------------- Total -19.30619 6.89227 -6.22104 0.00000 0.00000 -0.81898 in kB -4.03806 1.44158 -1.30118 0.00000 0.00000 -0.17130 external pressure = -1.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.001490 1.81681 11.01301 14.56968 -0.011799 -0.010870 -0.001490 1.81681 5.04259 14.56968 -0.011799 0.010870 -0.001490 6.23224 5.36860 11.54059 0.008108 -0.015783 -0.017212 6.23224 10.68700 11.54059 0.008108 0.015783 -0.017212 16.17179 13.39640 11.54059 0.008108 -0.015783 -0.017212 16.17179 2.65920 11.54059 0.008108 0.015783 -0.017212 13.15509 5.32020 11.14596 -0.018911 0.011148 -0.001435 13.15509 10.73540 11.14596 -0.018911 -0.011148 -0.001435 3.21554 13.34800 11.14596 -0.018911 0.011148 -0.001435 3.21554 2.70760 11.14596 -0.018911 -0.011148 -0.001435 13.86569 2.74724 15.83052 0.016532 -0.009855 -0.001494 13.86569 13.30836 15.83052 0.016532 0.009855 -0.001494 3.92614 10.77504 15.83052 0.016532 -0.009855 -0.001494 3.92614 5.28056 15.83052 0.016532 0.009855 -0.001494 8.19865 -0.00000 9.11134 -0.006146 -0.000000 -0.035287 18.13820 8.02780 9.11134 -0.006146 -0.000000 -0.035287 11.40496 -0.00000 13.75265 -0.005401 -0.000000 -0.007552 1.46541 8.02780 13.75265 -0.005401 -0.000000 -0.007552 19.60040 -0.00000 13.27522 0.011983 -0.000000 0.001898 9.66085 8.02780 13.27522 0.011983 -0.000000 0.001898 19.80455 -0.00000 9.10631 0.033457 0.000000 0.063771 9.86500 8.02780 9.10631 0.033457 -0.000000 0.063771 5.23108 3.04258 13.32144 -0.016194 0.008601 0.007738 5.23108 13.01302 13.32144 -0.016194 -0.008601 0.007738 15.17063 11.07038 13.32144 -0.016194 0.008601 0.007738 15.17063 4.98522 13.32144 -0.016194 -0.008601 0.007738 14.15348 2.92070 9.62288 0.019587 0.014509 -0.009878 14.15348 13.13490 9.62288 0.019587 -0.014509 -0.009878 4.21393 10.94850 9.62288 0.019587 0.014509 -0.009878 4.21393 5.10710 9.62288 0.019587 -0.014509 -0.009878 8.51033 5.48429 8.05994 -0.047789 -0.049519 0.047974 8.51033 10.57131 8.05994 -0.047789 0.049519 0.047974 18.44988 13.51209 8.05994 -0.047789 -0.049519 0.047974 18.44988 2.54351 8.05994 -0.047789 0.049519 0.047974 9.86282 6.20723 16.33007 0.014742 0.007287 -0.007649 9.86282 9.84837 16.33007 0.014742 -0.007287 -0.007649 19.80237 14.23503 16.33007 0.014742 0.007287 -0.007649 19.80237 1.82057 16.33007 0.014742 -0.007287 -0.007649 9.79515 1.99472 12.47898 -0.008527 -0.006561 0.011219 9.79515 14.06088 12.47898 -0.008527 0.006561 0.011219 19.73470 10.02252 12.47898 -0.008527 -0.006561 0.011219 19.73470 6.03308 12.47898 -0.008527 0.006561 0.011219 10.11943 1.85497 9.49726 0.019883 0.017765 0.008159 10.11943 14.20063 9.49726 0.019883 -0.017765 0.008159 0.17988 9.88277 9.49726 0.019883 0.017765 0.008159 0.17988 6.17283 9.49726 0.019883 -0.017765 0.008159 5.85273 2.81567 10.33079 0.011045 0.021394 -0.006919 5.85273 13.23993 10.33079 0.011045 -0.021394 -0.006919 15.79228 10.84347 10.33079 0.011045 0.021394 -0.006919 15.79228 5.21213 10.33079 0.011045 -0.021394 -0.006919 13.41955 2.65592 12.53287 -0.007272 0.034638 -0.009424 13.41955 13.39968 12.53287 -0.007272 -0.034638 -0.009424 3.48000 10.68372 12.53287 -0.007272 0.034638 -0.009424 3.48000 5.37188 12.53287 -0.007272 -0.034638 -0.009424 17.45920 -0.00000 14.82754 0.003070 -0.000000 0.044797 7.51965 8.02780 14.82754 0.003070 -0.000000 0.044797 2.18525 -0.00000 7.45458 0.008884 -0.000000 0.049423 12.12480 8.02780 7.45458 0.008884 -0.000000 0.049423 19.61861 -0.00000 11.23877 0.009861 0.000000 -0.006036 9.67906 8.02780 11.23877 0.009861 0.000000 -0.006036 10.68389 -0.00000 15.65430 0.021659 -0.000000 0.012484 0.74434 8.02780 15.65430 0.021659 -0.000000 0.012484 14.62533 4.00711 11.62576 -0.008560 0.013437 0.005839 14.62533 12.04849 11.62576 -0.008560 -0.013437 0.005839 4.68578 12.03491 11.62576 -0.008560 0.013437 0.005839 4.68578 4.02069 11.62576 -0.008560 -0.013437 0.005839 9.95408 3.25830 10.93814 0.009068 -0.007558 0.011884 9.95408 12.79730 10.93814 0.009068 0.007558 0.011884 0.01453 11.28610 10.93814 0.009068 -0.007558 0.011884 0.01453 4.76950 10.93814 0.009068 0.007558 0.011884 10.68666 4.63357 15.40531 0.010495 0.000257 0.004826 10.68666 11.42203 15.40531 0.010495 -0.000257 0.004826 0.74711 12.66137 15.40531 0.010495 0.000257 0.004826 0.74711 3.39423 15.40531 0.010495 -0.000257 0.004826 7.55975 -0.00000 8.36463 0.008302 -0.000000 0.000676 17.49930 8.02780 8.36463 0.008302 0.000000 0.000676 12.37194 -0.00000 13.57128 -0.000375 -0.000000 0.030852 2.43239 8.02780 13.57128 -0.000375 -0.000000 0.030852 7.60125 -0.00000 9.92613 0.007992 -0.000000 -0.005295 17.54080 8.02780 9.92613 0.007992 -0.000000 -0.005295 10.90103 -0.00000 12.91820 0.020155 0.000000 0.044303 0.96148 8.02780 12.91820 0.020155 0.000000 0.044303 18.80147 -0.00000 13.88279 0.002124 0.000000 -0.008216 8.86192 8.02780 13.88279 0.002124 -0.000000 -0.008216 0.75685 -0.00000 8.57720 0.018547 -0.000000 -0.026311 10.69640 8.02780 8.57720 0.018547 0.000000 -0.026311 0.50843 -0.00000 13.84884 -0.008973 -0.000000 -0.009691 10.44798 8.02780 13.84884 -0.008973 -0.000000 -0.009691 19.04239 -0.00000 8.50549 -0.054620 -0.000000 -0.051750 9.10284 8.02780 8.50549 -0.054620 -0.000000 -0.051750 4.50851 2.72628 13.92797 0.013787 -0.004967 -0.011921 4.50851 13.32932 13.92797 0.013787 0.004967 -0.011921 14.44806 10.75408 13.92797 0.013787 -0.004967 -0.011921 14.44806 5.30152 13.92797 0.013787 0.004967 -0.011921 15.04712 2.63793 9.35725 -0.013963 0.001492 0.002415 15.04712 13.41767 9.35725 -0.013963 -0.001492 0.002415 5.10757 10.66573 9.35725 -0.013963 0.001492 0.002415 5.10757 5.38987 9.35725 -0.013963 -0.001492 0.002415 6.11654 2.62844 13.56628 0.015973 -0.015146 0.003058 6.11654 13.42716 13.56628 0.015973 0.015146 0.003058 16.05609 10.65624 13.56628 0.015973 -0.015146 0.003058 16.05609 5.39936 13.56628 0.015973 0.015146 0.003058 13.61172 2.09038 9.64353 -0.012093 -0.014114 0.003500 13.61172 13.96522 9.64353 -0.012093 0.014114 0.003500 3.67217 10.11818 9.64353 -0.012093 -0.014114 0.003500 3.67217 5.93742 9.64353 -0.012093 0.014114 0.003500 8.25668 4.99871 8.87388 0.022139 0.030228 -0.070183 8.25668 11.05689 8.87388 0.022139 -0.030228 -0.070183 18.19623 13.02651 8.87388 0.022139 0.030228 -0.070183 18.19623 3.02909 8.87388 0.022139 -0.030228 -0.070183 8.95528 6.18747 16.82444 -0.010192 0.002154 -0.006195 8.95528 9.86813 16.82444 -0.010192 -0.002154 -0.006195 18.89483 14.21527 16.82444 -0.010192 0.002154 -0.006195 18.89483 1.84033 16.82444 -0.010192 -0.002154 -0.006195 9.40977 5.77427 8.29744 0.036790 0.015056 0.012289 9.40977 10.28133 8.29744 0.036790 -0.015056 0.012289 19.34932 13.80207 8.29744 0.036790 0.015056 0.012289 19.34932 2.25353 8.29744 0.036790 -0.015056 0.012289 10.47100 6.73377 16.87289 -0.009949 -0.015264 -0.017331 10.47100 9.32183 16.87289 -0.009949 0.015264 -0.017331 0.53145 14.76157 16.87289 -0.009949 -0.015264 -0.017331 0.53145 1.29403 16.87289 -0.009949 0.015264 -0.017331 8.89248 1.99365 12.97524 0.010802 -0.005633 -0.002025 8.89248 14.06195 12.97524 0.010802 0.005633 -0.002025 18.83203 10.02145 12.97524 0.010802 -0.005633 -0.002025 18.83203 6.03415 12.97524 0.010802 0.005633 -0.002025 10.94639 1.31415 9.47830 -0.015191 0.005291 0.004642 10.94639 14.74145 9.47830 -0.015191 -0.005291 0.004642 1.00684 9.34195 9.47830 -0.015191 0.005291 0.004642 1.00684 6.71365 9.47830 -0.015191 -0.005291 0.004642 10.44553 2.19274 13.19311 0.009924 0.007684 0.009067 10.44553 13.86286 13.19311 0.009924 -0.007684 0.009067 0.50598 10.22054 13.19311 0.009924 0.007684 0.009067 0.50598 5.83506 13.19311 0.009924 -0.007684 0.009067 9.37010 1.22167 9.29840 -0.026181 -0.026124 -0.003774 9.37010 14.83393 9.29840 -0.026181 0.026124 -0.003774 19.30965 9.24947 9.29840 -0.026181 -0.026124 -0.003774 19.30965 6.80613 9.29840 -0.026181 0.026124 -0.003774 5.95095 1.87087 10.64797 0.001331 -0.013145 0.006418 5.95095 14.18473 10.64797 0.001331 0.013145 0.006418 15.89050 9.89867 10.64797 0.001331 -0.013145 0.006418 15.89050 6.15693 10.64797 0.001331 0.013145 0.006418 13.85489 1.84060 12.88218 0.014894 -0.029160 0.018768 13.85489 14.21500 12.88218 0.014894 0.029160 0.018768 3.91534 9.86840 12.88218 0.014894 -0.029160 0.018768 3.91534 6.18720 12.88218 0.014894 0.029160 0.018768 6.76929 3.19662 10.35278 -0.010170 -0.002254 0.001033 6.76929 12.85898 10.35278 -0.010170 0.002254 0.001033 16.70884 11.22442 10.35278 -0.010170 -0.002254 0.001033 16.70884 4.83118 10.35278 -0.010170 0.002254 0.001033 12.77584 2.90967 13.26958 0.008211 0.010604 0.011165 12.77584 13.14593 13.26958 0.008211 -0.010604 0.011165 2.83629 10.93747 13.26958 0.008211 0.010604 0.011165 2.83629 5.11813 13.26958 0.008211 -0.010604 0.011165 16.52061 -0.00000 14.53787 -0.004865 -0.000000 -0.008375 6.58106 8.02780 14.53787 -0.004865 -0.000000 -0.008375 3.19967 -0.00000 7.43583 0.003871 -0.000000 -0.001853 13.13922 8.02780 7.43583 0.003871 -0.000000 -0.001853 17.47196 0.00000 15.81796 -0.005615 0.000000 -0.050495 7.53241 8.02780 15.81796 -0.005615 -0.000000 -0.050495 1.90998 0.00000 6.52284 -0.014100 -0.000000 -0.047324 11.84953 8.02780 6.52284 -0.014100 -0.000000 -0.047324 ----------------------------------------------------------------------------------- total drift: -0.095898 0.000000 -0.002414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5251746976 eV energy without entropy= -1359.5251746976 energy(sigma->0) = -1359.52517470 d Force = 0.4167573E-03[-0.562E-02, 0.645E-02] d Energy = 0.4099822E-03 0.678E-05 d Force = 0.1520979E+02[ 0.152E+02, 0.152E+02] d Ewald = 0.1520979E+02-0.288E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000410 1 .order -0.000417 -0.006451 0.005617 (g-gl).g = 0.645E-02 g.g = 0.645E-02 gl.gl = 0.000E+00 g(Force) = 0.645E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.53453 (harmonic = 0.53453) maximal distance =0.00105094 next E = -1359.526489 (d E = -0.00172) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1428309E-02 (-0.3018871E-01) number of electron 1119.9999996 magnetization augmentation part 69.8087825 magnetization free energy = -0.134124113273E+04 energy without entropy= -0.134124113273E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6263693E-03 (-0.8477119E-03) number of electron 1119.9999996 magnetization augmentation part 69.8074173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 1.0997 free energy = -0.134124175910E+04 energy without entropy= -0.134124175910E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9909729E-04 (-0.3895084E-04) number of electron 1119.9999996 magnetization augmentation part 69.8081541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4420 1.0603 1.8237 free energy = -0.134124166000E+04 energy without entropy= -0.134124166000E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1330789E-04 (-0.1785604E-04) number of electron 1119.9999996 magnetization augmentation part 69.8083677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 2.2605 0.9763 0.9763 free energy = -0.134124164669E+04 energy without entropy= -0.134124164669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4673348E-06 (-0.2486061E-05) number of electron 1119.9999996 magnetization augmentation part 69.8083677 magnetization free energy = -0.134124164716E+04 energy without entropy= -0.134124164716E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7199 2 -38.7199 3 -39.8817 4 -39.8817 5 -39.1155 6 -39.1155 7 -39.6685 8 -39.6685 9 -38.2525 10 -38.2525 11 -38.2525 12 -38.2525 13 -40.1788 14 -40.1788 15 -40.1788 16 -40.1788 17 -98.0880 18 -98.0880 19 -98.0880 20 -98.0880 21 -99.1335 22 -99.1335 23 -99.1335 24 -99.1335 25 -99.1822 26 -99.1822 27 -99.1822 28 -99.1822 29 -98.0029 30 -98.0029 31 -98.0029 32 -98.0029 33 -95.4084 34 -95.4084 35 -95.4084 36 -95.4084 37 -97.2374 38 -97.2374 39 -97.6540 40 -97.6540 41 -97.3688 42 -97.3688 43 -97.8073 44 -97.8073 45 -96.7555 46 -96.7555 47 -96.7555 48 -96.7555 49 -77.4648 50 -77.4648 51 -77.4648 52 -77.4648 53 -77.7320 54 -77.7320 55 -77.7320 56 -77.7320 57 -77.3939 58 -77.3939 59 -77.3939 60 -77.3939 61 -77.7686 62 -77.7686 63 -77.7686 64 -77.7686 65 -77.7456 66 -77.7456 67 -77.7456 68 -77.7456 69 -79.1093 70 -79.1093 71 -79.1093 72 -79.1093 73 -78.6541 74 -78.6541 75 -78.6541 76 -78.6541 77 -78.2787 78 -78.2787 79 -78.2787 80 -78.2787 81 -78.7063 82 -78.7063 83 -78.7063 84 -78.7063 85 -78.7833 86 -78.7833 87 -78.7833 88 -78.7833 89 -78.8094 90 -78.8094 91 -78.8094 92 -78.8094 93 -77.7879 94 -77.7879 95 -77.7879 96 -77.7879 97 -77.8573 98 -77.8573 99 -77.8573 100 -77.8573 101 -78.9189 102 -78.9189 103 -78.9189 104 -78.9189 105 -78.9501 106 -78.9501 107 -78.9501 108 -78.9501 109 -77.4386 110 -77.4386 111 -77.4386 112 -77.4386 113 -79.5397 114 -79.5397 115 -79.1420 116 -79.1420 117 -78.4961 118 -78.4961 119 -79.4128 120 -79.4128 121 -78.8634 122 -78.8634 123 -78.8634 124 -78.8634 125 -80.0631 126 -80.0631 127 -80.0631 128 -80.0631 129 -78.1762 130 -78.1762 131 -78.1762 132 -78.1762 133 -78.4653 134 -78.4653 135 -78.4653 136 -78.4653 137 -78.7866 138 -78.7866 139 -78.7866 140 -78.7866 141 -79.5138 142 -79.5138 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2279904 Edisp (eV): -18.28485 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 901.67627 901.67627 901.67627 Ewald 245327.79132239866.76859************ -0.00000 0.00000 -782.69225 Hartree261683.96577258855.42152************ -0.00000 -0.00000 -575.98487 E(xc) -5003.51642 -5020.25709 -5020.21665 -0.00000 -0.00000 -1.87955 Local ************************492422.40877 0.00000 -0.00000 1347.60407 n-local -1339.76986 -1356.49322 -1385.11254 0.00000 -0.00000 -7.00983 augment 291.47853 338.49821 327.99691 -0.00000 -0.00000 -0.27856 Kinetic 19968.57292 20762.67118 20688.31131 -0.00000 0.00000 19.77535 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.22915 -22.24252 -17.15316 -0.00000 0.00000 -0.59859 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-0.019683 -0.015136 6.23231 10.68647 11.54088 0.003293 0.019683 -0.015136 16.17186 13.39693 11.54088 0.003293 -0.019683 -0.015136 16.17186 2.65867 11.54088 0.003293 0.019683 -0.015136 13.15503 5.32019 11.14598 -0.009985 0.005972 -0.001300 13.15503 10.73541 11.14598 -0.009985 -0.005972 -0.001300 3.21548 13.34799 11.14598 -0.009985 0.005972 -0.001300 3.21548 2.70761 11.14598 -0.009985 -0.005972 -0.001300 13.86609 2.74782 15.83002 0.000237 -0.017722 0.009762 13.86609 13.30778 15.83002 0.000237 0.017722 0.009762 3.92654 10.77562 15.83002 0.000237 -0.017722 0.009762 3.92654 5.27998 15.83002 0.000237 0.017722 0.009762 8.19857 -0.00000 9.11161 -0.001993 -0.000000 -0.024597 18.13812 8.02780 9.11161 -0.001993 -0.000000 -0.024597 11.40489 -0.00000 13.75194 -0.001894 -0.000000 0.010885 1.46534 8.02780 13.75194 -0.001894 -0.000000 0.010885 19.60039 -0.00000 13.27552 0.006531 -0.000000 -0.005186 9.66084 8.02780 13.27552 0.006531 -0.000000 -0.005186 19.80470 -0.00000 9.10696 0.014580 -0.000000 0.020728 9.86515 8.02780 9.10696 0.014580 -0.000000 0.020728 5.23070 3.04247 13.32128 -0.000929 0.006757 0.007377 5.23070 13.01313 13.32128 -0.000929 -0.006757 0.007377 15.17025 11.07027 13.32128 -0.000929 0.006757 0.007377 15.17025 4.98533 13.32128 -0.000929 -0.006757 0.007377 14.15366 2.92076 9.62301 0.006459 0.006319 -0.008241 14.15366 13.13484 9.62301 0.006459 -0.006319 -0.008241 4.21411 10.94856 9.62301 0.006459 0.006319 -0.008241 4.21411 5.10704 9.62301 0.006459 -0.006319 -0.008241 8.50993 5.48403 8.06047 -0.016836 -0.021256 0.014931 8.50993 10.57157 8.06047 -0.016836 0.021256 0.014931 18.44948 13.51183 8.06047 -0.016836 -0.021256 0.014931 18.44948 2.54377 8.06047 -0.016836 0.021256 0.014931 9.86303 6.20734 16.33031 0.003234 0.001238 -0.009209 9.86303 9.84826 16.33031 0.003234 -0.001238 -0.009209 19.80258 14.23514 16.33031 0.003234 0.001238 -0.009209 19.80258 1.82046 16.33031 0.003234 -0.001238 -0.009209 9.79483 1.99473 12.47899 0.002174 -0.003571 0.005852 9.79483 14.06087 12.47899 0.002174 0.003571 0.005852 19.73438 10.02253 12.47899 0.002174 -0.003571 0.005852 19.73438 6.03307 12.47899 0.002174 0.003571 0.005852 10.11988 1.85515 9.49736 0.000786 0.005770 0.002521 10.11988 14.20045 9.49736 0.000786 -0.005770 0.002521 0.18033 9.88295 9.49736 0.000786 0.005770 0.002521 0.18033 6.17265 9.49736 0.000786 -0.005770 0.002521 5.85271 2.81583 10.33080 0.006415 0.008204 -0.004008 5.85271 13.23977 10.33080 0.006415 -0.008204 -0.004008 15.79226 10.84363 10.33080 0.006415 0.008204 -0.004008 15.79226 5.21197 10.33080 0.006415 -0.008204 -0.004008 13.41947 2.65618 12.53241 -0.002450 0.013045 0.004491 13.41947 13.39942 12.53241 -0.002450 -0.013045 0.004491 3.47992 10.68398 12.53241 -0.002450 0.013045 0.004491 3.47992 5.37162 12.53241 -0.002450 -0.013045 0.004491 17.45916 -0.00000 14.82803 0.003038 -0.000000 0.013050 7.51961 8.02780 14.82803 0.003038 -0.000000 0.013050 2.18520 -0.00000 7.45495 0.005327 -0.000000 0.018948 12.12475 8.02780 7.45495 0.005327 -0.000000 0.018948 19.61824 -0.00000 11.23884 0.013139 -0.000000 -0.004390 9.67869 8.02780 11.23884 0.013139 -0.000000 -0.004390 10.68477 -0.00000 15.65449 -0.006481 -0.000000 0.002883 0.74522 8.02780 15.65449 -0.006481 -0.000000 0.002883 14.62540 4.00674 11.62568 -0.005784 0.015052 0.004974 14.62540 12.04886 11.62568 -0.005784 -0.015052 0.004974 4.68585 12.03454 11.62568 -0.005784 0.015052 0.004974 4.68585 4.02106 11.62568 -0.005784 -0.015052 0.004974 9.95388 3.25841 10.93782 0.009008 -0.006595 0.012901 9.95388 12.79719 10.93782 0.009008 0.006595 0.012901 0.01433 11.28621 10.93782 0.009008 -0.006595 0.012901 0.01433 4.76939 10.93782 0.009008 0.006595 0.012901 10.68664 4.63360 15.40538 0.006090 -0.000143 0.001590 10.68664 11.42200 15.40538 0.006090 0.000143 0.001590 0.74709 12.66140 15.40538 0.006090 -0.000143 0.001590 0.74709 3.39420 15.40538 0.006090 0.000143 0.001590 7.55985 -0.00000 8.36502 0.002597 -0.000000 -0.007792 17.49940 8.02780 8.36502 0.002597 -0.000000 -0.007792 12.37174 -0.00000 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-0.000405 0.000331 15.04712 13.41761 9.35730 -0.007467 0.000405 0.000331 5.10757 10.66579 9.35730 -0.007467 -0.000405 0.000331 5.10757 5.38981 9.35730 -0.007467 0.000405 0.000331 6.11655 2.62865 13.56640 0.008159 -0.012451 -0.000795 6.11655 13.42695 13.56640 0.008159 0.012451 -0.000795 16.05610 10.65645 13.56640 0.008159 -0.012451 -0.000795 16.05610 5.39915 13.56640 0.008159 0.012451 -0.000795 13.61168 2.09023 9.64344 -0.005620 -0.004412 0.003567 13.61168 13.96537 9.64344 -0.005620 0.004412 0.003567 3.67213 10.11803 9.64344 -0.005620 -0.004412 0.003567 3.67213 5.93757 9.64344 -0.005620 0.004412 0.003567 8.25665 4.99903 8.87373 0.012508 0.009556 -0.034582 8.25665 11.05657 8.87373 0.012508 -0.009556 -0.034582 18.19620 13.02683 8.87373 0.012508 0.009556 -0.034582 18.19620 3.02877 8.87373 0.012508 -0.009556 -0.034582 8.95522 6.18738 16.82473 -0.004429 0.003012 -0.009234 8.95522 9.86822 16.82473 -0.004429 -0.003012 -0.009234 18.89477 14.21518 16.82473 -0.004429 0.003012 -0.009234 18.89477 1.84042 16.82473 -0.004429 -0.003012 -0.009234 9.40992 5.77430 8.29731 0.016422 0.007277 0.009074 9.40992 10.28130 8.29731 0.016422 -0.007277 0.009074 19.34947 13.80210 8.29731 0.016422 0.007277 0.009074 19.34947 2.25350 8.29731 0.016422 -0.007277 0.009074 10.47099 6.73390 16.87307 -0.005078 -0.011005 -0.013063 10.47099 9.32170 16.87307 -0.005078 0.011005 -0.013063 0.53144 14.76170 16.87307 -0.005078 -0.011005 -0.013063 0.53144 1.29390 16.87307 -0.005078 0.011005 -0.013063 8.89236 1.99379 12.97505 0.007866 -0.005915 0.003135 8.89236 14.06181 12.97505 0.007866 0.005915 0.003135 18.83191 10.02159 12.97505 0.007866 -0.005915 0.003135 18.83191 6.03401 12.97505 0.007866 0.005915 0.003135 10.94656 1.31410 9.47817 -0.011488 0.003939 0.005198 10.94656 14.74150 9.47817 -0.011488 -0.003939 0.005198 1.00701 9.34190 9.47817 -0.011488 0.003939 0.005198 1.00701 6.71370 9.47817 -0.011488 -0.003939 0.005198 10.44553 2.19261 13.19298 0.005263 0.006706 0.007541 10.44553 13.86299 13.19298 0.005263 -0.006706 0.007541 0.50598 10.22041 13.19298 0.005263 0.006706 0.007541 0.50598 5.83519 13.19298 0.005263 -0.006706 0.007541 9.37007 1.22175 9.29830 -0.013197 -0.015742 0.000165 9.37007 14.83385 9.29830 -0.013197 0.015742 0.000165 19.30962 9.24955 9.29830 -0.013197 -0.015742 0.000165 19.30962 6.80605 9.29830 -0.013197 0.015742 0.000165 5.95104 1.87076 10.64794 -0.001086 -0.004706 0.004099 5.95104 14.18484 10.64794 -0.001086 0.004706 0.004099 15.89059 9.89856 10.64794 -0.001086 -0.004706 0.004099 15.89059 6.15704 10.64794 -0.001086 0.004706 0.004099 13.85489 1.84050 12.88221 0.008066 -0.013562 0.009437 13.85489 14.21510 12.88221 0.008066 0.013562 0.009437 3.91534 9.86830 12.88221 0.008066 -0.013562 0.009437 3.91534 6.18730 12.88221 0.008066 0.013562 0.009437 6.76924 3.19645 10.35276 -0.004595 0.002201 0.001069 6.76924 12.85915 10.35276 -0.004595 -0.002201 0.001069 16.70879 11.22425 10.35276 -0.004595 0.002201 0.001069 16.70879 4.83135 10.35276 -0.004595 -0.002201 0.001069 12.77568 2.90925 13.26936 0.007828 0.014275 0.010636 12.77568 13.14635 13.26936 0.007828 -0.014275 0.010636 2.83613 10.93705 13.26936 0.007828 0.014275 0.010636 2.83613 5.11855 13.26936 0.007828 -0.014275 0.010636 16.52067 -0.00000 14.53793 -0.003782 -0.000000 -0.005668 6.58112 8.02780 14.53793 -0.003782 -0.000000 -0.005668 3.19972 -0.00000 7.43574 0.001165 -0.000000 0.000756 13.13927 8.02780 7.43574 0.001165 -0.000000 0.000756 17.47216 0.00000 15.81774 -0.006947 -0.000000 -0.022244 7.53261 8.02780 15.81774 -0.006947 0.000000 -0.022244 1.90998 0.00000 6.52257 -0.007564 -0.000000 -0.019562 11.84953 8.02780 6.52257 -0.007564 -0.000000 -0.019562 ----------------------------------------------------------------------------------- total drift: -0.105569 0.000000 0.008918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5264990064 eV energy without entropy= -1359.5264990064 energy(sigma->0) = -1359.52649901 d Force = 0.1308600E-02[ 0.246E-05, 0.261E-02] d Energy = 0.1324309E-02-0.157E-04 d Force =-0.7074442E+01[-0.708E+01,-0.707E+01] d Ewald =-0.7074441E+01-0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7764117E-03 (-0.5041773E-01) number of electron 1119.9999995 magnetization augmentation part 69.8079129 magnetization free energy = -0.134124242311E+04 energy without entropy= -0.134124242311E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9884051E-03 (-0.1226962E-02) number of electron 1119.9999995 magnetization augmentation part 69.8085469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 1.0088 free energy = -0.134124341151E+04 energy without entropy= -0.134124341151E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9629728E-04 (-0.4365408E-04) number of electron 1119.9999995 magnetization augmentation part 69.8079457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 1.0638 1.6841 free energy = -0.134124331521E+04 energy without entropy= -0.134124331521E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3637045E-04 (-0.2122719E-04) number of electron 1119.9999995 magnetization augmentation part 69.8078177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 2.1315 0.9536 0.9536 free energy = -0.134124327884E+04 energy without entropy= -0.134124327884E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.5126931E-05 (-0.3699132E-05) number of electron 1119.9999995 magnetization augmentation part 69.8078177 magnetization free energy = -0.134124327372E+04 energy without entropy= -0.134124327372E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7174 2 -38.7174 3 -39.8813 4 -39.8813 5 -39.1180 6 -39.1180 7 -39.6736 8 -39.6736 9 -38.2522 10 -38.2522 11 -38.2522 12 -38.2522 13 -40.1780 14 -40.1780 15 -40.1780 16 -40.1780 17 -98.0933 18 -98.0933 19 -98.0933 20 -98.0933 21 -99.1313 22 -99.1313 23 -99.1313 24 -99.1313 25 -99.1809 26 -99.1809 27 -99.1809 28 -99.1809 29 -98.0022 30 -98.0022 31 -98.0022 32 -98.0022 33 -95.4088 34 -95.4088 35 -95.4088 36 -95.4088 37 -97.2364 38 -97.2364 39 -97.6545 40 -97.6545 41 -97.3702 42 -97.3702 43 -97.8053 44 -97.8053 45 -96.7588 46 -96.7588 47 -96.7588 48 -96.7588 49 -77.4734 50 -77.4734 51 -77.4734 52 -77.4734 53 -77.7226 54 -77.7226 55 -77.7226 56 -77.7226 57 -77.4072 58 -77.4072 59 -77.4072 60 -77.4072 61 -77.7678 62 -77.7678 63 -77.7678 64 -77.7678 65 -77.7443 66 -77.7443 67 -77.7443 68 -77.7443 69 -79.1044 70 -79.1044 71 -79.1044 72 -79.1044 73 -78.6566 74 -78.6566 75 -78.6566 76 -78.6566 77 -78.2815 78 -78.2815 79 -78.2815 80 -78.2815 81 -78.7031 82 -78.7031 83 -78.7031 84 -78.7031 85 -78.7777 86 -78.7777 87 -78.7777 88 -78.7777 89 -78.8038 90 -78.8038 91 -78.8038 92 -78.8038 93 -77.7903 94 -77.7903 95 -77.7903 96 -77.7903 97 -77.8598 98 -77.8598 99 -77.8598 100 -77.8598 101 -78.9163 102 -78.9163 103 -78.9163 104 -78.9163 105 -78.9547 106 -78.9547 107 -78.9547 108 -78.9547 109 -77.4356 110 -77.4356 111 -77.4356 112 -77.4356 113 -79.5393 114 -79.5393 115 -79.1401 116 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0.005947 -0.013604 -0.002387 17.45927 -0.00000 14.82784 -0.009676 -0.000000 0.008162 7.51972 8.02780 14.82784 -0.009676 -0.000000 0.008162 2.18537 -0.00000 7.45502 -0.008689 -0.000000 0.003610 12.12492 8.02780 7.45502 -0.008689 -0.000000 0.003610 19.61891 -0.00000 11.23867 0.005852 -0.000000 -0.006840 9.67936 8.02780 11.23867 0.005852 -0.000000 -0.006840 10.68375 -0.00000 15.65436 0.022071 -0.000000 0.014532 0.74420 8.02780 15.65436 0.022071 -0.000000 0.014532 14.62520 4.00745 11.62587 -0.002513 0.007603 0.004128 14.62520 12.04815 11.62587 -0.002513 -0.007603 0.004128 4.68565 12.03525 11.62587 -0.002513 0.007603 0.004128 4.68565 4.02035 11.62587 -0.002513 -0.007603 0.004128 9.95428 3.25815 10.93843 0.007092 -0.006076 0.005025 9.95428 12.79745 10.93843 0.007092 0.006076 0.005025 0.01473 11.28595 10.93843 0.007092 -0.006076 0.005025 0.01473 4.76965 10.93843 0.007092 0.006076 0.005025 10.68679 4.63357 15.40535 0.001133 -0.000367 -0.001179 10.68679 11.42203 15.40535 0.001133 0.000367 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10.94613 14.74136 9.47842 -0.007247 -0.001240 0.004066 1.00658 9.34204 9.47842 -0.007247 0.001240 0.004066 1.00658 6.71356 9.47842 -0.007247 -0.001240 0.004066 10.44565 2.19289 13.19328 0.006037 0.005800 0.006818 10.44565 13.86271 13.19328 0.006037 -0.005800 0.006818 0.50610 10.22069 13.19328 0.006037 0.005800 0.006818 0.50610 5.83491 13.19328 0.006037 -0.005800 0.006818 9.36980 1.22131 9.29841 -0.011561 -0.012218 -0.000553 9.36980 14.83429 9.29841 -0.011561 0.012218 -0.000553 19.30935 9.24911 9.29841 -0.011561 -0.012218 -0.000553 19.30935 6.80649 9.29841 -0.011561 0.012218 -0.000553 5.95092 1.87076 10.64806 0.001777 -0.001971 0.001733 5.95092 14.18484 10.64806 0.001777 0.001971 0.001733 15.89047 9.89856 10.64806 0.001777 -0.001971 0.001733 15.89047 6.15704 10.64806 0.001777 0.001971 0.001733 13.85507 1.84029 12.88239 0.002962 -0.007084 0.009639 13.85507 14.21531 12.88239 0.002962 0.007084 0.009639 3.91552 9.86809 12.88239 0.002962 -0.007084 0.009639 3.91552 6.18751 12.88239 0.002962 0.007084 0.009639 6.76918 3.19667 10.35281 0.001153 0.002417 0.000991 6.76918 12.85893 10.35281 0.001153 -0.002417 0.000991 16.70873 11.22447 10.35281 0.001153 0.002417 0.000991 16.70873 4.83113 10.35281 0.001153 -0.002417 0.000991 12.77602 2.90999 13.26982 0.006945 0.009238 0.012975 12.77602 13.14561 13.26982 0.006945 -0.009238 0.012975 2.83647 10.93779 13.26982 0.006945 0.009238 0.012975 2.83647 5.11781 13.26982 0.006945 -0.009238 0.012975 16.52052 -0.00000 14.53774 0.006598 -0.000000 -0.004419 6.58097 8.02780 14.53774 0.006598 -0.000000 -0.004419 3.19969 -0.00000 7.43584 0.007402 -0.000000 -0.001201 13.13924 8.02780 7.43584 0.007402 -0.000000 -0.001201 17.47181 0.00000 15.81745 -0.004766 -0.000000 -0.018204 7.53226 8.02780 15.81745 -0.004766 -0.000000 -0.018204 1.90980 0.00000 6.52239 -0.001312 -0.000000 -0.003719 11.84935 8.02780 6.52239 -0.001312 0.000000 -0.003719 ----------------------------------------------------------------------------------- total drift: -0.096690 0.000000 0.034247 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5283850777 eV energy without entropy= -1359.5283850777 energy(sigma->0) = -1359.52838508 d Force = 0.1904727E-02[ 0.849E-03, 0.296E-02] d Energy = 0.1886071E-02 0.187E-04 d Force = 0.6404483E+01[ 0.641E+01, 0.640E+01] d Ewald = 0.6404482E+01 0.987E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001886 1 .order -0.001905 -0.002960 -0.000849 (g-gl).g = 0.629E-02 g.g = 0.629E-02 gl.gl = 0.645E-02 g(Force) = 0.629E-02 g(Stress)= 0.000E+00 ortho =-0.528E-05 gamma = 0.97557 trial = 0.47115 opt step = 0.66070 (harmonic = 0.66070) maximal distance =0.00181233 next E = -1359.528575 (d E = -0.00208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.9169633E-04 (-0.8143641E-02) number of electron 1119.9999995 magnetization augmentation part 69.8076029 magnetization free energy = -0.134124318715E+04 energy without entropy= -0.134124318715E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1639848E-03 (-0.2024953E-03) number of electron 1119.9999995 magnetization augmentation part 69.8078821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0383 1.0383 free energy = -0.134124335113E+04 energy without entropy= -0.134124335113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1798388E-04 (-0.6149172E-05) number of electron 1119.9999995 magnetization augmentation part 69.8076489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 1.0280 1.8210 free energy = -0.134124333315E+04 energy without entropy= -0.134124333315E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.6570321E-05 (-0.3055804E-05) number of electron 1119.9999995 magnetization augmentation part 69.8076489 magnetization free energy = -0.134124332658E+04 energy without entropy= -0.134124332658E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7157 2 -38.7157 3 -39.8808 4 -39.8808 5 -39.1196 6 -39.1196 7 -39.6772 8 -39.6772 9 -38.2520 10 -38.2520 11 -38.2520 12 -38.2520 13 -40.1774 14 -40.1774 15 -40.1774 16 -40.1774 17 -98.0954 18 -98.0954 19 -98.0954 20 -98.0954 21 -99.1301 22 -99.1301 23 -99.1301 24 -99.1301 25 -99.1807 26 -99.1807 27 -99.1807 28 -99.1807 29 -98.0021 30 -98.0021 31 -98.0021 32 -98.0021 33 -95.4090 34 -95.4090 35 -95.4090 36 -95.4090 37 -97.2358 38 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5285419923 eV energy without entropy= -1359.5285419923 energy(sigma->0) = -1359.52854199 d Force = 0.1543560E-03[-0.330E-04, 0.342E-03] d Energy = 0.1569146E-03-0.256E-05 d Force = 0.2578511E+01[ 0.258E+01, 0.258E+01] d Ewald = 0.2578513E+01-0.138E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6107061E-03 (-0.2866384E-01) number of electron 1119.9999994 magnetization augmentation part 69.8077652 magnetization free energy = -0.134124394385E+04 energy without entropy= -0.134124394385E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5895954E-03 (-0.6631233E-03) number of electron 1119.9999994 magnetization augmentation part 69.8076961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0022 1.0022 free energy = -0.134124453345E+04 energy without entropy= -0.134124453345E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4253323E-04 (-0.1720805E-04) number of electron 1119.9999994 magnetization augmentation part 69.8076882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 1.0222 1.8921 free energy = -0.134124449092E+04 energy without entropy= -0.134124449092E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1054304E-04 (-0.1005812E-04) number of electron 1119.9999994 magnetization augmentation part 69.8077328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.1376 0.9689 0.9689 free energy = -0.134124448037E+04 energy without entropy= -0.134124448037E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1923618E-06 (-0.1724024E-05) number of electron 1119.9999994 magnetization augmentation part 69.8077328 magnetization free energy = -0.134124448057E+04 energy without entropy= -0.134124448057E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7150 2 -38.7150 3 -39.8819 4 -39.8819 5 -39.1230 6 -39.1230 7 -39.6782 8 -39.6782 9 -38.2504 10 -38.2504 11 -38.2504 12 -38.2504 13 -40.1769 14 -40.1769 15 -40.1769 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0.006248 0.006256 13.85528 14.21559 12.88271 -0.005038 -0.006248 0.006256 3.91573 9.86781 12.88271 -0.005038 0.006248 0.006256 3.91573 6.18779 12.88271 -0.005038 -0.006248 0.006256 6.76916 3.19693 10.35287 0.003285 0.001158 0.000982 6.76916 12.85867 10.35287 0.003285 -0.001158 0.000982 16.70871 11.22473 10.35287 0.003285 0.001158 0.000982 16.70871 4.83087 10.35287 0.003285 -0.001158 0.000982 12.77645 2.91084 13.27047 0.008493 0.003555 0.011416 12.77645 13.14476 13.27047 0.008493 -0.003555 0.011416 2.83690 10.93864 13.27047 0.008493 0.003555 0.011416 2.83690 5.11696 13.27047 0.008493 -0.003555 0.011416 16.52049 0.00000 14.53749 0.007260 0.000000 -0.005173 6.58094 8.02780 14.53749 0.007260 0.000000 -0.005173 3.19978 0.00000 7.43593 0.005668 0.000000 -0.002131 13.13933 8.02780 7.43593 0.005668 0.000000 -0.002131 17.47140 0.00000 15.81695 -0.002936 0.000000 -0.003833 7.53185 8.02780 15.81695 -0.002936 0.000000 -0.003833 1.90963 0.00000 6.52224 0.002944 0.000000 0.007598 11.84918 8.02780 6.52224 0.002944 0.000000 0.007598 ----------------------------------------------------------------------------------- total drift: -0.100263 0.000000 -0.002365 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5301519925 eV energy without entropy= -1359.5301519925 energy(sigma->0) = -1359.53015199 d Force = 0.1585667E-02[ 0.134E-02, 0.184E-02] d Energy = 0.1610000E-02-0.243E-04 d Force = 0.4570565E+01[ 0.457E+01, 0.457E+01] d Ewald = 0.4570563E+01 0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001610 1 .order -0.001586 -0.001835 -0.001336 (g-gl).g = 0.758E-02 g.g = 0.751E-02 gl.gl = 0.629E-02 g(Force) = 0.751E-02 g(Stress)= 0.000E+00 ortho =-0.174E-03 gamma = 1.20591 trial = 0.25133 opt step = 0.92325 (harmonic = 0.92325) maximal distance =0.00438932 next E = -1359.531913 (d E = -0.00337) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3445146E-02 (-0.2047445E+00) number of electron 1119.9999991 magnetization augmentation part 69.8082331 magnetization free energy = -0.134124103523E+04 energy without entropy= -0.134124103523E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4245913E-02 (-0.4738017E-02) number of electron 1119.9999991 magnetization augmentation part 69.8082350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0099 1.0099 free energy = -0.134124528114E+04 energy without entropy= -0.134124528114E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3219142E-03 (-0.1223321E-03) number of electron 1119.9999991 magnetization augmentation part 69.8079678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 1.0195 1.9392 free energy = -0.134124495923E+04 energy without entropy= -0.134124495923E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1013790E-03 (-0.7341396E-04) number of electron 1119.9999991 magnetization augmentation part 69.8080105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 2.1508 0.9712 0.9712 free energy = -0.134124485785E+04 energy without entropy= -0.134124485785E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6345537E-05 (-0.1506489E-04) number of electron 1119.9999991 magnetization augmentation part 69.8079121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 2.3872 1.0365 1.0365 0.7709 free energy = -0.134124485150E+04 energy without entropy= -0.134124485150E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1295441E-05 (-0.4272837E-05) number of electron 1119.9999991 magnetization augmentation part 69.8079121 magnetization free energy = -0.134124485021E+04 energy without entropy= -0.134124485021E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7150 2 -38.7150 3 -39.8862 4 -39.8862 5 -39.1319 6 -39.1319 7 -39.6761 8 -39.6761 9 -38.2451 10 -38.2451 11 -38.2451 12 -38.2451 13 -40.1765 14 -40.1765 15 -40.1765 16 -40.1765 17 -98.0894 18 -98.0894 19 -98.0894 20 -98.0894 21 -99.1242 22 -99.1242 23 -99.1242 24 -99.1242 25 -99.1879 26 -99.1879 27 -99.1879 28 -99.1879 29 -98.0078 30 -98.0078 31 -98.0078 32 -98.0078 33 -95.4078 34 -95.4078 35 -95.4078 36 -95.4078 37 -97.2389 38 -97.2389 39 -97.6597 40 -97.6597 41 -97.3771 42 -97.3771 43 -97.8009 44 -97.8009 45 -96.7651 46 -96.7651 47 -96.7651 48 -96.7651 49 -77.4855 50 -77.4855 51 -77.4855 52 -77.4855 53 -77.7270 54 -77.7270 55 -77.7270 56 -77.7270 57 -77.3927 58 -77.3927 59 -77.3927 60 -77.3927 61 -77.7632 62 -77.7632 63 -77.7632 64 -77.7632 65 -77.7381 66 -77.7381 67 -77.7381 68 -77.7381 69 -79.0974 70 -79.0974 71 -79.0974 72 -79.0974 73 -78.6623 74 -78.6623 75 -78.6623 76 -78.6623 77 -78.2678 78 -78.2678 79 -78.2678 80 -78.2678 81 -78.6919 82 -78.6919 83 -78.6919 84 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0.005788 0.005099 16.52058 0.00000 14.53704 -0.001784 -0.000000 -0.008475 6.58103 8.02780 14.53704 -0.001784 -0.000000 -0.008475 3.20005 0.00000 7.43604 -0.005442 -0.000000 -0.002783 13.13960 8.02780 7.43604 -0.005442 -0.000000 -0.002783 17.47068 0.00000 15.81593 -0.000932 -0.000000 0.030216 7.53113 8.02780 15.81593 -0.000932 -0.000000 0.030216 1.90936 0.00000 6.52202 0.007526 -0.000000 0.020567 11.84891 8.02780 6.52202 0.007526 -0.000000 0.020567 ----------------------------------------------------------------------------------- total drift: -0.076586 0.000000 -0.032264 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5317357095 eV energy without entropy= -1359.5317357095 energy(sigma->0) = -1359.53173571 d Force = 0.1572081E-02[-0.427E-03, 0.357E-02] d Energy = 0.1583717E-02-0.116E-04 d Force = 0.1224736E+02[ 0.123E+02, 0.122E+02] d Ewald = 0.1224735E+02 0.495E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6864240E-03 (-0.1394418E-01) number of electron 1119.9999990 magnetization augmentation part 69.8079771 magnetization free energy = -0.134124553793E+04 energy without entropy= -0.134124553793E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2946665E-03 (-0.3305318E-03) number of electron 1119.9999990 magnetization augmentation part 69.8081054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 0.9870 free energy = -0.134124583259E+04 energy without entropy= -0.134124583259E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1409740E-04 (-0.7722270E-05) number of electron 1119.9999990 magnetization augmentation part 69.8079941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 1.0908 1.6303 free energy = -0.134124581849E+04 energy without entropy= -0.134124581849E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1908440E-05 (-0.4089178E-05) number of electron 1119.9999990 magnetization augmentation part 69.8079941 magnetization free energy = -0.134124581659E+04 energy without entropy= -0.134124581659E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7154 2 -38.7154 3 -39.8866 4 -39.8866 5 -39.1338 6 -39.1338 7 -39.6760 8 -39.6760 9 -38.2446 10 -38.2446 11 -38.2446 12 -38.2446 13 -40.1767 14 -40.1767 15 -40.1767 16 -40.1767 17 -98.0887 18 -98.0887 19 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10.94041 0.005023 -0.003288 -0.011818 0.01635 4.77079 10.94041 0.005023 0.003288 -0.011818 10.68718 4.63341 15.40511 -0.013428 -0.009158 -0.008449 10.68718 11.42219 15.40511 -0.013428 0.009158 -0.008449 0.74763 12.66121 15.40511 -0.013428 -0.009158 -0.008449 0.74763 3.39439 15.40511 -0.013428 0.009158 -0.008449 7.55945 0.00000 8.36190 -0.004930 -0.000000 -0.011505 17.49900 8.02780 8.36190 -0.004930 -0.000000 -0.011505 12.37268 0.00000 13.57770 0.023203 -0.000000 0.020006 2.43313 8.02780 13.57770 0.023203 -0.000000 0.020006 7.60398 0.00000 9.92404 0.001903 -0.000000 -0.016010 17.54353 8.02780 9.92404 0.001903 -0.000000 -0.016010 10.90270 0.00000 12.92305 0.003341 -0.000000 -0.000526 0.96315 8.02780 12.92305 0.003341 -0.000000 -0.000526 18.80244 0.00000 13.88151 -0.012806 -0.000000 -0.005258 8.86290 8.02780 13.88151 -0.012806 -0.000000 -0.005258 0.75721 0.00000 8.57500 -0.030412 -0.000000 0.014769 10.69676 8.02780 8.57500 -0.030412 -0.000000 0.014769 0.50788 0.00000 13.84810 0.012572 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12.88349 -0.020763 0.034090 -0.002813 13.85564 14.21611 12.88349 -0.020763 -0.034090 -0.002813 3.91609 9.86729 12.88349 -0.020763 0.034090 -0.002813 3.91609 6.18831 12.88349 -0.020763 -0.034090 -0.002813 6.76918 3.19748 10.35303 0.000998 -0.004303 0.000676 6.76918 12.85812 10.35303 0.000998 0.004303 0.000676 16.70873 11.22528 10.35303 0.000998 -0.004303 0.000676 16.70873 4.83032 10.35303 0.000998 0.004303 0.000676 12.77749 2.91268 13.27205 0.014813 -0.008246 0.002433 12.77749 13.14292 13.27205 0.014813 0.008246 0.002433 2.83794 10.94048 13.27205 0.014813 -0.008246 0.002433 2.83794 5.11512 13.27205 0.014813 0.008246 0.002433 16.52059 0.00000 14.53690 -0.005272 -0.000000 -0.009941 6.58104 8.02780 14.53690 -0.005272 0.000000 -0.009941 3.20009 0.00000 7.43605 -0.008593 -0.000000 -0.003102 13.13964 8.02780 7.43605 -0.008593 -0.000000 -0.003102 17.47049 0.00000 15.81579 -0.000398 -0.000000 0.028191 7.53094 8.02780 15.81579 -0.000398 -0.000000 0.028191 1.90932 0.00000 6.52205 0.006507 -0.000000 0.016390 11.84887 8.02780 6.52205 0.006507 0.000000 0.016390 ----------------------------------------------------------------------------------- total drift: -0.075356 0.000000 -0.038274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5327969785 eV energy without entropy= -1359.5327969785 energy(sigma->0) = -1359.53279698 d Force = 0.1022866E-02[ 0.937E-03, 0.111E-02] d Energy = 0.1061269E-02-0.384E-04 d Force = 0.3689146E+01[ 0.369E+01, 0.369E+01] d Ewald = 0.3689146E+01 0.707E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001061 1 .order -0.001023 -0.001109 -0.000937 (g-gl).g = 0.157E-01 g.g = 0.154E-01 gl.gl = 0.751E-02 g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho =-0.636E-03 gamma = 2.09206 trial = 0.07901 opt step = 0.31605 (harmonic = 0.51068) maximal distance =0.00345625 next E = -1359.535318 (d E = -0.00358) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3674550E-03 (-0.1252146E+00) number of electron 1119.9999987 magnetization augmentation part 69.8083529 magnetization free energy = -0.134124545104E+04 energy without entropy= -0.134124545104E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2642698E-02 (-0.2964720E-02) number of electron 1119.9999987 magnetization augmentation part 69.8088029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9607 0.9607 free energy = -0.134124809374E+04 energy without entropy= -0.134124809374E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1534441E-03 (-0.7163962E-04) number of electron 1119.9999987 magnetization augmentation part 69.8083186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 1.1100 1.5726 free energy = -0.134124794029E+04 energy without entropy= -0.134124794029E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4362802E-04 (-0.4340579E-04) number of electron 1119.9999987 magnetization augmentation part 69.8080678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.7948 1.0133 1.0133 free energy = -0.134124789667E+04 energy without entropy= -0.134124789667E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2433357E-05 (-0.8055233E-05) number of electron 1119.9999987 magnetization augmentation part 69.8080678 magnetization free energy = -0.134124789423E+04 energy without entropy= -0.134124789423E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7161 2 -38.7161 3 -39.8879 4 -39.8879 5 -39.1368 6 -39.1368 7 -39.6769 8 -39.6769 9 -38.2444 10 -38.2444 11 -38.2444 12 -38.2444 13 -40.1771 14 -40.1771 15 -40.1771 16 -40.1771 17 -98.0857 18 -98.0857 19 -98.0857 20 -98.0857 21 -99.1223 22 -99.1223 23 -99.1223 24 -99.1223 25 -99.1932 26 -99.1932 27 -99.1932 28 -99.1932 29 -98.0106 30 -98.0106 31 -98.0106 32 -98.0106 33 -95.4082 34 -95.4082 35 -95.4082 36 -95.4082 37 -97.2414 38 -97.2414 39 -97.6622 40 -97.6622 41 -97.3795 42 -97.3795 43 -97.7992 44 -97.7992 45 -96.7678 46 -96.7678 47 -96.7678 48 -96.7678 49 -77.4837 50 -77.4837 51 -77.4837 52 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10.35313 -0.003375 0.008797 0.000115 16.70876 11.22559 10.35313 -0.003375 -0.008797 0.000115 16.70876 4.83001 10.35313 -0.003375 0.008797 0.000115 12.77823 2.91371 13.27303 0.019516 -0.015109 -0.004507 12.77823 13.14189 13.27303 0.019516 0.015109 -0.004507 2.83868 10.94151 13.27303 0.019516 -0.015109 -0.004507 2.83868 5.11409 13.27303 0.019516 0.015109 -0.004507 16.52064 -0.00000 14.53647 -0.016410 0.000000 -0.014789 6.58109 8.02780 14.53647 -0.016410 0.000000 -0.014789 3.20022 -0.00000 7.43610 -0.017887 0.000000 -0.004232 13.13977 8.02780 7.43610 -0.017887 0.000000 -0.004232 17.46995 -0.00000 15.81538 0.001212 0.000000 0.022103 7.53040 8.02780 15.81538 0.001212 0.000000 0.022103 1.90921 -0.00000 6.52212 0.003597 -0.000000 0.003743 11.84876 8.02780 6.52212 0.003597 -0.000000 0.003743 ----------------------------------------------------------------------------------- total drift: -0.092844 0.000000 -0.012351 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5351562221 eV energy without entropy= -1359.5351562221 energy(sigma->0) = -1359.53515622 d Force = 0.2297064E-02[ 0.178E-02, 0.281E-02] d Energy = 0.2359244E-02-0.622E-04 d Force = 0.1108862E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1108861E+02 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9505053E-02 (-0.4997794E+00) number of electron 1119.9999980 magnetization augmentation part 69.8089173 magnetization free energy = -0.134123839161E+04 energy without entropy= -0.134123839161E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1059736E-01 (-0.1180050E-01) number of electron 1119.9999980 magnetization augmentation part 69.8101728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 free energy = -0.134124898897E+04 energy without entropy= -0.134124898897E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6059383E-03 (-0.2809114E-03) number of electron 1119.9999980 magnetization augmentation part 69.8088508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 1.1084 1.5815 free energy = -0.134124838303E+04 energy without entropy= -0.134124838303E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1953865E-03 (-0.1673330E-03) number of electron 1119.9999980 magnetization augmentation part 69.8082292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.7928 1.0158 1.0158 free energy = -0.134124818765E+04 energy without entropy= -0.134124818765E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1447096E-04 (-0.3169656E-04) number of electron 1119.9999980 magnetization augmentation part 69.8084174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 2.3888 1.0846 1.0846 0.8231 free energy = -0.134124817317E+04 energy without entropy= -0.134124817317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5709604E-05 (-0.7430267E-05) number of electron 1119.9999980 magnetization augmentation part 69.8084174 magnetization free energy = -0.134124817888E+04 energy without entropy= -0.134124817888E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7177 2 -38.7177 3 -39.8906 4 -39.8906 5 -39.1432 6 -39.1432 7 -39.6790 8 -39.6790 9 -38.2440 10 -38.2440 11 -38.2440 12 -38.2440 13 -40.1781 14 -40.1781 15 -40.1781 16 -40.1781 17 -98.0794 18 -98.0794 19 -98.0794 20 -98.0794 21 -99.1199 22 -99.1199 23 -99.1199 24 -99.1199 25 -99.2014 26 -99.2014 27 -99.2014 28 -99.2014 29 -98.0138 30 -98.0138 31 -98.0138 32 -98.0138 33 -95.4097 34 -95.4097 35 -95.4097 36 -95.4097 37 -97.2447 38 -97.2447 39 -97.6658 40 -97.6658 41 -97.3825 42 -97.3825 43 -97.7973 44 -97.7973 45 -96.7713 46 -96.7713 47 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5359900241 eV energy without entropy= -1359.5359900241 energy(sigma->0) = -1359.53599002 d Force = 0.7485451E-03[-0.207E-02, 0.357E-02] d Energy = 0.8338020E-03-0.853E-04 d Force = 0.2227260E+02[ 0.223E+02, 0.222E+02] d Ewald = 0.2227258E+02 0.173E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.7970200E-03 (-0.6723792E-01) number of electron 1119.9999983 magnetization augmentation part 69.8082372 magnetization free energy = -0.134124737615E+04 energy without entropy= -0.134124737615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1415212E-02 (-0.1584104E-02) number of electron 1119.9999983 magnetization augmentation part 69.8080893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 0.9423 free energy = -0.134124879137E+04 energy without entropy= -0.134124879137E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7915733E-04 (-0.3819010E-04) number of electron 1119.9999983 magnetization augmentation part 69.8081846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3248 1.1421 1.5075 free energy = -0.134124871221E+04 energy without entropy= -0.134124871221E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1786197E-04 (-0.2319761E-04) number of electron 1119.9999983 magnetization augmentation part 69.8083369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 1.7643 1.0243 1.0243 free energy = -0.134124869435E+04 energy without entropy= -0.134124869435E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7266790E-06 (-0.3971728E-05) number of electron 1119.9999983 magnetization augmentation part 69.8083369 magnetization free energy = -0.134124869507E+04 energy without entropy= -0.134124869507E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7177 2 -38.7177 3 -39.8896 4 -39.8896 5 -39.1429 6 -39.1429 7 -39.6784 8 -39.6784 9 -38.2441 10 -38.2441 11 -38.2441 12 -38.2441 13 -40.1782 14 -40.1782 15 -40.1782 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0.000000 0.015068 1.90907 -0.00000 6.52222 -0.000390 -0.000000 -0.012106 11.84862 8.02780 6.52222 -0.000390 -0.000000 -0.012106 ----------------------------------------------------------------------------------- total drift: -0.062373 0.000000 -0.011881 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5363068324 eV energy without entropy= -1359.5363068324 energy(sigma->0) = -1359.53630683 d Force = 0.3653592E-03[-0.287E-04, 0.759E-03] d Energy = 0.3168082E-03 0.486E-04 d Force =-0.8191984E+01[-0.818E+01,-0.820E+01] d Ewald =-0.8191982E+01-0.184E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1164227E-02 (-0.6863265E-01) number of electron 1119.9999981 magnetization augmentation part 69.8083036 magnetization free energy = -0.134124985857E+04 energy without entropy= -0.134124985857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1449992E-02 (-0.1664348E-02) number of electron 1119.9999981 magnetization augmentation part 69.8096099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 0.8945 free energy = -0.134125130857E+04 energy without entropy= -0.134125130857E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8466213E-04 (-0.4483165E-04) number of electron 1119.9999981 magnetization augmentation part 69.8090538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3503 1.0129 1.6877 free energy = -0.134125122390E+04 energy without entropy= -0.134125122390E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2611325E-04 (-0.3468042E-04) number of electron 1119.9999981 magnetization augmentation part 69.8083826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 2.0404 0.8866 0.8866 free energy = -0.134125119779E+04 energy without entropy= -0.134125119779E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1829278E-05 (-0.5970755E-05) number of electron 1119.9999981 magnetization augmentation part 69.8083826 magnetization free energy = -0.134125119596E+04 energy without entropy= -0.134125119596E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7172 2 -38.7172 3 -39.8917 4 -39.8917 5 -39.1428 6 -39.1428 7 -39.6788 8 -39.6788 9 -38.2425 10 -38.2425 11 -38.2425 12 -38.2425 13 -40.1790 14 -40.1790 15 -40.1790 16 -40.1790 17 -98.0838 18 -98.0838 19 -98.0838 20 -98.0838 21 -99.1205 22 -99.1205 23 -99.1205 24 -99.1205 25 -99.1984 26 -99.1984 27 -99.1984 28 -99.1984 29 -98.0124 30 -98.0124 31 -98.0124 32 -98.0124 33 -95.4089 34 -95.4089 35 -95.4089 36 -95.4089 37 -97.2439 38 -97.2439 39 -97.6662 40 -97.6662 41 -97.3818 42 -97.3818 43 -97.7972 44 -97.7972 45 -96.7707 46 -96.7707 47 -96.7707 48 -96.7707 49 -77.4828 50 -77.4828 51 -77.4828 52 -77.4828 53 -77.7342 54 -77.7342 55 -77.7342 56 -77.7342 57 -77.3969 58 -77.3969 59 -77.3969 60 -77.3969 61 -77.7665 62 -77.7665 63 -77.7665 64 -77.7665 65 -77.7414 66 -77.7414 67 -77.7414 68 -77.7414 69 -79.0957 70 -79.0957 71 -79.0957 72 -79.0957 73 -78.6728 74 -78.6728 75 -78.6728 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13.15795 5.32374 11.14825 -0.034036 0.021290 0.026101 13.15795 10.73186 11.14825 -0.034036 -0.021290 0.026101 3.21840 13.35154 11.14825 -0.034036 0.021290 0.026101 3.21840 2.70406 11.14825 -0.034036 -0.021290 0.026101 13.86406 2.74240 15.83500 -0.008939 0.017820 -0.008851 13.86406 13.31320 15.83500 -0.008939 -0.017820 -0.008851 3.92451 10.77020 15.83500 -0.008939 0.017820 -0.008851 3.92451 5.28540 15.83500 -0.008939 -0.017820 -0.008851 8.19994 -0.00000 9.10309 -0.000844 -0.000000 -0.011452 18.13949 8.02780 9.10309 -0.000844 -0.000000 -0.011452 11.40651 -0.00000 13.76272 -0.002059 0.000000 0.012115 1.46696 8.02780 13.76272 -0.002059 0.000000 0.012115 19.60134 -0.00000 13.27242 0.011151 -0.000000 -0.000701 9.66179 8.02780 13.27242 0.011151 -0.000000 -0.000701 19.80437 -0.00000 9.10419 0.008643 0.000000 -0.010704 9.86482 8.02780 9.10419 0.008643 0.000000 -0.010704 5.23488 3.04447 13.32420 -0.001121 -0.018817 0.003267 5.23488 13.01113 13.32420 -0.001121 0.018817 0.003267 15.17443 11.07227 13.32420 -0.001121 -0.018817 0.003267 15.17443 4.98333 13.32420 -0.001121 0.018817 0.003267 14.15218 2.92165 9.62009 0.000945 -0.001075 0.002167 14.15218 13.13395 9.62009 0.000945 0.001075 0.002167 4.21263 10.94945 9.62009 0.000945 -0.001075 0.002167 4.21263 5.10615 9.62009 0.000945 0.001075 0.002167 8.51313 5.48326 8.05729 -0.006032 -0.014561 0.011989 8.51313 10.57234 8.05729 -0.006032 0.014561 0.011989 18.45268 13.51106 8.05729 -0.006032 -0.014561 0.011989 18.45268 2.54454 8.05729 -0.006032 0.014561 0.011989 9.86165 6.20644 16.32440 -0.006818 0.013106 0.003276 9.86165 9.84916 16.32440 -0.006818 -0.013106 0.003276 19.80120 14.23424 16.32440 -0.006818 0.013106 0.003276 19.80120 1.82136 16.32440 -0.006818 -0.013106 0.003276 9.79802 1.99307 12.48262 0.021513 -0.005231 0.001650 9.79802 14.06253 12.48262 0.021513 0.005231 0.001650 19.73757 10.02087 12.48262 0.021513 -0.005231 0.001650 19.73757 6.03473 12.48262 0.021513 0.005231 0.001650 10.11461 1.85484 9.49789 0.004654 -0.010189 0.013517 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-0.000000 0.039736 14.62430 4.01209 11.62764 0.024052 -0.029912 -0.003677 14.62430 12.04351 11.62764 0.024052 0.029912 -0.003677 4.68475 12.03989 11.62764 0.024052 -0.029912 -0.003677 4.68475 4.01571 11.62764 0.024052 0.029912 -0.003677 9.95802 3.25545 10.94228 -0.000916 -0.012890 -0.013719 9.95802 12.80015 10.94228 -0.000916 0.012890 -0.013719 0.01847 11.28325 10.94228 -0.000916 -0.012890 -0.013719 0.01847 4.77235 10.94228 -0.000916 0.012890 -0.013719 10.68711 4.63282 15.40449 -0.014212 -0.016457 -0.009310 10.68711 11.42278 15.40449 -0.014212 0.016457 -0.009310 0.74756 12.66062 15.40449 -0.014212 -0.016457 -0.009310 0.74756 3.39498 15.40449 -0.014212 0.016457 -0.009310 7.55886 -0.00000 8.35842 0.004215 -0.000000 0.000854 17.49841 8.02780 8.35842 0.004215 0.000000 0.000854 12.37420 -0.00000 13.58549 0.003798 -0.000000 0.019099 2.43465 8.02780 13.58549 0.003798 -0.000000 0.019099 7.60698 -0.00000 9.92107 -0.007646 -0.000000 -0.018614 17.54653 8.02780 9.92107 -0.007646 -0.000000 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2.62375 13.56527 0.010252 0.003989 0.001412 6.11889 13.43185 13.56527 0.010252 -0.003989 0.001412 16.05844 10.65155 13.56527 0.010252 0.003989 0.001412 16.05844 5.40405 13.56527 0.010252 -0.003989 0.001412 13.61047 2.09104 9.64496 -0.007815 0.002055 -0.005002 13.61047 13.96456 9.64496 -0.007815 -0.002055 -0.005002 3.67092 10.11884 9.64496 -0.007815 0.002055 -0.005002 3.67092 5.93676 9.64496 -0.007815 -0.002055 -0.005002 8.25887 4.99634 8.86861 -0.001189 -0.001863 -0.018823 8.25887 11.05926 8.86861 -0.001189 0.001863 -0.018823 18.19842 13.02414 8.86861 -0.001189 -0.001863 -0.018823 18.19842 3.03146 8.86861 -0.001189 0.001863 -0.018823 8.95362 6.18859 16.81930 -0.001886 -0.007285 -0.013784 8.95362 9.86701 16.81930 -0.001886 0.007285 -0.013784 18.89317 14.21639 16.81930 -0.001886 -0.007285 -0.013784 18.89317 1.83921 16.81930 -0.001886 0.007285 -0.013784 9.41088 5.77574 8.30003 0.017728 0.013938 -0.000730 9.41088 10.27986 8.30003 0.017728 -0.013938 -0.000730 19.35043 13.80354 8.30003 0.017728 0.013938 -0.000730 19.35043 2.25206 8.30003 0.017728 -0.013938 -0.000730 10.47059 6.73052 16.86833 -0.002020 -0.001687 -0.008134 10.47059 9.32508 16.86833 -0.002020 0.001687 -0.008134 0.53104 14.75832 16.86833 -0.002020 -0.001687 -0.008134 0.53104 1.29728 16.86833 -0.002020 0.001687 -0.008134 8.89552 1.99086 12.97755 -0.008807 -0.003293 0.014182 8.89552 14.06474 12.97755 -0.008807 0.003293 0.014182 18.83507 10.01866 12.97755 -0.008807 -0.003293 0.014182 18.83507 6.03694 12.97755 -0.008807 0.003293 0.014182 10.94241 1.31525 9.48065 -0.008286 0.002706 -0.003467 10.94241 14.74035 9.48065 -0.008286 -0.002706 -0.003467 1.00286 9.34305 9.48065 -0.008286 0.002706 -0.003467 1.00286 6.71255 9.48065 -0.008286 -0.002706 -0.003467 10.44751 2.19564 13.19652 0.009808 0.001250 0.015107 10.44751 13.85996 13.19652 0.009808 -0.001250 0.015107 0.50796 10.22344 13.19652 0.009808 0.001250 0.015107 0.50796 5.83216 13.19652 0.009808 -0.001250 0.015107 9.36707 1.21768 9.29915 -0.007280 0.010982 -0.006763 9.36707 14.83792 9.29915 -0.007280 -0.010982 -0.006763 19.30662 9.24548 9.29915 -0.007280 0.010982 -0.006763 19.30662 6.81012 9.29915 -0.007280 -0.010982 -0.006763 5.95096 1.87115 10.64871 0.016886 0.001122 -0.008050 5.95096 14.18445 10.64871 0.016886 -0.001122 -0.008050 15.89051 9.89895 10.64871 0.016886 0.001122 -0.008050 15.89051 6.15665 10.64871 0.016886 -0.001122 -0.008050 13.85555 1.83977 12.88478 -0.010931 0.016434 0.006346 13.85555 14.21583 12.88478 -0.010931 -0.016434 0.006346 3.91600 9.86757 12.88478 -0.010931 0.016434 0.006346 3.91600 6.18803 12.88478 -0.010931 -0.016434 0.006346 6.76919 3.19825 10.35332 -0.003616 -0.013478 -0.000867 6.76919 12.85735 10.35332 -0.003616 0.013478 -0.000867 16.70874 11.22605 10.35332 -0.003616 -0.013478 -0.000867 16.70874 4.82955 10.35332 -0.003616 0.013478 -0.000867 12.77988 2.91551 13.27482 0.019812 -0.022823 -0.008599 12.77988 13.14009 13.27482 0.019812 0.022823 -0.008599 2.84033 10.94331 13.27482 0.019812 -0.022823 -0.008599 2.84033 5.11229 13.27482 0.019812 0.022823 -0.008599 16.52045 -0.00000 14.53544 -0.017517 0.000000 -0.017785 6.58090 8.02780 14.53544 -0.017517 0.000000 -0.017785 3.20021 -0.00000 7.43615 -0.021582 -0.000000 -0.006383 13.13976 8.02780 7.43615 -0.021582 -0.000000 -0.006383 17.46892 -0.00000 15.81471 0.004539 -0.000000 0.003392 7.52937 8.02780 15.81471 0.004539 -0.000000 0.003392 1.90899 -0.00000 6.52216 0.002120 0.000000 -0.005735 11.84854 8.02780 6.52216 0.002120 0.000000 -0.005735 ----------------------------------------------------------------------------------- total drift: -0.067617 0.000000 -0.007319 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5389315554 eV energy without entropy= -1359.5389315554 energy(sigma->0) = -1359.53893156 d Force = 0.2621837E-02[ 0.226E-02, 0.298E-02] d Energy = 0.2624723E-02-0.289E-05 d Force = 0.9914579E+01[ 0.992E+01, 0.991E+01] d Ewald = 0.9914579E+01 0.218E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002625 1 .order -0.002622 -0.002984 -0.002260 (g-gl).g = 0.132E-01 g.g = 0.159E-01 gl.gl = 0.154E-01 g(Force) = 0.159E-01 g(Stress)= 0.000E+00 ortho = 0.165E-03 gamma = 0.86072 trial = 0.18642 opt step = 0.74569 (harmonic = 0.76883) maximal distance =0.00764714 next E = -1359.542459 (d E = -0.00615) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9080808E-02 (-0.6159927E+00) number of electron 1119.9999976 magnetization augmentation part 69.8087264 magnetization free energy = -0.134124211698E+04 energy without entropy= -0.134124211698E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1315314E-01 (-0.1501660E-01) number of electron 1119.9999976 magnetization augmentation part 69.8133470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 0.8986 free energy = -0.134125527012E+04 energy without entropy= -0.134125527012E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7599340E-03 (-0.4015188E-03) number of electron 1119.9999976 magnetization augmentation part 69.8110623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 1.0084 1.6927 free energy = -0.134125451019E+04 energy without entropy= -0.134125451019E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2634868E-03 (-0.3132784E-03) number of electron 1119.9999976 magnetization augmentation part 69.8087734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 2.0372 0.8881 0.8881 free energy = -0.134125424670E+04 energy without entropy= -0.134125424670E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3341809E-04 (-0.5572448E-04) number of electron 1119.9999976 magnetization augmentation part 69.8094617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 2.5027 0.8696 0.9405 0.9405 free energy = -0.134125421329E+04 energy without entropy= -0.134125421329E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1715045E-05 (-0.1428217E-04) number of electron 1119.9999976 magnetization augmentation part 69.8095224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 2.6333 0.9914 0.9914 1.0295 1.0295 free energy = -0.134125421500E+04 energy without entropy= -0.134125421500E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.3651017E-05 (-0.9777186E-06) number of electron 1119.9999976 magnetization augmentation part 69.8095224 magnetization free energy = -0.134125421135E+04 energy without entropy= -0.134125421135E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7146 2 -38.7146 3 -39.8995 4 -39.8995 5 -39.1434 6 -39.1434 7 -39.6816 8 -39.6816 9 -38.2361 10 -38.2361 11 -38.2361 12 -38.2361 13 -40.1816 14 -40.1816 15 -40.1816 16 -40.1816 17 -98.0895 18 -98.0895 19 -98.0895 20 -98.0895 21 -99.1191 22 -99.1191 23 -99.1191 24 -99.1191 25 -99.1968 26 -99.1968 27 -99.1968 28 -99.1968 29 -98.0115 30 -98.0115 31 -98.0115 32 -98.0115 33 -95.4059 34 -95.4059 35 -95.4059 36 -95.4059 37 -97.2440 38 -97.2440 39 -97.6706 40 -97.6706 41 -97.3812 42 -97.3812 43 -97.7965 44 -97.7965 45 -96.7697 46 -96.7697 47 -96.7697 48 -96.7697 49 -77.4851 50 -77.4851 51 -77.4851 52 -77.4851 53 -77.7328 54 -77.7328 55 -77.7328 56 -77.7328 57 -77.4090 58 -77.4090 59 -77.4090 60 -77.4090 61 -77.7665 62 -77.7665 63 -77.7665 64 -77.7665 65 -77.7377 66 -77.7377 67 -77.7377 68 -77.7377 69 -79.0923 70 -79.0923 71 -79.0923 72 -79.0923 73 -78.6711 74 -78.6711 75 -78.6711 76 -78.6711 77 -78.2596 78 -78.2596 79 -78.2596 80 -78.2596 81 -78.7222 82 -78.7222 83 -78.7222 84 -78.7222 85 -78.7684 86 -78.7684 87 -78.7684 88 -78.7684 89 -78.8135 90 -78.8135 91 -78.8135 92 -78.8135 93 -77.7859 94 -77.7859 95 -77.7859 96 -77.7859 97 -77.8702 98 -77.8702 99 -77.8702 100 -77.8702 101 -78.9081 102 -78.9081 103 -78.9081 104 -78.9081 105 -78.9709 106 -78.9709 107 -78.9709 108 -78.9709 109 -77.4381 110 -77.4381 111 -77.4381 112 -77.4381 113 -79.5483 114 -79.5483 115 -79.1439 116 -79.1439 117 -78.4950 118 -78.4950 119 -79.4192 120 -79.4192 121 -78.8747 122 -78.8747 123 -78.8747 124 -78.8747 125 -80.0518 126 -80.0518 127 -80.0518 128 -80.0518 129 -78.1762 130 -78.1762 131 -78.1762 132 -78.1762 133 -78.4711 134 -78.4711 135 -78.4711 136 -78.4711 137 -78.7861 138 -78.7861 139 -78.7861 140 -78.7861 141 -79.4986 142 -79.4986 143 -79.4986 144 -79.4986 145 -79.3472 146 -79.3472 147 -79.3472 148 -79.3472 149 -78.8371 150 -78.8371 151 -78.8371 152 -78.8371 153 -78.3219 154 -78.3219 155 -79.6444 156 -79.6444 157 -43.0812 158 -43.0812 159 -42.5833 160 -42.5833 161 -43.2487 162 -43.2487 163 -43.2487 164 -43.2487 165 -43.6553 166 -43.6553 167 -43.6553 168 -43.6553 169 -42.9864 170 -42.9864 171 -42.9864 172 -42.9864 173 -43.1056 174 -43.1056 175 -42.6473 176 -42.6473 177 -42.3899 178 -42.3899 179 -42.8928 180 -42.8928 181 -41.4396 182 -41.4396 183 -42.9108 184 -42.9108 185 -42.4357 186 -42.4357 187 -43.3393 188 -43.3393 189 -42.1967 190 -42.1967 191 -42.1967 192 -42.1967 193 -44.0683 194 -44.0683 195 -44.0683 196 -44.0683 197 -41.8697 198 -41.8697 199 -41.8697 200 -41.8697 201 -43.3239 202 -43.3239 203 -43.3239 204 -43.3239 205 -42.0977 206 -42.0977 207 -42.0977 208 -42.0977 209 -40.7268 210 -40.7268 211 -40.7268 212 -40.7268 213 -42.2607 214 -42.2607 215 -42.2607 216 -42.2607 217 -42.6123 218 -42.6123 219 -42.6123 220 -42.6123 221 -41.3874 222 -41.3874 223 -41.3874 224 -41.3874 225 -43.0316 226 -43.0316 227 -43.0316 228 -43.0316 229 -42.4422 230 -42.4422 231 -42.4422 232 -42.4422 233 -42.6343 234 -42.6343 235 -42.6343 236 -42.6343 237 -42.4857 238 -42.4857 239 -42.4857 240 -42.4857 241 -42.4238 242 -42.4238 243 -42.4238 244 -42.4238 245 -42.8111 246 -42.8111 247 -42.8111 248 -42.8111 249 -41.7202 250 -41.7202 251 -41.7202 252 -41.7202 253 -42.1859 254 -42.1859 255 -42.5985 256 -42.5985 257 -41.6374 258 -41.6374 259 -43.7633 260 -43.7633 E-fermi : -2.2921 XC(G=0): -3.8953 alpha+bet : -3.0760 Fermi energy: -2.2921244690 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8934 2.00000 2 -32.8934 2.00000 3 -32.8929 2.00000 4 -32.8929 2.00000 5 -32.6298 2.00000 6 -32.6298 2.00000 7 -32.3685 2.00000 8 -32.3685 2.00000 9 -31.8765 2.00000 10 -31.8765 2.00000 11 -31.4139 2.00000 12 -31.4139 2.00000 13 -30.9777 2.00000 14 -30.9777 2.00000 15 -30.9776 2.00000 16 -30.9776 2.00000 17 -27.7222 2.00000 18 -27.7217 2.00000 19 -27.7124 2.00000 20 -27.7119 2.00000 21 -27.5231 2.00000 22 -27.5225 2.00000 23 -27.5177 2.00000 24 -27.5171 2.00000 25 -26.4979 2.00000 26 -26.4973 2.00000 27 -26.4821 2.00000 28 -26.4815 2.00000 29 -26.4190 2.00000 30 -26.4183 2.00000 31 -26.4070 2.00000 32 -26.4064 2.00000 33 -24.7137 2.00000 34 -24.7134 2.00000 35 -24.7124 2.00000 36 -24.7123 2.00000 37 -24.3714 2.00000 38 -24.3712 2.00000 39 -24.3041 2.00000 40 -24.3040 2.00000 41 -24.0614 2.00000 42 -24.0603 2.00000 43 -24.0194 2.00000 44 -24.0179 2.00000 45 -24.0070 2.00000 46 -24.0060 2.00000 47 -24.0056 2.00000 48 -24.0055 2.00000 49 -23.8537 2.00000 50 -23.8536 2.00000 51 -23.8110 2.00000 52 -23.8104 2.00000 53 -23.7393 2.00000 54 -23.7354 2.00000 55 -23.7146 2.00000 56 -23.7112 2.00000 57 -23.5512 2.00000 58 -23.5455 2.00000 59 -23.5320 2.00000 60 -23.5228 2.00000 61 -23.4835 2.00000 62 -23.4701 2.00000 63 -23.4499 2.00000 64 -23.4414 2.00000 65 -23.4291 2.00000 66 -23.4198 2.00000 67 -23.4155 2.00000 68 -23.4142 2.00000 69 -23.3906 2.00000 70 -23.3867 2.00000 71 -23.3806 2.00000 72 -23.3753 2.00000 73 -23.3655 2.00000 74 -23.3595 2.00000 75 -23.3552 2.00000 76 -23.3540 2.00000 77 -23.3394 2.00000 78 -23.3385 2.00000 79 -23.3216 2.00000 80 -23.3198 2.00000 81 -23.2936 2.00000 82 -23.2918 2.00000 83 -23.2810 2.00000 84 -23.2765 2.00000 85 -23.2105 2.00000 86 -23.2098 2.00000 87 -23.1530 2.00000 88 -23.1523 2.00000 89 -23.1517 2.00000 90 -23.1509 2.00000 91 -22.9958 2.00000 92 -22.9958 2.00000 93 -22.9683 2.00000 94 -22.9682 2.00000 95 -22.8950 2.00000 96 -22.8950 2.00000 97 -22.8852 2.00000 98 -22.8852 2.00000 99 -22.7993 2.00000 100 -22.7993 2.00000 101 -22.5018 2.00000 102 -22.5005 2.00000 103 -22.4587 2.00000 104 -22.4562 2.00000 105 -22.4438 2.00000 106 -22.4433 2.00000 107 -22.3822 2.00000 108 -22.3813 2.00000 109 -22.2680 2.00000 110 -22.2657 2.00000 111 -22.2582 2.00000 112 -22.2570 2.00000 113 -22.2523 2.00000 114 -22.2507 2.00000 115 -22.1921 2.00000 116 -22.1909 2.00000 117 -22.0351 2.00000 118 -22.0347 2.00000 119 -22.0342 2.00000 120 -22.0337 2.00000 121 -21.9496 2.00000 122 -21.9494 2.00000 123 -21.9491 2.00000 124 -21.9488 2.00000 125 -17.3376 2.00000 126 -17.3376 2.00000 127 -17.3153 2.00000 128 -17.3151 2.00000 129 -17.0400 2.00000 130 -17.0400 2.00000 131 -16.9444 2.00000 132 -16.9444 2.00000 133 -16.4480 2.00000 134 -16.4480 2.00000 135 -16.4474 2.00000 136 -16.4474 2.00000 137 -16.4178 2.00000 138 -16.4177 2.00000 139 -16.3998 2.00000 140 -16.3998 2.00000 141 -16.3942 2.00000 142 -16.3942 2.00000 143 -16.3405 2.00000 144 -16.3405 2.00000 145 -16.3140 2.00000 146 -16.3140 2.00000 147 -16.1619 2.00000 148 -16.1619 2.00000 149 -16.1534 2.00000 150 -16.1533 2.00000 151 -16.1399 2.00000 152 -16.1398 2.00000 153 -16.0775 2.00000 154 -16.0774 2.00000 155 -15.9213 2.00000 156 -15.9213 2.00000 157 -15.8134 2.00000 158 -15.8133 2.00000 159 -15.7813 2.00000 160 -15.7811 2.00000 161 -15.4239 2.00000 162 -15.4239 2.00000 163 -15.3553 2.00000 164 -15.3552 2.00000 165 -15.3067 2.00000 166 -15.3065 2.00000 167 -15.2662 2.00000 168 -15.2657 2.00000 169 -15.1477 2.00000 170 -15.1477 2.00000 171 -14.9899 2.00000 172 -14.9898 2.00000 173 -14.8363 2.00000 174 -14.8360 2.00000 175 -14.7700 2.00000 176 -14.7698 2.00000 177 -14.5790 2.00000 178 -14.5790 2.00000 179 -14.5749 2.00000 180 -14.5743 2.00000 181 -14.5145 2.00000 182 -14.5143 2.00000 183 -14.5135 2.00000 184 -14.5134 2.00000 185 -14.3320 2.00000 186 -14.3315 2.00000 187 -14.3091 2.00000 188 -14.3088 2.00000 189 -13.6001 2.00000 190 -13.5949 2.00000 191 -13.4245 2.00000 192 -13.4109 2.00000 193 -13.3713 2.00000 194 -13.3648 2.00000 195 -13.1765 2.00000 196 -13.1573 2.00000 197 -12.6002 2.00000 198 -12.5891 2.00000 199 -12.5240 2.00000 200 -12.5180 2.00000 201 -12.4516 2.00000 202 -12.4500 2.00000 203 -12.3825 2.00000 204 -12.3809 2.00000 205 -12.3349 2.00000 206 -12.3258 2.00000 207 -12.2382 2.00000 208 -12.2338 2.00000 209 -12.1710 2.00000 210 -12.1632 2.00000 211 -12.1210 2.00000 212 -12.1193 2.00000 213 -12.0087 2.00000 214 -12.0071 2.00000 215 -11.9771 2.00000 216 -11.9726 2.00000 217 -11.9425 2.00000 218 -11.9423 2.00000 219 -11.8920 2.00000 220 -11.8845 2.00000 221 -11.8168 2.00000 222 -11.8119 2.00000 223 -11.5992 2.00000 224 -11.5990 2.00000 225 -11.5530 2.00000 226 -11.5493 2.00000 227 -11.5278 2.00000 228 -11.5139 2.00000 229 -11.3027 2.00000 230 -11.2952 2.00000 231 -11.2818 2.00000 232 -11.2757 2.00000 233 -11.2713 2.00000 234 -11.2475 2.00000 235 -11.1955 2.00000 236 -11.1767 2.00000 237 -11.1722 2.00000 238 -11.1679 2.00000 239 -11.1588 2.00000 240 -11.1412 2.00000 241 -11.1194 2.00000 242 -11.1152 2.00000 243 -11.0959 2.00000 244 -11.0569 2.00000 245 -10.9379 2.00000 246 -10.9319 2.00000 247 -10.8710 2.00000 248 -10.8710 2.00000 249 -10.8429 2.00000 250 -10.8293 2.00000 251 -10.8172 2.00000 252 -10.8154 2.00000 253 -10.7838 2.00000 254 -10.7744 2.00000 255 -10.7318 2.00000 256 -10.7235 2.00000 257 -10.6755 2.00000 258 -10.6533 2.00000 259 -10.6101 2.00000 260 -10.6073 2.00000 261 -10.5880 2.00000 262 -10.5756 2.00000 263 -10.5509 2.00000 264 -10.5452 2.00000 265 -10.5423 2.00000 266 -10.5374 2.00000 267 -10.4391 2.00000 268 -10.4164 2.00000 269 -10.3307 2.00000 270 -10.3294 2.00000 271 -10.1137 2.00000 272 -10.0970 2.00000 273 -10.0505 2.00000 274 -10.0432 2.00000 275 -9.9571 2.00000 276 -9.9544 2.00000 277 -9.9538 2.00000 278 -9.9452 2.00000 279 -9.8541 2.00000 280 -9.8504 2.00000 281 -9.7956 2.00000 282 -9.7909 2.00000 283 -9.5768 2.00000 284 -9.5637 2.00000 285 -9.4991 2.00000 286 -9.4981 2.00000 287 -9.4824 2.00000 288 -9.4760 2.00000 289 -9.4660 2.00000 290 -9.4456 2.00000 291 -9.4303 2.00000 292 -9.4280 2.00000 293 -9.3733 2.00000 294 -9.3662 2.00000 295 -9.3441 2.00000 296 -9.3377 2.00000 297 -9.2906 2.00000 298 -9.2849 2.00000 299 -9.2237 2.00000 300 -9.2151 2.00000 301 -9.2112 2.00000 302 -9.2065 2.00000 303 -9.1977 2.00000 304 -9.1914 2.00000 305 -9.1092 2.00000 306 -9.1037 2.00000 307 -8.8947 2.00000 308 -8.8782 2.00000 309 -8.8400 2.00000 310 -8.8391 2.00000 311 -8.8179 2.00000 312 -8.8146 2.00000 313 -8.7483 2.00000 314 -8.7443 2.00000 315 -8.7313 2.00000 316 -8.7063 2.00000 317 -8.6892 2.00000 318 -8.6598 2.00000 319 -8.6310 2.00000 320 -8.5886 2.00000 321 -8.5740 2.00000 322 -8.5728 2.00000 323 -8.4916 2.00000 324 -8.4911 2.00000 325 -8.4653 2.00000 326 -8.4553 2.00000 327 -8.3917 2.00000 328 -8.3826 2.00000 329 -8.2831 2.00000 330 -8.2628 2.00000 331 -8.2400 2.00000 332 -8.2320 2.00000 333 -8.1842 2.00000 334 -8.1626 2.00000 335 -8.1506 2.00000 336 -8.1314 2.00000 337 -8.0903 2.00000 338 -8.0653 2.00000 339 -7.9904 2.00000 340 -7.9066 2.00000 341 -7.8565 2.00000 342 -7.8075 2.00000 343 -7.7917 2.00000 344 -7.7700 2.00000 345 -7.7443 2.00000 346 -7.7359 2.00000 347 -7.6112 2.00000 348 -7.5887 2.00000 349 -7.5601 2.00000 350 -7.5531 2.00000 351 -7.5237 2.00000 352 -7.5217 2.00000 353 -7.4570 2.00000 354 -7.4490 2.00000 355 -7.4013 2.00000 356 -7.3633 2.00000 357 -7.3609 2.00000 358 -7.3534 2.00000 359 -7.3140 2.00000 360 -7.3078 2.00000 361 -7.2848 2.00000 362 -7.2694 2.00000 363 -7.2046 2.00000 364 -7.1952 2.00000 365 -7.1651 2.00000 366 -7.1642 2.00000 367 -7.1418 2.00000 368 -7.1242 2.00000 369 -7.1141 2.00000 370 -7.1135 2.00000 371 -7.1002 2.00000 372 -7.0573 2.00000 373 -6.9985 2.00000 374 -6.9931 2.00000 375 -6.9918 2.00000 376 -6.9866 2.00000 377 -6.9707 2.00000 378 -6.9211 2.00000 379 -6.8992 2.00000 380 -6.8959 2.00000 381 -6.8925 2.00000 382 -6.8767 2.00000 383 -6.8560 2.00000 384 -6.8553 2.00000 385 -6.8436 2.00000 386 -6.8374 2.00000 387 -6.8106 2.00000 388 -6.8041 2.00000 389 -6.7926 2.00000 390 -6.7816 2.00000 391 -6.7680 2.00000 392 -6.7482 2.00000 393 -6.6448 2.00000 394 -6.6325 2.00000 395 -6.6156 2.00000 396 -6.6050 2.00000 397 -6.6049 2.00000 398 -6.6043 2.00000 399 -6.5967 2.00000 400 -6.5802 2.00000 401 -6.5739 2.00000 402 -6.5615 2.00000 403 -6.4358 2.00000 404 -6.4197 2.00000 405 -6.4195 2.00000 406 -6.4157 2.00000 407 -6.3590 2.00000 408 -6.3532 2.00000 409 -6.3491 2.00000 410 -6.3430 2.00000 411 -6.3212 2.00000 412 -6.2971 2.00000 413 -6.2844 2.00000 414 -6.2603 2.00000 415 -6.1959 2.00000 416 -6.1920 2.00000 417 -6.1750 2.00000 418 -6.1683 2.00000 419 -6.1653 2.00000 420 -6.1520 2.00000 421 -6.1492 2.00000 422 -6.1259 2.00000 423 -6.1117 2.00000 424 -6.0880 2.00000 425 -6.0366 2.00000 426 -6.0342 2.00000 427 -5.9893 2.00000 428 -5.9665 2.00000 429 -5.9644 2.00000 430 -5.9410 2.00000 431 -5.9375 2.00000 432 -5.9200 2.00000 433 -5.9175 2.00000 434 -5.8911 2.00000 435 -5.8585 2.00000 436 -5.8580 2.00000 437 -5.8331 2.00000 438 -5.8272 2.00000 439 -5.8237 2.00000 440 -5.8109 2.00000 441 -5.8016 2.00000 442 -5.7985 2.00000 443 -5.7930 2.00000 444 -5.7814 2.00000 445 -5.7734 2.00000 446 -5.7641 2.00000 447 -5.7489 2.00000 448 -5.7475 2.00000 449 -5.7224 2.00000 450 -5.7052 2.00000 451 -5.6875 2.00000 452 -5.6840 2.00000 453 -5.6700 2.00000 454 -5.6591 2.00000 455 -5.6518 2.00000 456 -5.6451 2.00000 457 -5.6083 2.00000 458 -5.5879 2.00000 459 -5.5739 2.00000 460 -5.5602 2.00000 461 -5.5137 2.00000 462 -5.5000 2.00000 463 -5.4856 2.00000 464 -5.4715 2.00000 465 -5.4654 2.00000 466 -5.4484 2.00000 467 -5.4289 2.00000 468 -5.3841 2.00000 469 -5.3722 2.00000 470 -5.3626 2.00000 471 -5.3500 2.00000 472 -5.3399 2.00000 473 -5.3337 2.00000 474 -5.3171 2.00000 475 -5.3073 2.00000 476 -5.2991 2.00000 477 -5.2718 2.00000 478 -5.2602 2.00000 479 -5.2586 2.00000 480 -5.2560 2.00000 481 -5.2369 2.00000 482 -5.2243 2.00000 483 -5.2012 2.00000 484 -5.1977 2.00000 485 -5.1937 2.00000 486 -5.1842 2.00000 487 -5.1722 2.00000 488 -5.1638 2.00000 489 -5.1477 2.00000 490 -5.1449 2.00000 491 -5.1428 2.00000 492 -5.1359 2.00000 493 -5.1205 2.00000 494 -5.1074 2.00000 495 -5.0968 2.00000 496 -5.0956 2.00000 497 -5.0725 2.00000 498 -5.0652 2.00000 499 -5.0513 2.00000 500 -5.0432 2.00000 501 -5.0244 2.00000 502 -5.0223 2.00000 503 -5.0128 2.00000 504 -5.0012 2.00000 505 -4.9960 2.00000 506 -4.9950 2.00000 507 -4.9535 2.00000 508 -4.9199 2.00000 509 -4.8791 2.00000 510 -4.8617 2.00000 511 -4.8499 2.00000 512 -4.8482 2.00000 513 -4.7859 2.00000 514 -4.7841 2.00000 515 -4.6951 2.00000 516 -4.6903 2.00000 517 -4.6770 2.00000 518 -4.6762 2.00000 519 -4.5170 2.00000 520 -4.5169 2.00000 521 -4.4399 2.00000 522 -4.4376 2.00000 523 -4.3853 2.00000 524 -4.3832 2.00000 525 -4.3187 2.00000 526 -4.3171 2.00000 527 -4.2666 2.00000 528 -4.2602 2.00000 529 -4.2227 2.00000 530 -4.2154 2.00000 531 -4.1856 2.00000 532 -4.1767 2.00000 533 -4.1614 2.00000 534 -4.1586 2.00000 535 -4.1081 2.00000 536 -4.0871 2.00000 537 -4.0318 2.00000 538 -4.0118 2.00000 539 -4.0107 2.00000 540 -4.0096 2.00000 541 -3.9967 2.00000 542 -3.9809 2.00000 543 -3.9669 2.00000 544 -3.9610 2.00000 545 -3.8819 2.00000 546 -3.8790 2.00000 547 -3.7132 2.00000 548 -3.7088 2.00000 549 -3.5467 2.00000 550 -3.5450 2.00000 551 -3.4354 2.00000 552 -3.4352 2.00000 553 -3.3665 2.00000 554 -3.3636 2.00000 555 -3.2496 2.00000 556 -3.2485 2.00000 557 -3.0659 2.00000 558 -3.0650 2.00000 559 -2.5596 2.00000 560 -2.5591 2.00000 561 -0.0750 0.00000 562 0.2660 0.00000 563 0.3902 0.00000 564 0.6594 0.00000 565 0.7125 0.00000 566 0.8259 0.00000 567 0.8616 0.00000 568 1.0721 0.00000 569 1.3100 0.00000 570 1.3812 0.00000 571 1.4070 0.00000 572 1.6151 0.00000 573 1.7245 0.00000 574 1.7467 0.00000 575 1.7571 0.00000 576 1.7775 0.00000 577 1.8855 0.00000 578 1.9029 0.00000 579 1.9146 0.00000 580 2.0082 0.00000 581 2.0169 0.00000 582 2.1153 0.00000 583 2.1453 0.00000 584 2.1892 0.00000 585 2.2278 0.00000 586 2.3483 0.00000 587 2.3646 0.00000 588 2.4304 0.00000 589 2.4346 0.00000 590 2.4489 0.00000 591 2.4634 0.00000 592 2.5483 0.00000 593 2.5540 0.00000 594 2.5619 0.00000 595 2.6275 0.00000 596 2.6436 0.00000 597 2.6754 0.00000 598 2.7215 0.00000 599 2.7470 0.00000 600 2.7546 0.00000 601 2.8110 0.00000 602 2.8230 0.00000 603 2.8245 0.00000 604 2.8796 0.00000 605 2.9220 0.00000 606 2.9260 0.00000 607 2.9479 0.00000 608 2.9619 0.00000 609 2.9705 0.00000 610 2.9901 0.00000 611 3.0216 0.00000 612 3.0235 0.00000 613 3.0405 0.00000 614 3.0826 0.00000 615 3.0835 0.00000 616 3.1011 0.00000 617 3.1358 0.00000 618 3.1476 0.00000 619 3.1934 0.00000 620 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1.21682 9.29936 -0.027310 -0.002975 -0.015300 9.36612 14.83878 9.29936 -0.027310 0.002975 -0.015300 19.30567 9.24462 9.29936 -0.027310 -0.002975 -0.015300 19.30567 6.81098 9.29936 -0.027310 0.002975 -0.015300 5.95143 1.87151 10.64870 0.020663 -0.010815 -0.006342 5.95143 14.18409 10.64870 0.020663 0.010815 -0.006342 15.89098 9.89931 10.64870 0.020663 -0.010815 -0.006342 15.89098 6.15629 10.64870 0.020663 0.010815 -0.006342 13.85515 1.84050 12.88573 0.004976 -0.011346 0.017733 13.85515 14.21510 12.88573 0.004976 0.011346 0.017733 3.91560 9.86830 12.88573 0.004976 -0.011346 0.017733 3.91560 6.18730 12.88573 0.004976 0.011346 0.017733 6.76901 3.19848 10.35351 0.012571 -0.010866 -0.001474 6.76901 12.85712 10.35351 0.012571 0.010866 -0.001474 16.70856 11.22628 10.35351 0.012571 -0.010866 -0.001474 16.70856 4.82932 10.35351 0.012571 0.010866 -0.001474 12.78205 2.91697 13.27647 0.003334 -0.019675 0.004491 12.78205 13.13863 13.27647 0.003334 0.019675 0.004491 2.84250 10.94477 13.27647 0.003334 -0.019675 0.004491 2.84250 5.11083 13.27647 0.003334 0.019675 0.004491 16.51971 -0.00000 14.53401 0.022570 -0.000000 -0.008384 6.58016 8.02780 14.53401 0.022570 -0.000000 -0.008384 3.19967 -0.00000 7.43611 0.003837 -0.000000 -0.008768 13.13922 8.02780 7.43611 0.003837 -0.000000 -0.008768 17.46790 -0.00000 15.81428 0.008901 -0.000000 -0.031265 7.52835 8.02780 15.81428 0.008901 -0.000000 -0.031265 1.90875 -0.00000 6.52199 0.009516 -0.000000 0.013475 11.84830 8.02780 6.52199 0.009516 -0.000000 0.013475 ----------------------------------------------------------------------------------- total drift: -0.045340 -0.000000 -0.007672 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5423090321 eV energy without entropy= -1359.5423090321 energy(sigma->0) = -1359.54230903 d Force = 0.3283992E-02[-0.212E-03, 0.678E-02] d Energy = 0.3377477E-02-0.935E-04 d Force = 0.2984651E+02[ 0.299E+02, 0.298E+02] d Ewald = 0.2984653E+02-0.288E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4962393E-03 (-0.1375534E+00) number of electron 1119.9999976 magnetization augmentation part 69.8099646 magnetization free energy = -0.134125371876E+04 energy without entropy= -0.134125371876E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2922649E-02 (-0.3298014E-02) number of electron 1119.9999976 magnetization augmentation part 69.8109968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9585 0.9585 free energy = -0.134125664141E+04 energy without entropy= -0.134125664141E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1801123E-03 (-0.8869272E-04) number of electron 1119.9999976 magnetization augmentation part 69.8104691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3783 1.0128 1.7438 free energy = -0.134125646130E+04 energy without entropy= -0.134125646130E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5344323E-04 (-0.5871308E-04) number of electron 1119.9999976 magnetization augmentation part 69.8100671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 2.0566 0.8836 0.8836 free energy = -0.134125640785E+04 energy without entropy= -0.134125640785E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3146852E-05 (-0.1028857E-04) number of electron 1119.9999976 magnetization augmentation part 69.8101459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 2.3756 0.8787 0.9079 0.9079 free energy = -0.134125640471E+04 energy without entropy= -0.134125640471E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4030153E-06 (-0.2419004E-05) number of electron 1119.9999976 magnetization augmentation part 69.8101459 magnetization free energy = -0.134125640511E+04 energy without entropy= -0.134125640511E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7169 2 -38.7169 3 -39.8997 4 -39.8997 5 -39.1449 6 -39.1449 7 -39.6820 8 -39.6820 9 -38.2373 10 -38.2373 11 -38.2373 12 -38.2373 13 -40.1813 14 -40.1813 15 -40.1813 16 -40.1813 17 -98.0946 18 -98.0946 19 -98.0946 20 -98.0946 21 -99.1196 22 -99.1196 23 -99.1196 24 -99.1196 25 -99.1946 26 -99.1946 27 -99.1946 28 -99.1946 29 -98.0111 30 -98.0111 31 -98.0111 32 -98.0111 33 -95.4059 34 -95.4059 35 -95.4059 36 -95.4059 37 -97.2446 38 -97.2446 39 -97.6743 40 -97.6743 41 -97.3820 42 -97.3820 43 -97.7948 44 -97.7948 45 -96.7688 46 -96.7688 47 -96.7688 48 -96.7688 49 -77.4789 50 -77.4789 51 -77.4789 52 -77.4789 53 -77.7347 54 -77.7347 55 -77.7347 56 -77.7347 57 -77.4083 58 -77.4083 59 -77.4083 60 -77.4083 61 -77.7717 62 -77.7717 63 -77.7717 64 -77.7717 65 -77.7448 66 -77.7448 67 -77.7448 68 -77.7448 69 -79.0908 70 -79.0908 71 -79.0908 72 -79.0908 73 -78.6704 74 -78.6704 75 -78.6704 76 -78.6704 77 -78.2673 78 -78.2673 79 -78.2673 80 -78.2673 81 -78.7148 82 -78.7148 83 -78.7148 84 -78.7148 85 -78.7673 86 -78.7673 87 -78.7673 88 -78.7673 89 -78.8162 90 -78.8162 91 -78.8162 92 -78.8162 93 -77.7906 94 -77.7906 95 -77.7906 96 -77.7906 97 -77.8672 98 -77.8672 99 -77.8672 100 -77.8672 101 -78.9044 102 -78.9044 103 -78.9044 104 -78.9044 105 -78.9701 106 -78.9701 107 -78.9701 108 -78.9701 109 -77.4460 110 -77.4460 111 -77.4460 112 -77.4460 113 -79.5514 114 -79.5514 115 -79.1425 116 -79.1425 117 -78.4961 118 -78.4961 119 -79.4186 120 -79.4186 121 -78.8741 122 -78.8741 123 -78.8741 124 -78.8741 125 -80.0498 126 -80.0498 127 -80.0498 128 -80.0498 129 -78.1766 130 -78.1766 131 -78.1766 132 -78.1766 133 -78.4706 134 -78.4706 135 -78.4706 136 -78.4706 137 -78.7829 138 -78.7829 139 -78.7829 140 -78.7829 141 -79.4963 142 -79.4963 143 -79.4963 144 -79.4963 145 -79.3478 146 -79.3478 147 -79.3478 148 -79.3478 149 -78.8394 150 -78.8394 151 -78.8394 152 -78.8394 153 -78.3223 154 -78.3223 155 -79.6466 156 -79.6466 157 -43.0827 158 -43.0827 159 -42.5863 160 -42.5863 161 -43.2480 162 -43.2480 163 -43.2480 164 -43.2480 165 -43.6515 166 -43.6515 167 -43.6515 168 -43.6515 169 -42.9861 170 -42.9861 171 -42.9861 172 -42.9861 173 -43.1081 174 -43.1081 175 -42.6502 176 -42.6502 177 -42.3931 178 -42.3931 179 -42.8923 180 -42.8923 181 -41.4406 182 -41.4406 183 -42.8992 184 -42.8992 185 -42.4348 186 -42.4348 187 -43.3413 188 -43.3413 189 -42.2000 190 -42.2000 191 -42.2000 192 -42.2000 193 -44.0643 194 -44.0643 195 -44.0643 196 -44.0643 197 -41.8651 198 -41.8651 199 -41.8651 200 -41.8651 201 -43.3217 202 -43.3217 203 -43.3217 204 -43.3217 205 -42.0999 206 -42.0999 207 -42.0999 208 -42.0999 209 -40.7274 210 -40.7274 211 -40.7274 212 -40.7274 213 -42.2671 214 -42.2671 215 -42.2671 216 -42.2671 217 -42.6118 218 -42.6118 219 -42.6118 220 -42.6118 221 -41.3810 222 -41.3810 223 -41.3810 224 -41.3810 225 -43.0319 226 -43.0319 227 -43.0319 228 -43.0319 229 -42.4395 230 -42.4395 231 -42.4395 232 -42.4395 233 -42.6293 234 -42.6293 235 -42.6293 236 -42.6293 237 -42.4851 238 -42.4851 239 -42.4851 240 -42.4851 241 -42.4218 242 -42.4218 243 -42.4218 244 -42.4218 245 -42.8126 246 -42.8126 247 -42.8126 248 -42.8126 249 -41.7263 250 -41.7263 251 -41.7263 252 -41.7263 253 -42.1874 254 -42.1874 255 -42.6008 256 -42.6008 257 -41.6413 258 -41.6413 259 -43.7670 260 -43.7670 E-fermi : -2.2934 XC(G=0): -3.8984 alpha+bet : -3.0760 Fermi energy: -2.2933538983 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8931 2.00000 2 -32.8931 2.00000 3 -32.8926 2.00000 4 -32.8926 2.00000 5 -32.6300 2.00000 6 -32.6300 2.00000 7 -32.3689 2.00000 8 -32.3689 2.00000 9 -31.8779 2.00000 10 -31.8779 2.00000 11 -31.4162 2.00000 12 -31.4162 2.00000 13 -30.9789 2.00000 14 -30.9789 2.00000 15 -30.9788 2.00000 16 -30.9788 2.00000 17 -27.7236 2.00000 18 -27.7231 2.00000 19 -27.7138 2.00000 20 -27.7133 2.00000 21 -27.5232 2.00000 22 -27.5226 2.00000 23 -27.5179 2.00000 24 -27.5173 2.00000 25 -26.4966 2.00000 26 -26.4959 2.00000 27 -26.4806 2.00000 28 -26.4800 2.00000 29 -26.4225 2.00000 30 -26.4218 2.00000 31 -26.4106 2.00000 32 -26.4099 2.00000 33 -24.7107 2.00000 34 -24.7105 2.00000 35 -24.7095 2.00000 36 -24.7093 2.00000 37 -24.3724 2.00000 38 -24.3722 2.00000 39 -24.3053 2.00000 40 -24.3052 2.00000 41 -24.0593 2.00000 42 -24.0581 2.00000 43 -24.0190 2.00000 44 -24.0174 2.00000 45 -24.0068 2.00000 46 -24.0064 2.00000 47 -24.0058 2.00000 48 -24.0053 2.00000 49 -23.8536 2.00000 50 -23.8534 2.00000 51 -23.8115 2.00000 52 -23.8109 2.00000 53 -23.7409 2.00000 54 -23.7372 2.00000 55 -23.7159 2.00000 56 -23.7127 2.00000 57 -23.5532 2.00000 58 -23.5479 2.00000 59 -23.5335 2.00000 60 -23.5246 2.00000 61 -23.4843 2.00000 62 -23.4720 2.00000 63 -23.4520 2.00000 64 -23.4436 2.00000 65 -23.4270 2.00000 66 -23.4193 2.00000 67 -23.4170 2.00000 68 -23.4164 2.00000 69 -23.3910 2.00000 70 -23.3863 2.00000 71 -23.3829 2.00000 72 -23.3757 2.00000 73 -23.3616 2.00000 74 -23.3608 2.00000 75 -23.3540 2.00000 76 -23.3515 2.00000 77 -23.3373 2.00000 78 -23.3366 2.00000 79 -23.3183 2.00000 80 -23.3176 2.00000 81 -23.2959 2.00000 82 -23.2946 2.00000 83 -23.2824 2.00000 84 -23.2775 2.00000 85 -23.2111 2.00000 86 -23.2103 2.00000 87 -23.1468 2.00000 88 -23.1463 2.00000 89 -23.1455 2.00000 90 -23.1449 2.00000 91 -22.9956 2.00000 92 -22.9955 2.00000 93 -22.9681 2.00000 94 -22.9680 2.00000 95 -22.8981 2.00000 96 -22.8980 2.00000 97 -22.8882 2.00000 98 -22.8882 2.00000 99 -22.8007 2.00000 100 -22.8007 2.00000 101 -22.5021 2.00000 102 -22.5008 2.00000 103 -22.4596 2.00000 104 -22.4571 2.00000 105 -22.4451 2.00000 106 -22.4446 2.00000 107 -22.3825 2.00000 108 -22.3815 2.00000 109 -22.2740 2.00000 110 -22.2703 2.00000 111 -22.2618 2.00000 112 -22.2614 2.00000 113 -22.2605 2.00000 114 -22.2585 2.00000 115 -22.2019 2.00000 116 -22.2007 2.00000 117 -22.0326 2.00000 118 -22.0323 2.00000 119 -22.0318 2.00000 120 -22.0314 2.00000 121 -21.9452 2.00000 122 -21.9450 2.00000 123 -21.9448 2.00000 124 -21.9445 2.00000 125 -17.3410 2.00000 126 -17.3410 2.00000 127 -17.3136 2.00000 128 -17.3135 2.00000 129 -17.0405 2.00000 130 -17.0405 2.00000 131 -16.9450 2.00000 132 -16.9449 2.00000 133 -16.4477 2.00000 134 -16.4477 2.00000 135 -16.4471 2.00000 136 -16.4471 2.00000 137 -16.4167 2.00000 138 -16.4166 2.00000 139 -16.3995 2.00000 140 -16.3995 2.00000 141 -16.3939 2.00000 142 -16.3939 2.00000 143 -16.3400 2.00000 144 -16.3400 2.00000 145 -16.3130 2.00000 146 -16.3130 2.00000 147 -16.1619 2.00000 148 -16.1619 2.00000 149 -16.1531 2.00000 150 -16.1530 2.00000 151 -16.1403 2.00000 152 -16.1402 2.00000 153 -16.0778 2.00000 154 -16.0777 2.00000 155 -15.9217 2.00000 156 -15.9217 2.00000 157 -15.8139 2.00000 158 -15.8138 2.00000 159 -15.7815 2.00000 160 -15.7813 2.00000 161 -15.4254 2.00000 162 -15.4254 2.00000 163 -15.3566 2.00000 164 -15.3565 2.00000 165 -15.3081 2.00000 166 -15.3080 2.00000 167 -15.2665 2.00000 168 -15.2660 2.00000 169 -15.1484 2.00000 170 -15.1484 2.00000 171 -14.9921 2.00000 172 -14.9920 2.00000 173 -14.8383 2.00000 174 -14.8379 2.00000 175 -14.7719 2.00000 176 -14.7717 2.00000 177 -14.5803 2.00000 178 -14.5803 2.00000 179 -14.5762 2.00000 180 -14.5757 2.00000 181 -14.5160 2.00000 182 -14.5158 2.00000 183 -14.5149 2.00000 184 -14.5149 2.00000 185 -14.3329 2.00000 186 -14.3324 2.00000 187 -14.3100 2.00000 188 -14.3097 2.00000 189 -13.5990 2.00000 190 -13.5938 2.00000 191 -13.4224 2.00000 192 -13.4090 2.00000 193 -13.3707 2.00000 194 -13.3644 2.00000 195 -13.1740 2.00000 196 -13.1550 2.00000 197 -12.6053 2.00000 198 -12.5943 2.00000 199 -12.5210 2.00000 200 -12.5150 2.00000 201 -12.4486 2.00000 202 -12.4471 2.00000 203 -12.3879 2.00000 204 -12.3863 2.00000 205 -12.3341 2.00000 206 -12.3252 2.00000 207 -12.2357 2.00000 208 -12.2309 2.00000 209 -12.1712 2.00000 210 -12.1629 2.00000 211 -12.1188 2.00000 212 -12.1171 2.00000 213 -12.0099 2.00000 214 -12.0082 2.00000 215 -11.9753 2.00000 216 -11.9708 2.00000 217 -11.9442 2.00000 218 -11.9440 2.00000 219 -11.8903 2.00000 220 -11.8829 2.00000 221 -11.8150 2.00000 222 -11.8101 2.00000 223 -11.6003 2.00000 224 -11.6002 2.00000 225 -11.5533 2.00000 226 -11.5496 2.00000 227 -11.5283 2.00000 228 -11.5145 2.00000 229 -11.3023 2.00000 230 -11.2950 2.00000 231 -11.2812 2.00000 232 -11.2754 2.00000 233 -11.2710 2.00000 234 -11.2473 2.00000 235 -11.1950 2.00000 236 -11.1753 2.00000 237 -11.1702 2.00000 238 -11.1683 2.00000 239 -11.1588 2.00000 240 -11.1394 2.00000 241 -11.1193 2.00000 242 -11.1150 2.00000 243 -11.0952 2.00000 244 -11.0561 2.00000 245 -10.9404 2.00000 246 -10.9342 2.00000 247 -10.8707 2.00000 248 -10.8705 2.00000 249 -10.8415 2.00000 250 -10.8282 2.00000 251 -10.8165 2.00000 252 -10.8145 2.00000 253 -10.7854 2.00000 254 -10.7760 2.00000 255 -10.7329 2.00000 256 -10.7246 2.00000 257 -10.6772 2.00000 258 -10.6551 2.00000 259 -10.6111 2.00000 260 -10.6082 2.00000 261 -10.5889 2.00000 262 -10.5753 2.00000 263 -10.5512 2.00000 264 -10.5473 2.00000 265 -10.5443 2.00000 266 -10.5386 2.00000 267 -10.4391 2.00000 268 -10.4164 2.00000 269 -10.3331 2.00000 270 -10.3318 2.00000 271 -10.1146 2.00000 272 -10.0978 2.00000 273 -10.0512 2.00000 274 -10.0441 2.00000 275 -9.9594 2.00000 276 -9.9558 2.00000 277 -9.9553 2.00000 278 -9.9475 2.00000 279 -9.8545 2.00000 280 -9.8508 2.00000 281 -9.7968 2.00000 282 -9.7922 2.00000 283 -9.5786 2.00000 284 -9.5655 2.00000 285 -9.4989 2.00000 286 -9.4982 2.00000 287 -9.4831 2.00000 288 -9.4764 2.00000 289 -9.4665 2.00000 290 -9.4465 2.00000 291 -9.4305 2.00000 292 -9.4277 2.00000 293 -9.3737 2.00000 294 -9.3670 2.00000 295 -9.3460 2.00000 296 -9.3391 2.00000 297 -9.2915 2.00000 298 -9.2860 2.00000 299 -9.2255 2.00000 300 -9.2171 2.00000 301 -9.2122 2.00000 302 -9.2078 2.00000 303 -9.1988 2.00000 304 -9.1921 2.00000 305 -9.1106 2.00000 306 -9.1053 2.00000 307 -8.8958 2.00000 308 -8.8781 2.00000 309 -8.8414 2.00000 310 -8.8407 2.00000 311 -8.8174 2.00000 312 -8.8155 2.00000 313 -8.7489 2.00000 314 -8.7448 2.00000 315 -8.7305 2.00000 316 -8.7056 2.00000 317 -8.6888 2.00000 318 -8.6601 2.00000 319 -8.6311 2.00000 320 -8.5882 2.00000 321 -8.5748 2.00000 322 -8.5734 2.00000 323 -8.4925 2.00000 324 -8.4915 2.00000 325 -8.4641 2.00000 326 -8.4543 2.00000 327 -8.3920 2.00000 328 -8.3825 2.00000 329 -8.2818 2.00000 330 -8.2611 2.00000 331 -8.2386 2.00000 332 -8.2310 2.00000 333 -8.1820 2.00000 334 -8.1606 2.00000 335 -8.1488 2.00000 336 -8.1296 2.00000 337 -8.0891 2.00000 338 -8.0641 2.00000 339 -7.9884 2.00000 340 -7.9043 2.00000 341 -7.8553 2.00000 342 -7.8054 2.00000 343 -7.7917 2.00000 344 -7.7706 2.00000 345 -7.7452 2.00000 346 -7.7367 2.00000 347 -7.6107 2.00000 348 -7.5887 2.00000 349 -7.5600 2.00000 350 -7.5535 2.00000 351 -7.5229 2.00000 352 -7.5223 2.00000 353 -7.4575 2.00000 354 -7.4490 2.00000 355 -7.4013 2.00000 356 -7.3631 2.00000 357 -7.3606 2.00000 358 -7.3534 2.00000 359 -7.3138 2.00000 360 -7.3071 2.00000 361 -7.2834 2.00000 362 -7.2679 2.00000 363 -7.2039 2.00000 364 -7.1947 2.00000 365 -7.1660 2.00000 366 -7.1647 2.00000 367 -7.1415 2.00000 368 -7.1235 2.00000 369 -7.1137 2.00000 370 -7.1132 2.00000 371 -7.1009 2.00000 372 -7.0573 2.00000 373 -6.9983 2.00000 374 -6.9943 2.00000 375 -6.9919 2.00000 376 -6.9865 2.00000 377 -6.9703 2.00000 378 -6.9218 2.00000 379 -6.9009 2.00000 380 -6.8971 2.00000 381 -6.8944 2.00000 382 -6.8754 2.00000 383 -6.8568 2.00000 384 -6.8542 2.00000 385 -6.8446 2.00000 386 -6.8367 2.00000 387 -6.8123 2.00000 388 -6.8038 2.00000 389 -6.7927 2.00000 390 -6.7816 2.00000 391 -6.7689 2.00000 392 -6.7489 2.00000 393 -6.6457 2.00000 394 -6.6336 2.00000 395 -6.6161 2.00000 396 -6.6065 2.00000 397 -6.6063 2.00000 398 -6.6046 2.00000 399 -6.5964 2.00000 400 -6.5794 2.00000 401 -6.5738 2.00000 402 -6.5618 2.00000 403 -6.4367 2.00000 404 -6.4222 2.00000 405 -6.4205 2.00000 406 -6.4170 2.00000 407 -6.3600 2.00000 408 -6.3529 2.00000 409 -6.3488 2.00000 410 -6.3452 2.00000 411 -6.3231 2.00000 412 -6.2967 2.00000 413 -6.2849 2.00000 414 -6.2619 2.00000 415 -6.1965 2.00000 416 -6.1924 2.00000 417 -6.1747 2.00000 418 -6.1680 2.00000 419 -6.1677 2.00000 420 -6.1529 2.00000 421 -6.1490 2.00000 422 -6.1265 2.00000 423 -6.1121 2.00000 424 -6.0881 2.00000 425 -6.0366 2.00000 426 -6.0346 2.00000 427 -5.9887 2.00000 428 -5.9660 2.00000 429 -5.9638 2.00000 430 -5.9406 2.00000 431 -5.9389 2.00000 432 -5.9223 2.00000 433 -5.9184 2.00000 434 -5.8929 2.00000 435 -5.8601 2.00000 436 -5.8594 2.00000 437 -5.8339 2.00000 438 -5.8291 2.00000 439 -5.8256 2.00000 440 -5.8126 2.00000 441 -5.8033 2.00000 442 -5.7998 2.00000 443 -5.7936 2.00000 444 -5.7825 2.00000 445 -5.7738 2.00000 446 -5.7652 2.00000 447 -5.7501 2.00000 448 -5.7488 2.00000 449 -5.7230 2.00000 450 -5.7068 2.00000 451 -5.6864 2.00000 452 -5.6828 2.00000 453 -5.6685 2.00000 454 -5.6591 2.00000 455 -5.6506 2.00000 456 -5.6458 2.00000 457 -5.6079 2.00000 458 -5.5883 2.00000 459 -5.5736 2.00000 460 -5.5605 2.00000 461 -5.5133 2.00000 462 -5.4995 2.00000 463 -5.4842 2.00000 464 -5.4698 2.00000 465 -5.4657 2.00000 466 -5.4492 2.00000 467 -5.4299 2.00000 468 -5.3826 2.00000 469 -5.3722 2.00000 470 -5.3628 2.00000 471 -5.3490 2.00000 472 -5.3397 2.00000 473 -5.3349 2.00000 474 -5.3176 2.00000 475 -5.3090 2.00000 476 -5.3006 2.00000 477 -5.2710 2.00000 478 -5.2607 2.00000 479 -5.2593 2.00000 480 -5.2558 2.00000 481 -5.2356 2.00000 482 -5.2233 2.00000 483 -5.2011 2.00000 484 -5.1986 2.00000 485 -5.1934 2.00000 486 -5.1837 2.00000 487 -5.1725 2.00000 488 -5.1629 2.00000 489 -5.1483 2.00000 490 -5.1457 2.00000 491 -5.1456 2.00000 492 -5.1385 2.00000 493 -5.1208 2.00000 494 -5.1083 2.00000 495 -5.0969 2.00000 496 -5.0963 2.00000 497 -5.0725 2.00000 498 -5.0646 2.00000 499 -5.0517 2.00000 500 -5.0438 2.00000 501 -5.0251 2.00000 502 -5.0229 2.00000 503 -5.0145 2.00000 504 -5.0031 2.00000 505 -4.9978 2.00000 506 -4.9969 2.00000 507 -4.9546 2.00000 508 -4.9212 2.00000 509 -4.8792 2.00000 510 -4.8621 2.00000 511 -4.8515 2.00000 512 -4.8498 2.00000 513 -4.7875 2.00000 514 -4.7858 2.00000 515 -4.6943 2.00000 516 -4.6892 2.00000 517 -4.6777 2.00000 518 -4.6768 2.00000 519 -4.5150 2.00000 520 -4.5149 2.00000 521 -4.4375 2.00000 522 -4.4351 2.00000 523 -4.3889 2.00000 524 -4.3860 2.00000 525 -4.3172 2.00000 526 -4.3150 2.00000 527 -4.2663 2.00000 528 -4.2593 2.00000 529 -4.2247 2.00000 530 -4.2179 2.00000 531 -4.1877 2.00000 532 -4.1798 2.00000 533 -4.1632 2.00000 534 -4.1613 2.00000 535 -4.1101 2.00000 536 -4.0899 2.00000 537 -4.0315 2.00000 538 -4.0143 2.00000 539 -4.0131 2.00000 540 -4.0130 2.00000 541 -3.9994 2.00000 542 -3.9843 2.00000 543 -3.9703 2.00000 544 -3.9642 2.00000 545 -3.8841 2.00000 546 -3.8811 2.00000 547 -3.7148 2.00000 548 -3.7104 2.00000 549 -3.5463 2.00000 550 -3.5446 2.00000 551 -3.4350 2.00000 552 -3.4348 2.00000 553 -3.3665 2.00000 554 -3.3636 2.00000 555 -3.2495 2.00000 556 -3.2484 2.00000 557 -3.0661 2.00000 558 -3.0652 2.00000 559 -2.5601 2.00000 560 -2.5596 2.00000 561 -0.0748 0.00000 562 0.2663 0.00000 563 0.3900 0.00000 564 0.6591 0.00000 565 0.7129 0.00000 566 0.8264 0.00000 567 0.8619 0.00000 568 1.0723 0.00000 569 1.3104 0.00000 570 1.3823 0.00000 571 1.4079 0.00000 572 1.6149 0.00000 573 1.7230 0.00000 574 1.7463 0.00000 575 1.7570 0.00000 576 1.7774 0.00000 577 1.8859 0.00000 578 1.9017 0.00000 579 1.9137 0.00000 580 2.0072 0.00000 581 2.0170 0.00000 582 2.1150 0.00000 583 2.1448 0.00000 584 2.1881 0.00000 585 2.2246 0.00000 586 2.3476 0.00000 587 2.3642 0.00000 588 2.4295 0.00000 589 2.4329 0.00000 590 2.4474 0.00000 591 2.4633 0.00000 592 2.5483 0.00000 593 2.5537 0.00000 594 2.5619 0.00000 595 2.6237 0.00000 596 2.6425 0.00000 597 2.6741 0.00000 598 2.7224 0.00000 599 2.7392 0.00000 600 2.7544 0.00000 601 2.8070 0.00000 602 2.8232 0.00000 603 2.8254 0.00000 604 2.8776 0.00000 605 2.9165 0.00000 606 2.9249 0.00000 607 2.9478 0.00000 608 2.9609 0.00000 609 2.9686 0.00000 610 2.9878 0.00000 611 3.0139 0.00000 612 3.0188 0.00000 613 3.0395 0.00000 614 3.0805 0.00000 615 3.0807 0.00000 616 3.0939 0.00000 617 3.1357 0.00000 618 3.1472 0.00000 619 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0.000000 0.035425 14.62507 4.01306 11.62845 0.025086 -0.020349 -0.006201 14.62507 12.04254 11.62845 0.025086 0.020349 -0.006201 4.68552 12.04086 11.62845 0.025086 -0.020349 -0.006201 4.68552 4.01474 11.62845 0.025086 0.020349 -0.006201 9.96010 3.25333 10.94360 0.002934 -0.011223 -0.003857 9.96010 12.80227 10.94360 0.002934 0.011223 -0.003857 0.02055 11.28113 10.94360 0.002934 -0.011223 -0.003857 0.02055 4.77447 10.94360 0.002934 0.011223 -0.003857 10.68644 4.63155 15.40348 -0.001127 -0.007984 -0.007386 10.68644 11.42405 15.40348 -0.001127 0.007984 -0.007386 0.74689 12.65935 15.40348 -0.001127 -0.007984 -0.007386 0.74689 3.39625 15.40348 -0.001127 0.007984 -0.007386 7.55846 -0.00000 8.35497 -0.001040 0.000000 -0.007317 17.49801 8.02780 8.35497 -0.001040 0.000000 -0.007317 12.37582 -0.00000 13.59410 -0.019515 0.000000 0.020763 2.43627 8.02780 13.59410 -0.019515 0.000000 0.020763 7.60966 -0.00000 9.91731 -0.017391 0.000000 -0.014170 17.54921 8.02780 9.91731 -0.017391 0.000000 -0.014170 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0.000083 0.004097 6.12048 13.43402 13.56477 0.023673 -0.000083 0.004097 16.06003 10.64938 13.56477 0.023673 0.000083 0.004097 16.06003 5.40622 13.56477 0.023673 -0.000083 0.004097 13.60950 2.09172 9.64546 -0.013259 -0.004733 -0.009506 13.60950 13.96388 9.64546 -0.013259 0.004733 -0.009506 3.66995 10.11952 9.64546 -0.013259 -0.004733 -0.009506 3.66995 5.93608 9.64546 -0.013259 0.004733 -0.009506 8.25970 4.99445 8.86561 -0.002299 -0.009247 -0.006363 8.25970 11.06115 8.86561 -0.002299 0.009247 -0.006363 18.19925 13.02225 8.86561 -0.002299 -0.009247 -0.006363 18.19925 3.03335 8.86561 -0.002299 0.009247 -0.006363 8.95260 6.18879 16.81580 -0.005292 -0.007119 -0.006524 8.95260 9.86681 16.81580 -0.005292 0.007119 -0.006524 18.89215 14.21659 16.81580 -0.005292 -0.007119 -0.006524 18.89215 1.83901 16.81580 -0.005292 0.007119 -0.006524 9.41206 5.77715 8.30128 -0.014175 0.002852 -0.008153 9.41206 10.27845 8.30128 -0.014175 -0.002852 -0.008153 19.35161 13.80495 8.30128 -0.014175 0.002852 -0.008153 19.35161 2.25065 8.30128 -0.014175 -0.002852 -0.008153 10.47043 6.72884 16.86560 0.000679 0.007775 0.001508 10.47043 9.32676 16.86560 0.000679 -0.007775 0.001508 0.53088 14.75664 16.86560 0.000679 0.007775 0.001508 0.53088 1.29896 16.86560 0.000679 -0.007775 0.001508 8.89662 1.98921 12.97951 0.010403 -0.002218 0.003220 8.89662 14.06639 12.97951 0.010403 0.002218 0.003220 18.83617 10.01701 12.97951 0.010403 -0.002218 0.003220 18.83617 6.03859 12.97951 0.010403 0.002218 0.003220 10.93999 1.31590 9.48174 0.006299 -0.011034 -0.008102 10.93999 14.73970 9.48174 0.006299 0.011034 -0.008102 1.00044 9.34370 9.48174 0.006299 -0.011034 -0.008102 1.00044 6.71190 9.48174 0.006299 0.011034 -0.008102 10.44908 2.19727 13.19907 0.010250 -0.001706 0.013438 10.44908 13.85833 13.19907 0.010250 0.001706 0.013438 0.50953 10.22507 13.19907 0.010250 -0.001706 0.013438 0.50953 5.83053 13.19907 0.010250 0.001706 0.013438 9.36537 1.21639 9.29928 -0.018195 0.005499 -0.014019 9.36537 14.83921 9.29928 -0.018195 -0.005499 -0.014019 19.30492 9.24419 9.29928 -0.018195 0.005499 -0.014019 19.30492 6.81141 9.29928 -0.018195 -0.005499 -0.014019 5.95188 1.87154 10.64862 0.018817 -0.008201 -0.008030 5.95188 14.18406 10.64862 0.018817 0.008201 -0.008030 15.89143 9.89934 10.64862 0.018817 -0.008201 -0.008030 15.89143 6.15626 10.64862 0.018817 0.008201 -0.008030 13.85503 1.84069 12.88636 0.000216 0.001556 0.008902 13.85503 14.21491 12.88636 0.000216 -0.001556 0.008902 3.91548 9.86849 12.88636 0.000216 0.001556 0.008902 3.91548 6.18711 12.88636 0.000216 -0.001556 0.008902 6.76908 3.19845 10.35357 0.013130 -0.009356 -0.002152 6.76908 12.85715 10.35357 0.013130 0.009356 -0.002152 16.70863 11.22625 10.35357 0.013130 -0.009356 -0.002152 16.70863 4.82935 10.35357 0.013130 0.009356 -0.002152 12.78307 2.91741 13.27727 -0.008290 -0.012933 0.011825 12.78307 13.13819 13.27727 -0.008290 0.012933 0.011825 2.84352 10.94521 13.27727 -0.008290 -0.012933 0.011825 2.84352 5.11039 13.27727 -0.008290 0.012933 0.011825 16.51963 -0.00000 14.53326 0.020032 0.000000 -0.006687 6.58008 8.02780 14.53326 0.020032 0.000000 -0.006687 3.19947 -0.00000 7.43598 0.007759 0.000000 -0.007468 13.13902 8.02780 7.43598 0.007759 0.000000 -0.007468 17.46754 -0.00000 15.81372 0.008069 0.000000 -0.019429 7.52799 8.02780 15.81372 0.008069 0.000000 -0.019429 1.90875 -0.00000 6.52207 0.006060 0.000000 0.004925 11.84830 8.02780 6.52207 0.006060 0.000000 0.004925 ----------------------------------------------------------------------------------- total drift: -0.054496 0.000000 -0.003336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5450631454 eV energy without entropy= -1359.5450631454 energy(sigma->0) = -1359.54506315 d Force = 0.2673408E-02[ 0.180E-02, 0.355E-02] d Energy = 0.2754113E-02-0.807E-04 d Force = 0.1145803E+02[ 0.115E+02, 0.114E+02] d Ewald = 0.1145804E+02-0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002754 1 .order -0.002673 -0.003545 -0.001801 (g-gl).g = 0.167E-01 g.g = 0.152E-01 gl.gl = 0.159E-01 g(Force) = 0.152E-01 g(Stress)= 0.000E+00 ortho =-0.380E-03 gamma = 1.05307 trial = 0.23993 opt step = 0.40824 (harmonic = 0.48775) maximal distance =0.00490694 next E = -1359.545723 (d E = -0.00341) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8169547E-03 (-0.6766355E-01) number of electron 1119.9999977 magnetization augmentation part 69.8102672 magnetization free energy = -0.134125558775E+04 energy without entropy= -0.134125558775E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1436031E-02 (-0.1626807E-02) number of electron 1119.9999977 magnetization augmentation part 69.8109916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 0.9702 free energy = -0.134125702378E+04 energy without entropy= -0.134125702378E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8449180E-04 (-0.4352656E-04) number of electron 1119.9999977 magnetization augmentation part 69.8106622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 1.0141 1.7296 free energy = -0.134125693929E+04 energy without entropy= -0.134125693929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2331022E-04 (-0.2741189E-04) number of electron 1119.9999977 magnetization augmentation part 69.8104012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 2.0595 0.8881 0.8881 free energy = -0.134125691598E+04 energy without entropy= -0.134125691598E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7595227E-06 (-0.4663612E-05) number of electron 1119.9999977 magnetization augmentation part 69.8104012 magnetization free energy = -0.134125691522E+04 energy without entropy= -0.134125691522E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7193 2 -38.7193 3 -39.8994 4 -39.8994 5 -39.1459 6 -39.1459 7 -39.6819 8 -39.6819 9 -38.2388 10 -38.2388 11 -38.2388 12 -38.2388 13 -40.1808 14 -40.1808 15 -40.1808 16 -40.1808 17 -98.0981 18 -98.0981 19 -98.0981 20 -98.0981 21 -99.1200 22 -99.1200 23 -99.1200 24 -99.1200 25 -99.1929 26 -99.1929 27 -99.1929 28 -99.1929 29 -98.0112 30 -98.0112 31 -98.0112 32 -98.0112 33 -95.4065 34 -95.4065 35 -95.4065 36 -95.4065 37 -97.2451 38 -97.2451 39 -97.6770 40 -97.6770 41 -97.3825 42 -97.3825 43 -97.7930 44 -97.7930 45 -96.7681 46 -96.7681 47 -96.7681 48 -96.7681 49 -77.4748 50 -77.4748 51 -77.4748 52 -77.4748 53 -77.7355 54 -77.7355 55 -77.7355 56 -77.7355 57 -77.4075 58 -77.4075 59 -77.4075 60 -77.4075 61 -77.7749 62 -77.7749 63 -77.7749 64 -77.7749 65 -77.7501 66 -77.7501 67 -77.7501 68 -77.7501 69 -79.0895 70 -79.0895 71 -79.0895 72 -79.0895 73 -78.6697 74 -78.6697 75 -78.6697 76 -78.6697 77 -78.2730 78 -78.2730 79 -78.2730 80 -78.2730 81 -78.7091 82 -78.7091 83 -78.7091 84 -78.7091 85 -78.7661 86 -78.7661 87 -78.7661 88 -78.7661 89 -78.8188 90 -78.8188 91 -78.8188 92 -78.8188 93 -77.7949 94 -77.7949 95 -77.7949 96 -77.7949 97 -77.8657 98 -77.8657 99 -77.8657 100 -77.8657 101 -78.9019 102 -78.9019 103 -78.9019 104 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-0.001083 ----------------------------------------------------------------------------------- total drift: -0.082398 0.000000 0.004940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5459647633 eV energy without entropy= -1359.5459647633 energy(sigma->0) = -1359.54596476 d Force = 0.8827026E-03[ 0.502E-03, 0.126E-02] d Energy = 0.9016179E-03-0.189E-04 d Force = 0.8060542E+01[ 0.807E+01, 0.805E+01] d Ewald = 0.8060543E+01-0.111E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6817731E-02 (-0.2700223E+00) number of electron 1119.9999979 magnetization augmentation part 69.8106319 magnetization free energy = -0.134125009825E+04 energy without entropy= -0.134125009825E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5726816E-02 (-0.6472710E-02) number of electron 1119.9999979 magnetization augmentation part 69.8123287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 0.9726 free energy = -0.134125582507E+04 energy without entropy= -0.134125582507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3509968E-03 (-0.1742931E-03) number of electron 1119.9999979 magnetization augmentation part 69.8114415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3664 1.0125 1.7203 free energy = -0.134125547407E+04 energy without entropy= -0.134125547407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1039583E-03 (-0.1111488E-03) number of electron 1119.9999979 magnetization augmentation part 69.8108536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 2.0617 0.8830 0.8830 free energy = -0.134125537011E+04 energy without entropy= -0.134125537011E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6246264E-05 (-0.1928623E-04) number of electron 1119.9999979 magnetization augmentation part 69.8109731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 2.3856 0.8889 0.8883 0.8883 free energy = -0.134125536387E+04 energy without entropy= -0.134125536387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1181426E-05 (-0.4074304E-05) number of electron 1119.9999979 magnetization augmentation part 69.8109731 magnetization free energy = -0.134125536505E+04 energy without entropy= -0.134125536505E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7241 2 -38.7241 3 -39.8987 4 -39.8987 5 -39.1479 6 -39.1479 7 -39.6816 8 -39.6816 9 -38.2417 10 -38.2417 11 -38.2417 12 -38.2417 13 -40.1798 14 -40.1798 15 -40.1798 16 -40.1798 17 -98.1052 18 -98.1052 19 -98.1052 20 -98.1052 21 -99.1207 22 -99.1207 23 -99.1207 24 -99.1207 25 -99.1894 26 -99.1894 27 -99.1894 28 -99.1894 29 -98.0113 30 -98.0113 31 -98.0113 32 -98.0113 33 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-0.043803 0.000000 -0.009470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5451935421 eV energy without entropy= -1359.5451935421 energy(sigma->0) = -1359.54519354 d Force =-0.8242939E-03[-0.265E-02, 0.100E-02] d Energy =-0.7712212E-03-0.531E-04 d Force = 0.1617726E+02[ 0.162E+02, 0.161E+02] d Ewald = 0.1617726E+02-0.642E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1260007E-02 (-0.1419982E+00) number of electron 1119.9999977 magnetization augmentation part 69.8109876 magnetization free energy = -0.134125410386E+04 energy without entropy= -0.134125410386E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2977114E-02 (-0.3354566E-02) number of electron 1119.9999977 magnetization augmentation part 69.8103314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9673 0.9673 free energy = -0.134125708097E+04 energy without entropy= -0.134125708097E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1888960E-03 (-0.8954828E-04) number of electron 1119.9999977 magnetization augmentation part 69.8103949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 1.0224 1.6947 free energy = -0.134125689208E+04 energy without entropy= -0.134125689208E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4840194E-04 (-0.5610879E-04) number of electron 1119.9999977 magnetization augmentation part 69.8106749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2754 2.0087 0.9087 0.9087 free energy = -0.134125684367E+04 energy without entropy= -0.134125684367E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1194538E-05 (-0.9578635E-05) number of electron 1119.9999977 magnetization augmentation part 69.8106749 magnetization free energy = -0.134125684248E+04 energy without entropy= -0.134125684248E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7223 2 -38.7223 3 -39.8990 4 -39.8990 5 -39.1465 6 -39.1465 7 -39.6821 8 -39.6821 9 -38.2408 10 -38.2408 11 -38.2408 12 -38.2408 13 -40.1799 14 -40.1799 15 -40.1799 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-0.006600 1.90875 -0.00000 6.52215 0.002383 -0.000000 -0.004071 11.84830 8.02780 6.52215 0.002383 -0.000000 -0.004071 ----------------------------------------------------------------------------------- total drift: -0.078235 0.000000 -0.011339 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5461063872 eV energy without entropy= -1359.5461063872 energy(sigma->0) = -1359.54610639 d Force = 0.9714868E-03[ 0.189E-04, 0.192E-02] d Energy = 0.9128451E-03 0.586E-04 d Force =-0.1174399E+02[-0.117E+02,-0.118E+02] d Ewald =-0.1174400E+02 0.418E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2756203E-03 (-0.1857155E+00) number of electron 1119.9999979 magnetization augmentation part 69.8092863 magnetization free energy = -0.134125711929E+04 energy without entropy= -0.134125711929E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3885535E-02 (-0.4246849E-02) number of electron 1119.9999979 magnetization augmentation part 69.8100829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 0.9447 free energy = -0.134126100483E+04 energy without entropy= -0.134126100483E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1892709E-03 (-0.9952827E-04) number of electron 1119.9999979 magnetization augmentation part 69.8097835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 1.1150 1.5627 free energy = -0.134126081556E+04 energy without entropy= -0.134126081556E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6689216E-04 (-0.5220234E-04) number of electron 1119.9999979 magnetization augmentation part 69.8094173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 1.8296 0.9935 0.9935 free energy = -0.134126074867E+04 energy without entropy= -0.134126074867E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9544019E-06 (-0.9476895E-05) number of electron 1119.9999979 magnetization augmentation part 69.8094173 magnetization free energy = -0.134126074771E+04 energy without entropy= -0.134126074771E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7217 2 -38.7217 3 -39.8985 4 -39.8985 5 -39.1450 6 -39.1450 7 -39.6832 8 -39.6832 9 -38.2384 10 -38.2384 11 -38.2384 12 -38.2384 13 -40.1811 14 -40.1811 15 -40.1811 16 -40.1811 17 -98.0996 18 -98.0996 19 -98.0996 20 -98.0996 21 -99.1197 22 -99.1197 23 -99.1197 24 -99.1197 25 -99.1909 26 -99.1909 27 -99.1909 28 -99.1909 29 -98.0115 30 -98.0115 31 -98.0115 32 -98.0115 33 -95.4069 34 -95.4069 35 -95.4069 36 -95.4069 37 -97.2478 38 -97.2478 39 -97.6779 40 -97.6779 41 -97.3831 42 -97.3831 43 -97.7914 44 -97.7914 45 -96.7665 46 -96.7665 47 -96.7665 48 -96.7665 49 -77.4750 50 -77.4750 51 -77.4750 52 -77.4750 53 -77.7383 54 -77.7383 55 -77.7383 56 -77.7383 57 -77.4115 58 -77.4115 59 -77.4115 60 -77.4115 61 -77.7792 62 -77.7792 63 -77.7792 64 -77.7792 65 -77.7563 66 -77.7563 67 -77.7563 68 -77.7563 69 -79.0918 70 -79.0918 71 -79.0918 72 -79.0918 73 -78.6685 74 -78.6685 75 -78.6685 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9.29893 -0.000397 -0.021348 -0.010776 19.30316 9.24346 9.29893 -0.000397 0.021348 -0.010776 19.30316 6.81214 9.29893 -0.000397 -0.021348 -0.010776 5.95312 1.87155 10.64830 0.012494 -0.003067 -0.010527 5.95312 14.18405 10.64830 0.012494 0.003067 -0.010527 15.89267 9.89935 10.64830 0.012494 -0.003067 -0.010527 15.89267 6.15625 10.64830 0.012494 0.003067 -0.010527 13.85469 1.84134 12.88775 -0.003480 0.019543 -0.007517 13.85469 14.21426 12.88775 -0.003480 -0.019543 -0.007517 3.91514 9.86914 12.88775 -0.003480 0.019543 -0.007517 3.91514 6.18646 12.88775 -0.003480 -0.019543 -0.007517 6.76942 3.19830 10.35368 0.004794 -0.008984 -0.004195 6.76942 12.85730 10.35368 0.004794 0.008984 -0.004195 16.70897 11.22610 10.35368 0.004794 -0.008984 -0.004195 16.70897 4.82950 10.35368 0.004794 0.008984 -0.004195 12.78502 2.91829 13.27931 -0.017391 -0.002206 0.011232 12.78502 13.13731 13.27931 -0.017391 0.002206 0.011232 2.84547 10.94609 13.27931 -0.017391 -0.002206 0.011232 2.84547 5.10951 13.27931 -0.017391 0.002206 0.011232 16.51971 -0.00000 14.53154 -0.007973 0.000000 -0.007770 6.58016 8.02780 14.53154 -0.007973 0.000000 -0.007770 3.19919 -0.00000 7.43563 0.000760 0.000000 -0.002329 13.13874 8.02780 7.43563 0.000760 0.000000 -0.002329 17.46685 -0.00000 15.81240 0.003937 0.000000 0.007841 7.52730 8.02780 15.81240 0.003937 0.000000 0.007841 1.90879 -0.00000 6.52218 -0.002996 0.000000 -0.013197 11.84834 8.02780 6.52218 -0.002996 0.000000 -0.013197 ----------------------------------------------------------------------------------- total drift: -0.061748 0.000000 -0.004783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5494682041 eV energy without entropy= -1359.5494682041 energy(sigma->0) = -1359.54946820 d Force = 0.3389680E-02[ 0.269E-02, 0.409E-02] d Energy = 0.3361817E-02 0.279E-04 d Force = 0.1126455E+02[ 0.113E+02, 0.112E+02] d Ewald = 0.1126455E+02-0.283E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003362 1 .order -0.003390 -0.004093 -0.002686 (g-gl).g = 0.139E-01 g.g = 0.141E-01 gl.gl = 0.152E-01 g(Force) = 0.141E-01 g(Stress)= 0.000E+00 ortho =-0.775E-04 gamma = 0.91789 trial = 0.29207 opt step = 0.84964 (harmonic = 0.84964) maximal distance =0.01003154 next E = -1359.552060 (d E = -0.00595) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9902986E-02 (-0.6753927E+00) number of electron 1119.9999984 magnetization augmentation part 69.8068955 magnetization free energy = -0.134125084568E+04 energy without entropy= -0.134125084568E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1426376E-01 (-0.1555199E-01) number of electron 1119.9999984 magnetization augmentation part 69.8089712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9448 0.9448 free energy = -0.134126510944E+04 energy without entropy= -0.134126510944E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6675381E-03 (-0.3592913E-03) number of electron 1119.9999984 magnetization augmentation part 69.8079021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 1.1061 1.5762 free energy = -0.134126444190E+04 energy without entropy= -0.134126444190E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2416272E-03 (-0.1946650E-03) number of electron 1119.9999984 magnetization augmentation part 69.8070243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 1.8107 1.0011 1.0011 free energy = -0.134126420027E+04 energy without entropy= -0.134126420027E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1006387E-04 (-0.3625789E-04) number of electron 1119.9999984 magnetization augmentation part 69.8070933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 2.4298 1.0741 1.0741 0.8295 free energy = -0.134126419021E+04 energy without entropy= -0.134126419021E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8973133E-05 (-0.9101916E-05) number of electron 1119.9999984 magnetization augmentation part 69.8070933 magnetization free energy = -0.134126419918E+04 energy without entropy= -0.134126419918E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7210 2 -38.7210 3 -39.8971 4 -39.8971 5 -39.1414 6 -39.1414 7 -39.6862 8 -39.6862 9 -38.2331 10 -38.2331 11 -38.2331 12 -38.2331 13 -40.1834 14 -40.1834 15 -40.1834 16 -40.1834 17 -98.0982 18 -98.0982 19 -98.0982 20 -98.0982 21 -99.1181 22 -99.1181 23 -99.1181 24 -99.1181 25 -99.1881 26 -99.1881 27 -99.1881 28 -99.1881 29 -98.0096 30 -98.0096 31 -98.0096 32 -98.0096 33 -95.4048 34 -95.4048 35 -95.4048 36 -95.4048 37 -97.2533 38 -97.2533 39 -97.6746 40 -97.6746 41 -97.3836 42 -97.3836 43 -97.7915 44 -97.7915 45 -96.7631 46 -96.7631 47 -96.7631 48 -96.7631 49 -77.4786 50 -77.4786 51 -77.4786 52 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5518726132 eV energy without entropy= -1359.5518726132 energy(sigma->0) = -1359.55187261 d Force = 0.2224161E-02[-0.680E-03, 0.513E-02] d Energy = 0.2404409E-02-0.180E-03 d Force = 0.2168639E+02[ 0.218E+02, 0.216E+02] d Ewald = 0.2168639E+02-0.527E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4493431E-03 (-0.1222838E+00) number of electron 1119.9999986 magnetization augmentation part 69.8073564 magnetization free energy = -0.134126463955E+04 energy without entropy= -0.134126463955E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2510991E-02 (-0.2721498E-02) number of electron 1119.9999986 magnetization augmentation part 69.8077647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8948 0.8948 free energy = -0.134126715054E+04 energy without entropy= -0.134126715054E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1076134E-03 (-0.6124303E-04) number of electron 1119.9999986 magnetization augmentation part 69.8076254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 1.0095 1.8581 free energy = -0.134126704293E+04 energy without entropy= -0.134126704293E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4342878E-04 (-0.4179952E-04) number of electron 1119.9999986 magnetization augmentation part 69.8073432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 2.1387 0.9036 0.9036 free energy = -0.134126699950E+04 energy without entropy= -0.134126699950E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7137423E-06 (-0.8189982E-05) number of electron 1119.9999986 magnetization augmentation part 69.8073432 magnetization free energy = -0.134126700022E+04 energy without entropy= -0.134126700022E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7207 2 -38.7207 3 -39.8951 4 -39.8951 5 -39.1409 6 -39.1409 7 -39.6867 8 -39.6867 9 -38.2312 10 -38.2312 11 -38.2312 12 -38.2312 13 -40.1844 14 -40.1844 15 -40.1844 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0.001094 15.79390 5.21138 10.32982 0.035222 0.014427 0.001094 13.42777 2.66557 12.54293 0.001162 -0.019222 0.040526 13.42777 13.39003 12.54293 0.001162 0.019222 0.040526 3.48822 10.69337 12.54293 0.001162 -0.019222 0.040526 3.48822 5.36223 12.54293 0.001162 0.019222 0.040526 17.45582 -0.00000 14.82261 0.056908 -0.000000 -0.035737 7.51627 8.02780 14.82261 0.056908 -0.000000 -0.035737 2.18326 -0.00000 7.45473 0.023769 -0.000000 0.006327 12.12281 8.02780 7.45473 0.023769 -0.000000 0.006327 19.61888 -0.00000 11.23104 0.013684 -0.000000 0.009807 9.67933 8.02780 11.23104 0.013684 -0.000000 0.009807 10.66901 -0.00000 15.67119 -0.039568 -0.000000 0.010039 0.72946 8.02780 15.67119 -0.039568 -0.000000 0.010039 14.62875 4.01276 11.62908 0.016818 0.001636 -0.004313 14.62875 12.04284 11.62908 0.016818 -0.001636 -0.004313 4.68920 12.04056 11.62908 0.016818 0.001636 -0.004313 4.68920 4.01504 11.62908 0.016818 -0.001636 -0.004313 9.96390 3.24892 10.94548 0.010241 0.005476 0.024808 9.96390 12.80668 10.94548 0.010241 -0.005476 0.024808 0.02435 11.27672 10.94548 0.010241 0.005476 0.024808 0.02435 4.77888 10.94548 0.010241 -0.005476 0.024808 10.68548 4.62877 15.40117 0.006737 0.001566 -0.002811 10.68548 11.42683 15.40117 0.006737 -0.001566 -0.002811 0.74593 12.65657 15.40117 0.006737 0.001566 -0.002811 0.74593 3.39903 15.40117 0.006737 -0.001566 -0.002811 7.55780 -0.00000 8.34867 0.010397 -0.000000 -0.007240 17.49735 8.02780 8.34867 0.010397 -0.000000 -0.007240 12.37703 -0.00000 13.60997 0.021875 -0.000000 0.007402 2.43748 8.02780 13.60997 0.021875 -0.000000 0.007402 7.61219 -0.00000 9.90993 -0.024235 -0.000000 0.001461 17.55174 8.02780 9.90993 -0.024235 -0.000000 0.001461 10.91170 -0.00000 12.94235 0.005754 -0.000000 -0.014704 0.97215 8.02780 12.94235 0.005754 -0.000000 -0.014704 18.80285 -0.00000 13.87325 -0.003118 -0.000000 0.013996 8.86330 8.02780 13.87325 -0.003118 -0.000000 0.013996 0.75648 -0.00000 8.56576 -0.064564 -0.000000 0.045865 10.69603 8.02780 8.56576 -0.064564 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3.66717 10.12034 9.64529 -0.000103 0.017387 -0.012440 3.66717 5.93526 9.64529 -0.000103 -0.017387 -0.012440 8.26092 4.99045 8.86020 0.010171 -0.009109 0.001765 8.26092 11.06515 8.86020 0.010171 0.009109 0.001765 18.20047 13.01825 8.86020 0.010171 -0.009109 0.001765 18.20047 3.03735 8.86020 0.010171 0.009109 0.001765 8.95048 6.18844 16.80954 0.006542 -0.002722 -0.003954 8.95048 9.86716 16.80954 0.006542 0.002722 -0.003954 18.89003 14.21624 16.80954 0.006542 -0.002722 -0.003954 18.89003 1.83936 16.80954 0.006542 0.002722 -0.003954 9.41341 5.77995 8.30284 0.036766 0.014825 0.018046 9.41341 10.27565 8.30284 0.036766 -0.014825 0.018046 19.35296 13.80775 8.30284 0.036766 0.014825 0.018046 19.35296 2.24785 8.30284 0.036766 -0.014825 0.018046 10.47011 6.72684 16.86129 -0.015795 0.001172 -0.004930 10.47011 9.32876 16.86129 -0.015795 -0.001172 -0.004930 0.53056 14.75464 16.86129 -0.015795 0.001172 -0.004930 0.53056 1.30096 16.86129 -0.015795 -0.001172 -0.004930 8.89977 1.98630 12.98284 0.031430 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6.15632 10.64761 0.002513 0.001091 -0.010841 13.85414 1.84269 12.88949 0.006893 0.015633 -0.017551 13.85414 14.21291 12.88949 0.006893 -0.015633 -0.017551 3.91459 9.87049 12.88949 0.006893 0.015633 -0.017551 3.91459 6.18511 12.88949 0.006893 -0.015633 -0.017551 6.77005 3.19787 10.35373 -0.006468 -0.007589 -0.006845 6.77005 12.85773 10.35373 -0.006468 0.007589 -0.006845 16.70960 11.22567 10.35373 -0.006468 -0.007589 -0.006845 16.70960 4.82993 10.35373 -0.006468 0.007589 -0.006845 12.78722 2.91941 13.28243 -0.008450 0.005380 -0.010520 12.78722 13.13619 13.28243 -0.008450 -0.005380 -0.010520 2.84767 10.94721 13.28243 -0.008450 0.005380 -0.010520 2.84767 5.10839 13.28243 -0.008450 -0.005380 -0.010520 16.51977 -0.00000 14.52903 -0.047605 -0.000000 -0.008544 6.58022 8.02780 14.52903 -0.047605 -0.000000 -0.008544 3.19890 -0.00000 7.43507 -0.021999 -0.000000 0.006405 13.13845 8.02780 7.43507 -0.021999 -0.000000 0.006405 17.46603 -0.00000 15.81072 -0.003103 -0.000000 0.029399 7.52648 8.02780 15.81072 -0.003103 -0.000000 0.029399 1.90880 -0.00000 6.52207 -0.011056 -0.000000 -0.019189 11.84835 8.02780 6.52207 -0.011056 -0.000000 -0.019189 ----------------------------------------------------------------------------------- total drift: -0.078340 0.000000 0.007675 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5545370777 eV energy without entropy= -1359.5545370777 energy(sigma->0) = -1359.55453708 d Force = 0.2557487E-02[ 0.228E-02, 0.284E-02] d Energy = 0.2664465E-02-0.107E-03 d Force = 0.9294921E+01[ 0.932E+01, 0.927E+01] d Ewald = 0.9294916E+01 0.475E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002664 1 .order -0.002557 -0.002840 -0.002275 (g-gl).g = 0.238E-01 g.g = 0.232E-01 gl.gl = 0.141E-01 g(Force) = 0.232E-01 g(Stress)= 0.000E+00 ortho =-0.122E-02 gamma = 1.69047 trial = 0.13412 opt step = 0.53646 (harmonic = 0.67432) maximal distance =0.01079824 next E = -1359.559012 (d E = -0.00714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1735694E-01 (-0.1096778E+01) number of electron 1119.9999992 magnetization augmentation part 69.8079403 magnetization free energy = -0.134124964256E+04 energy without entropy= -0.134124964256E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2252202E-01 (-0.2437805E-01) number of electron 1119.9999992 magnetization augmentation part 69.8104016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8853 0.8853 free energy = -0.134127216458E+04 energy without entropy= -0.134127216458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1019688E-02 (-0.5547826E-03) number of electron 1119.9999992 magnetization augmentation part 69.8089318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 1.0113 1.8370 free energy = -0.134127114489E+04 energy without entropy= -0.134127114489E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4658922E-03 (-0.3979931E-03) number of electron 1119.9999992 magnetization augmentation part 69.8075608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 2.1180 0.9012 0.9012 free energy = -0.134127067900E+04 energy without entropy= -0.134127067900E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8837102E-05 (-0.7984872E-04) number of electron 1119.9999992 magnetization augmentation part 69.8077416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.4305 1.0112 1.0112 0.8290 free energy = -0.134127067016E+04 energy without entropy= -0.134127067016E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4138084E-05 (-0.2903251E-04) number of electron 1119.9999992 magnetization augmentation part 69.8078721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 2.3989 0.9835 0.9835 0.9862 0.9862 free energy = -0.134127067430E+04 energy without entropy= -0.134127067430E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2678527E-05 (-0.2470774E-05) number of electron 1119.9999992 magnetization augmentation part 69.8078721 magnetization free energy = -0.134127067162E+04 energy without entropy= -0.134127067162E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7209 2 -38.7209 3 -39.8893 4 -39.8893 5 -39.1414 6 -39.1414 7 -39.6874 8 -39.6874 9 -38.2275 10 -38.2275 11 -38.2275 12 -38.2275 13 -40.1871 14 -40.1871 15 -40.1871 16 -40.1871 17 -98.0951 18 -98.0951 19 -98.0951 20 -98.0951 21 -99.1137 22 -99.1137 23 -99.1137 24 -99.1137 25 -99.1875 26 -99.1875 27 -99.1875 28 -99.1875 29 -98.0125 30 -98.0125 31 -98.0125 32 -98.0125 33 -95.4040 34 -95.4040 35 -95.4040 36 -95.4040 37 -97.2561 38 -97.2561 39 -97.6737 40 -97.6737 41 -97.3825 42 -97.3825 43 -97.7884 44 -97.7884 45 -96.7623 46 -96.7623 47 -96.7623 48 -96.7623 49 -77.4858 50 -77.4858 51 -77.4858 52 -77.4858 53 -77.7335 54 -77.7335 55 -77.7335 56 -77.7335 57 -77.4035 58 -77.4035 59 -77.4035 60 -77.4035 61 -77.7817 62 -77.7817 63 -77.7817 64 -77.7817 65 -77.7493 66 -77.7493 67 -77.7493 68 -77.7493 69 -79.0862 70 -79.0862 71 -79.0862 72 -79.0862 73 -78.6542 74 -78.6542 75 -78.6542 76 -78.6542 77 -78.2647 78 -78.2647 79 -78.2647 80 -78.2647 81 -78.7093 82 -78.7093 83 -78.7093 84 -78.7093 85 -78.7585 86 -78.7585 87 -78.7585 88 -78.7585 89 -78.8068 90 -78.8068 91 -78.8068 92 -78.8068 93 -77.8025 94 -77.8025 95 -77.8025 96 -77.8025 97 -77.8697 98 -77.8697 99 -77.8697 100 -77.8697 101 -78.8950 102 -78.8950 103 -78.8950 104 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0.014399 11.84818 8.02780 6.52156 -0.005259 -0.000000 0.014399 ----------------------------------------------------------------------------------- total drift: -0.086937 0.000000 -0.028302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5577819826 eV energy without entropy= -1359.5577819826 energy(sigma->0) = -1359.55778198 d Force = 0.3211454E-02[-0.402E-03, 0.683E-02] d Energy = 0.3244905E-02-0.335E-04 d Force = 0.2814565E+02[ 0.283E+02, 0.279E+02] d Ewald = 0.2814559E+02 0.572E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9023308E-04 (-0.9868351E-01) number of electron 1119.9999993 magnetization augmentation part 69.8093438 magnetization free energy = -0.134127076453E+04 energy without entropy= -0.134127076453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2031107E-02 (-0.2238107E-02) number of electron 1119.9999993 magnetization augmentation part 69.8105007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 0.9162 free energy = -0.134127279564E+04 energy without entropy= -0.134127279564E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1027285E-03 (-0.5291980E-04) number of electron 1119.9999993 magnetization augmentation part 69.8100000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 1.0497 1.7883 free energy = -0.134127269291E+04 energy without entropy= -0.134127269291E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3606289E-04 (-0.3722029E-04) number of electron 1119.9999993 magnetization augmentation part 69.8094785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 2.0603 0.9038 0.9038 free energy = -0.134127265685E+04 energy without entropy= -0.134127265685E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3634632E-06 (-0.6911065E-05) number of electron 1119.9999993 magnetization augmentation part 69.8094785 magnetization free energy = -0.134127265721E+04 energy without entropy= -0.134127265721E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test 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0.006483 0.000000 0.004686 14.63183 4.01251 11.62928 0.007277 0.013188 0.000088 14.63183 12.04309 11.62928 0.007277 -0.013188 0.000088 4.69228 12.04031 11.62928 0.007277 0.013188 0.000088 4.69228 4.01529 11.62928 0.007277 -0.013188 0.000088 9.96673 3.24624 10.94747 0.006856 0.018200 0.031817 9.96673 12.80936 10.94747 0.006856 -0.018200 0.031817 0.02718 11.27404 10.94747 0.006856 0.018200 0.031817 0.02718 4.78156 10.94747 0.006856 -0.018200 0.031817 10.68512 4.62699 15.39959 0.001190 0.007967 0.001195 10.68512 11.42861 15.39959 0.001190 -0.007967 0.001195 0.74557 12.65479 15.39959 0.001190 0.007967 0.001195 0.74557 3.40081 15.39959 0.001190 -0.007967 0.001195 7.55770 -0.00000 8.34432 0.004735 0.000000 -0.016586 17.49725 8.02780 8.34432 0.004735 0.000000 -0.016586 12.37826 -0.00000 13.62056 -0.029091 0.000000 0.023948 2.43871 8.02780 13.62056 -0.029091 0.000000 0.023948 7.61290 -0.00000 9.90514 -0.024376 0.000000 0.002277 17.55245 8.02780 9.90514 -0.024376 0.000000 0.002277 10.91514 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0.001724 6.12697 13.43864 13.56360 0.002044 -0.002514 0.001724 16.06652 10.64476 13.56360 0.002044 0.002514 0.001724 16.06652 5.41084 13.56360 0.002044 -0.002514 0.001724 13.60482 2.09357 9.64469 -0.008324 0.002209 -0.012445 13.60482 13.96203 9.64469 -0.008324 -0.002209 -0.012445 3.66527 10.12137 9.64469 -0.008324 0.002209 -0.012445 3.66527 5.93423 9.64469 -0.008324 -0.002209 -0.012445 8.26202 4.98750 8.85680 0.016527 -0.004471 -0.000863 8.26202 11.06810 8.85680 0.016527 0.004471 -0.000863 18.20157 13.01530 8.85680 0.016527 -0.004471 -0.000863 18.20157 3.04030 8.85680 0.016527 0.004471 -0.000863 8.94933 6.18808 16.80535 0.018766 -0.001327 -0.007750 8.94933 9.86752 16.80535 0.018766 0.001327 -0.007750 18.88888 14.21588 16.80535 0.018766 -0.001327 -0.007750 18.88888 1.83972 16.80535 0.018766 0.001327 -0.007750 9.41524 5.78219 8.30435 -0.024326 -0.007539 0.005877 9.41524 10.27341 8.30435 -0.024326 0.007539 0.005877 19.35479 13.80999 8.30435 -0.024326 -0.007539 0.005877 19.35479 2.24561 8.30435 -0.024326 0.007539 0.005877 10.46942 6.72568 16.85842 -0.013619 0.005335 -0.001376 10.46942 9.32992 16.85842 -0.013619 -0.005335 -0.001376 0.52987 14.75348 16.85842 -0.013619 0.005335 -0.001376 0.52987 1.30212 16.85842 -0.013619 -0.005335 -0.001376 8.90293 1.98433 12.98481 0.021146 -0.003477 0.001636 8.90293 14.07127 12.98481 0.021146 0.003477 0.001636 18.84248 10.01213 12.98481 0.021146 -0.003477 0.001636 18.84248 6.04347 12.98481 0.021146 0.003477 0.001636 10.93447 1.31541 9.48288 -0.003520 -0.018175 -0.012732 10.93447 14.74019 9.48288 -0.003520 0.018175 -0.012732 0.99492 9.34321 9.48288 -0.003520 -0.018175 -0.012732 0.99492 6.71239 9.48288 -0.003520 0.018175 -0.012732 10.45513 2.20090 13.20822 0.008552 -0.010263 0.009946 10.45513 13.85470 13.20822 0.008552 0.010263 0.009946 0.51558 10.22870 13.20822 0.008552 -0.010263 0.009946 0.51558 5.82690 13.20822 0.008552 0.010263 0.009946 9.35873 1.21541 9.29707 -0.000709 0.010898 -0.013007 9.35873 14.84019 9.29707 -0.000709 -0.010898 -0.013007 19.29828 9.24321 9.29707 -0.000709 0.010898 -0.013007 19.29828 6.81239 9.29707 -0.000709 -0.010898 -0.013007 5.95743 1.87133 10.64655 -0.002278 -0.014642 -0.005482 5.95743 14.18427 10.64655 -0.002278 0.014642 -0.005482 15.89698 9.89913 10.64655 -0.002278 -0.014642 -0.005482 15.89698 6.15647 10.64655 -0.002278 0.014642 -0.005482 13.85382 1.84447 12.89097 0.028097 -0.017321 -0.009448 13.85382 14.21113 12.89097 0.028097 0.017321 -0.009448 3.91427 9.87227 12.89097 0.028097 -0.017321 -0.009448 3.91427 6.18333 12.89097 0.028097 0.017321 -0.009448 6.77066 3.19722 10.35359 0.018701 0.005965 -0.007599 6.77066 12.85838 10.35359 0.018701 -0.005965 -0.007599 16.71021 11.22502 10.35359 0.018701 0.005965 -0.007599 16.71021 4.83058 10.35359 0.018701 -0.005965 -0.007599 12.78946 2.92083 13.28554 -0.012374 0.013890 -0.012331 12.78946 13.13477 13.28554 -0.012374 -0.013890 -0.012331 2.84991 10.94863 13.28554 -0.012374 0.013890 -0.012331 2.84991 5.10697 13.28554 -0.012374 -0.013890 -0.012331 16.51861 -0.00000 14.52604 0.003656 0.000000 0.009906 6.57906 8.02780 14.52604 0.003656 0.000000 0.009906 3.19794 -0.00000 7.43465 -0.010365 0.000000 0.009417 13.13749 8.02780 7.43465 -0.010365 0.000000 0.009417 17.46503 -0.00000 15.80959 -0.002716 0.000000 -0.011449 7.52548 8.02780 15.80959 -0.002716 0.000000 -0.011449 1.90853 -0.00000 6.52156 -0.006656 0.000000 0.004827 11.84808 8.02780 6.52156 -0.006656 0.000000 0.004827 ----------------------------------------------------------------------------------- total drift: -0.108541 0.000000 -0.031307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5598650760 eV energy without entropy= -1359.5598650760 energy(sigma->0) = -1359.55986508 d Force = 0.2090328E-02[ 0.159E-02, 0.260E-02] d Energy = 0.2083093E-02 0.723E-05 d Force = 0.9256161E+01[ 0.927E+01, 0.924E+01] d Ewald = 0.9256161E+01 0.317E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002083 1 .order -0.002090 -0.002595 -0.001585 (g-gl).g = 0.123E-01 g.g = 0.126E-01 gl.gl = 0.232E-01 g(Force) = 0.126E-01 g(Stress)= 0.000E+00 ortho =-0.100E-02 gamma = 0.52899 trial = 0.21458 opt step = 0.55146 (harmonic = 0.55146) maximal distance =0.00640090 next E = -1359.561117 (d E = -0.00333) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3559275E-02 (-0.2426827E+00) number of electron 1119.9999992 magnetization augmentation part 69.8117597 magnetization free energy = -0.134126909758E+04 energy without entropy= -0.134126909758E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4986202E-02 (-0.5499508E-02) number of electron 1119.9999992 magnetization augmentation part 69.8138451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9187 0.9187 free energy = -0.134127408378E+04 energy without entropy= -0.134127408378E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2581400E-03 (-0.1293759E-03) number of electron 1119.9999992 magnetization augmentation part 69.8129232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 1.0438 1.8058 free energy = -0.134127382564E+04 energy without entropy= -0.134127382564E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9747670E-04 (-0.9191980E-04) number of electron 1119.9999992 magnetization augmentation part 69.8119994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 2.0675 0.9076 0.9076 free energy = -0.134127372816E+04 energy without entropy= -0.134127372816E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2522778E-05 (-0.1739098E-04) number of electron 1119.9999992 magnetization augmentation part 69.8121786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.4013 0.8778 0.9804 0.9804 free energy = -0.134127372564E+04 energy without entropy= -0.134127372564E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1555265E-05 (-0.6203063E-05) number of electron 1119.9999992 magnetization augmentation part 69.8121786 magnetization free energy = -0.134127372719E+04 energy without entropy= -0.134127372719E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7230 2 -38.7230 3 -39.8917 4 -39.8917 5 -39.1453 6 -39.1453 7 -39.6885 8 -39.6885 9 -38.2296 10 -38.2296 11 -38.2296 12 -38.2296 13 -40.1874 14 -40.1874 15 -40.1874 16 -40.1874 17 -98.0995 18 -98.0995 19 -98.0995 20 -98.0995 21 -99.1167 22 -99.1167 23 -99.1167 24 -99.1167 25 -99.1850 26 -99.1850 27 -99.1850 28 -99.1850 29 -98.0117 30 -98.0117 31 -98.0117 32 -98.0117 33 -95.4055 34 -95.4055 35 -95.4055 36 -95.4055 37 -97.2536 38 -97.2536 39 -97.6802 40 -97.6802 41 -97.3821 42 -97.3821 43 -97.7840 44 -97.7840 45 -96.7607 46 -96.7607 47 -96.7607 48 -96.7607 49 -77.4763 50 -77.4763 51 -77.4763 52 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5610859651 eV energy without entropy= -1359.5610859651 energy(sigma->0) = -1359.56108597 d Force = 0.1156227E-02[-0.176E-03, 0.249E-02] d Energy = 0.1220889E-02-0.647E-04 d Force = 0.1459747E+02[ 0.146E+02, 0.146E+02] d Ewald = 0.1459748E+02-0.505E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5719372E-03 (-0.1413694E+00) number of electron 1119.9999991 magnetization augmentation part 69.8110562 magnetization free energy = -0.134127429757E+04 energy without entropy= -0.134127429757E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2910498E-02 (-0.3232521E-02) number of electron 1119.9999991 magnetization augmentation part 69.8127815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8985 0.8985 free energy = -0.134127720807E+04 energy without entropy= -0.134127720807E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1366016E-03 (-0.7858959E-04) number of electron 1119.9999991 magnetization augmentation part 69.8122051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 1.0853 1.6056 free energy = -0.134127707147E+04 energy without entropy= -0.134127707147E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4206397E-04 (-0.5207909E-04) number of electron 1119.9999991 magnetization augmentation part 69.8114530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2482 1.8823 0.9312 0.9312 free energy = -0.134127702941E+04 energy without entropy= -0.134127702941E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3056746E-05 (-0.9523516E-05) number of electron 1119.9999991 magnetization augmentation part 69.8114530 magnetization free energy = -0.134127702635E+04 energy without entropy= -0.134127702635E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7230 2 -38.7230 3 -39.8906 4 -39.8906 5 -39.1443 6 -39.1443 7 -39.6886 8 -39.6886 9 -38.2293 10 -38.2293 11 -38.2293 12 -38.2293 13 -40.1867 14 -40.1867 15 -40.1867 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-0.008022 -0.005868 13.85462 14.21066 12.89154 0.017875 0.008022 -0.005868 3.91507 9.87274 12.89154 0.017875 -0.008022 -0.005868 3.91507 6.18286 12.89154 0.017875 0.008022 -0.005868 6.77165 3.19703 10.35324 0.024430 0.004933 -0.007093 6.77165 12.85857 10.35324 0.024430 -0.004933 -0.007093 16.71120 11.22483 10.35324 0.024430 0.004933 -0.007093 16.71120 4.83077 10.35324 0.024430 -0.004933 -0.007093 12.79042 2.92218 13.28698 -0.029360 0.017569 0.015538 12.79042 13.13342 13.28698 -0.029360 -0.017569 0.015538 2.85087 10.94998 13.28698 -0.029360 0.017569 0.015538 2.85087 5.10562 13.28698 -0.029360 -0.017569 0.015538 16.51797 -0.00000 14.52456 0.031040 0.000000 0.013647 6.57842 8.02780 14.52456 0.031040 0.000000 0.013647 3.19696 -0.00000 7.43473 0.019397 0.000000 0.003183 13.13651 8.02780 7.43473 0.019397 0.000000 0.003183 17.46431 -0.00000 15.80857 0.002006 0.000000 -0.044478 7.52476 8.02780 15.80857 0.002006 0.000000 -0.044478 1.90813 -0.00000 6.52145 -0.009698 0.000000 -0.021154 11.84768 8.02780 6.52145 -0.009698 0.000000 -0.021154 ----------------------------------------------------------------------------------- total drift: -0.099529 0.000000 -0.021551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5639165418 eV energy without entropy= -1359.5639165418 energy(sigma->0) = -1359.56391654 d Force = 0.2801078E-02[ 0.237E-02, 0.323E-02] d Energy = 0.2830577E-02-0.295E-04 d Force = 0.8658496E+01[ 0.869E+01, 0.863E+01] d Ewald = 0.8658499E+01-0.361E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002831 1 .order -0.002801 -0.003234 -0.002368 (g-gl).g = 0.126E-01 g.g = 0.130E-01 gl.gl = 0.126E-01 g(Force) = 0.130E-01 g(Stress)= 0.000E+00 ortho =-0.524E-03 gamma = 0.99423 trial = 0.25862 opt step = 0.96663 (harmonic = 0.96663) maximal distance =0.01261188 next E = -1359.567129 (d E = -0.00604) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1647082E-01 (-0.1056706E+01) number of electron 1119.9999985 magnetization augmentation part 69.8082240 magnetization free energy = -0.134126055858E+04 energy without entropy= -0.134126055858E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2179100E-01 (-0.2418976E-01) number of electron 1119.9999985 magnetization augmentation part 69.8140980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 0.8916 free energy = -0.134128234958E+04 energy without entropy= -0.134128234958E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1064511E-02 (-0.6006521E-03) number of electron 1119.9999985 magnetization augmentation part 69.8115427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3426 1.0849 1.6002 free energy = -0.134128128507E+04 energy without entropy= -0.134128128507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4063510E-03 (-0.4162896E-03) number of electron 1119.9999985 magnetization augmentation part 69.8091415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 1.8659 0.9202 0.9202 free energy = -0.134128087872E+04 energy without entropy= -0.134128087872E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5310198E-04 (-0.7646161E-04) number of electron 1119.9999985 magnetization augmentation part 69.8097509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 2.5059 0.9922 0.9922 0.8426 free energy = -0.134128082562E+04 energy without entropy= -0.134128082562E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1500628E-04 (-0.2558953E-04) number of electron 1119.9999985 magnetization augmentation part 69.8099028 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 2.4669 0.9932 0.9932 1.0261 1.0261 free energy = -0.134128084062E+04 energy without entropy= -0.134128084062E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2416316E-05 (-0.2833105E-05) number of electron 1119.9999985 magnetization augmentation part 69.8099028 magnetization free energy = -0.134128083821E+04 energy without entropy= -0.134128083821E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7220 2 -38.7220 3 -39.8850 4 -39.8850 5 -39.1394 6 -39.1394 7 -39.6890 8 -39.6890 9 -38.2273 10 -38.2273 11 -38.2273 12 -38.2273 13 -40.1843 14 -40.1843 15 -40.1843 16 -40.1843 17 -98.1134 18 -98.1134 19 -98.1134 20 -98.1134 21 -99.1154 22 -99.1154 23 -99.1154 24 -99.1154 25 -99.1775 26 -99.1775 27 -99.1775 28 -99.1775 29 -98.0159 30 -98.0159 31 -98.0159 32 -98.0159 33 -95.4052 34 -95.4052 35 -95.4052 36 -95.4052 37 -97.2474 38 -97.2474 39 -97.6762 40 -97.6762 41 -97.3776 42 -97.3776 43 -97.7817 44 -97.7817 45 -96.7554 46 -96.7554 47 -96.7554 48 -96.7554 49 -77.4944 50 -77.4944 51 -77.4944 52 -77.4944 53 -77.7432 54 -77.7432 55 -77.7432 56 -77.7432 57 -77.4208 58 -77.4208 59 -77.4208 60 -77.4208 61 -77.7809 62 -77.7809 63 -77.7809 64 -77.7809 65 -77.7746 66 -77.7746 67 -77.7746 68 -77.7746 69 -79.0845 70 -79.0845 71 -79.0845 72 -79.0845 73 -78.6656 74 -78.6656 75 -78.6656 76 -78.6656 77 -78.2686 78 -78.2686 79 -78.2686 80 -78.2686 81 -78.6947 82 -78.6947 83 -78.6947 84 -78.6947 85 -78.7570 86 -78.7570 87 -78.7570 88 -78.7570 89 -78.7892 90 -78.7892 91 -78.7892 92 -78.7892 93 -77.8139 94 -77.8139 95 -77.8139 96 -77.8139 97 -77.8791 98 -77.8791 99 -77.8791 100 -77.8791 101 -78.8981 102 -78.8981 103 -78.8981 104 -78.8981 105 -78.9517 106 -78.9517 107 -78.9517 108 -78.9517 109 -77.4303 110 -77.4303 111 -77.4303 112 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total drift: -0.041629 -0.000000 -0.064236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5664593990 eV energy without entropy= -1359.5664593990 energy(sigma->0) = -1359.56645940 d Force = 0.2601991E-02[-0.128E-02, 0.648E-02] d Energy = 0.2542857E-02 0.591E-04 d Force = 0.2397817E+02[ 0.242E+02, 0.238E+02] d Ewald = 0.2397824E+02-0.697E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4986331E-03 (-0.5500889E-01) number of electron 1119.9999983 magnetization augmentation part 69.8093703 magnetization free energy = -0.134128133926E+04 energy without entropy= -0.134128133926E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1132778E-02 (-0.1233532E-02) number of electron 1119.9999983 magnetization augmentation part 69.8099226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 0.8490 free energy = -0.134128247203E+04 energy without entropy= -0.134128247203E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4795630E-04 (-0.2844094E-04) number of electron 1119.9999983 magnetization augmentation part 69.8098753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 0.9826 1.7888 free energy = -0.134128242408E+04 energy without entropy= -0.134128242408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1422198E-04 (-0.2547833E-04) number of electron 1119.9999983 magnetization augmentation part 69.8095950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 2.0693 0.8212 0.8212 free energy = -0.134128240986E+04 energy without entropy= -0.134128240986E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5002948E-07 (-0.4444952E-05) number of electron 1119.9999983 magnetization augmentation part 69.8095950 magnetization free energy = -0.134128240981E+04 energy without entropy= -0.134128240981E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7224 2 -38.7224 3 -39.8840 4 -39.8840 5 -39.1390 6 -39.1390 7 -39.6895 8 -39.6895 9 -38.2275 10 -38.2275 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-43.0004 172 -43.0004 173 -43.1173 174 -43.1173 175 -42.6213 176 -42.6213 177 -42.4108 178 -42.4108 179 -42.8645 180 -42.8645 181 -41.4312 182 -41.4312 183 -42.8668 184 -42.8668 185 -42.4195 186 -42.4195 187 -43.3199 188 -43.3199 189 -42.1969 190 -42.1969 191 -42.1969 192 -42.1969 193 -44.0363 194 -44.0363 195 -44.0363 196 -44.0363 197 -41.8648 198 -41.8648 199 -41.8648 200 -41.8648 201 -43.3030 202 -43.3030 203 -43.3030 204 -43.3030 205 -42.1271 206 -42.1271 207 -42.1271 208 -42.1271 209 -40.7307 210 -40.7307 211 -40.7307 212 -40.7307 213 -42.2890 214 -42.2890 215 -42.2890 216 -42.2890 217 -42.6044 218 -42.6044 219 -42.6044 220 -42.6044 221 -41.3659 222 -41.3659 223 -41.3659 224 -41.3659 225 -43.0193 226 -43.0193 227 -43.0193 228 -43.0193 229 -42.4133 230 -42.4133 231 -42.4133 232 -42.4133 233 -42.6139 234 -42.6139 235 -42.6139 236 -42.6139 237 -42.4796 238 -42.4796 239 -42.4796 240 -42.4796 241 -42.4125 242 -42.4125 243 -42.4125 244 -42.4125 245 -42.8163 246 -42.8163 247 -42.8163 248 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-14.5074 2.00000 182 -14.5072 2.00000 183 -14.5060 2.00000 184 -14.5059 2.00000 185 -14.3253 2.00000 186 -14.3249 2.00000 187 -14.3029 2.00000 188 -14.3026 2.00000 189 -13.5900 2.00000 190 -13.5852 2.00000 191 -13.4060 2.00000 192 -13.3930 2.00000 193 -13.3649 2.00000 194 -13.3594 2.00000 195 -13.1563 2.00000 196 -13.1382 2.00000 197 -12.6221 2.00000 198 -12.6111 2.00000 199 -12.4982 2.00000 200 -12.4917 2.00000 201 -12.4272 2.00000 202 -12.4254 2.00000 203 -12.3994 2.00000 204 -12.3982 2.00000 205 -12.3434 2.00000 206 -12.3340 2.00000 207 -12.2286 2.00000 208 -12.2201 2.00000 209 -12.1807 2.00000 210 -12.1682 2.00000 211 -12.1277 2.00000 212 -12.1260 2.00000 213 -12.0151 2.00000 214 -12.0130 2.00000 215 -11.9751 2.00000 216 -11.9699 2.00000 217 -11.9039 2.00000 218 -11.9037 2.00000 219 -11.8803 2.00000 220 -11.8732 2.00000 221 -11.8011 2.00000 222 -11.7965 2.00000 223 -11.6073 2.00000 224 -11.6068 2.00000 225 -11.5550 2.00000 226 -11.5508 2.00000 227 -11.5313 2.00000 228 -11.5181 2.00000 229 -11.2903 2.00000 230 -11.2850 2.00000 231 -11.2699 2.00000 232 -11.2683 2.00000 233 -11.2637 2.00000 234 -11.2412 2.00000 235 -11.1902 2.00000 236 -11.1701 2.00000 237 -11.1643 2.00000 238 -11.1542 2.00000 239 -11.1463 2.00000 240 -11.1340 2.00000 241 -11.1135 2.00000 242 -11.1104 2.00000 243 -11.0818 2.00000 244 -11.0410 2.00000 245 -10.9320 2.00000 246 -10.9265 2.00000 247 -10.8624 2.00000 248 -10.8571 2.00000 249 -10.8210 2.00000 250 -10.8100 2.00000 251 -10.8010 2.00000 252 -10.7968 2.00000 253 -10.7771 2.00000 254 -10.7675 2.00000 255 -10.7263 2.00000 256 -10.7184 2.00000 257 -10.6834 2.00000 258 -10.6628 2.00000 259 -10.6145 2.00000 260 -10.6114 2.00000 261 -10.5887 2.00000 262 -10.5639 2.00000 263 -10.5491 2.00000 264 -10.5453 2.00000 265 -10.5434 2.00000 266 -10.5381 2.00000 267 -10.4305 2.00000 268 -10.4074 2.00000 269 -10.3500 2.00000 270 -10.3492 2.00000 271 -10.1178 2.00000 272 -10.1019 2.00000 273 -10.0570 2.00000 274 -10.0503 2.00000 275 -9.9772 2.00000 276 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-6.9819 2.00000 377 -6.9571 2.00000 378 -6.9138 2.00000 379 -6.9018 2.00000 380 -6.8950 2.00000 381 -6.8938 2.00000 382 -6.8687 2.00000 383 -6.8485 2.00000 384 -6.8468 2.00000 385 -6.8396 2.00000 386 -6.8331 2.00000 387 -6.8177 2.00000 388 -6.7944 2.00000 389 -6.7922 2.00000 390 -6.7733 2.00000 391 -6.7683 2.00000 392 -6.7469 2.00000 393 -6.6481 2.00000 394 -6.6357 2.00000 395 -6.6149 2.00000 396 -6.6104 2.00000 397 -6.6102 2.00000 398 -6.6017 2.00000 399 -6.5914 2.00000 400 -6.5709 2.00000 401 -6.5679 2.00000 402 -6.5568 2.00000 403 -6.4369 2.00000 404 -6.4209 2.00000 405 -6.4191 2.00000 406 -6.4126 2.00000 407 -6.3736 2.00000 408 -6.3613 2.00000 409 -6.3452 2.00000 410 -6.3438 2.00000 411 -6.3303 2.00000 412 -6.3086 2.00000 413 -6.2811 2.00000 414 -6.2681 2.00000 415 -6.2070 2.00000 416 -6.1967 2.00000 417 -6.1828 2.00000 418 -6.1686 2.00000 419 -6.1670 2.00000 420 -6.1580 2.00000 421 -6.1532 2.00000 422 -6.1312 2.00000 423 -6.1142 2.00000 424 -6.0860 2.00000 425 -6.0430 2.00000 426 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2.09510 9.64244 -0.005500 0.011809 -0.007887 13.60087 13.96050 9.64244 -0.005500 -0.011809 -0.007887 3.66132 10.12290 9.64244 -0.005500 0.011809 -0.007887 3.66132 5.93270 9.64244 -0.005500 -0.011809 -0.007887 8.26565 4.98284 8.85124 0.004894 -0.014827 0.015530 8.26565 11.07276 8.85124 0.004894 0.014827 0.015530 18.20520 13.01064 8.85124 0.004894 -0.014827 0.015530 18.20520 3.04496 8.85124 0.004894 0.014827 0.015530 8.94964 6.18737 16.79825 -0.007643 -0.005459 -0.002480 8.94964 9.86823 16.79825 -0.007643 0.005459 -0.002480 18.88919 14.21517 16.79825 -0.007643 -0.005459 -0.002480 18.88919 1.84043 16.79825 -0.007643 0.005459 -0.002480 9.41590 5.78492 8.30744 0.029573 0.015404 0.017653 9.41590 10.27068 8.30744 0.029573 -0.015404 0.017653 19.35545 13.81272 8.30744 0.029573 0.015404 0.017653 19.35545 2.24288 8.30744 0.029573 -0.015404 0.017653 10.46683 6.72449 16.85389 -0.006419 0.004220 -0.008434 10.46683 9.33111 16.85389 -0.006419 -0.004220 -0.008434 0.52728 14.75229 16.85389 -0.006419 0.004220 -0.008434 0.52728 1.30331 16.85389 -0.006419 -0.004220 -0.008434 8.90988 1.98096 12.98799 0.004647 -0.006106 0.004662 8.90988 14.07464 12.98799 0.004647 0.006106 0.004662 18.84943 10.00876 12.98799 0.004647 -0.006106 0.004662 18.84943 6.04684 12.98799 0.004647 0.006106 0.004662 10.93112 1.31241 9.48173 0.004534 -0.026469 -0.009451 10.93112 14.74319 9.48173 0.004534 0.026469 -0.009451 0.99157 9.34021 9.48173 0.004534 -0.026469 -0.009451 0.99157 6.71539 9.48173 0.004534 0.026469 -0.009451 10.46005 2.20162 13.21515 0.019840 -0.008169 0.010493 10.46005 13.85398 13.21515 0.019840 0.008169 0.010493 0.52050 10.22942 13.21515 0.019840 -0.008169 0.010493 0.52050 5.82618 13.21515 0.019840 0.008169 0.010493 9.35490 1.21675 9.29395 0.003256 0.004163 -0.005865 9.35490 14.83885 9.29395 0.003256 -0.004163 -0.005865 19.29445 9.24455 9.29395 0.003256 0.004163 -0.005865 19.29445 6.81105 9.29395 0.003256 -0.004163 -0.005865 5.96064 1.86923 10.64445 0.004104 -0.015777 -0.002568 5.96064 14.18637 10.64445 0.004104 0.015777 -0.002568 15.90019 9.89703 10.64445 0.004104 -0.015777 -0.002568 15.90019 6.15857 10.64445 0.004104 0.015777 -0.002568 13.85634 1.84530 12.89220 -0.001146 0.011161 0.001775 13.85634 14.21030 12.89220 -0.001146 -0.011161 0.001775 3.91679 9.87310 12.89220 -0.001146 0.011161 0.001775 3.91679 6.18250 12.89220 -0.001146 -0.011161 0.001775 6.77385 3.19695 10.35254 0.005416 -0.008438 -0.005997 6.77385 12.85865 10.35254 0.005416 0.008438 -0.005997 16.71340 11.22475 10.35254 0.005416 -0.008438 -0.005997 16.71340 4.83085 10.35254 0.005416 0.008438 -0.005997 12.79100 2.92464 13.28942 -0.019234 0.005450 0.024229 12.79100 13.13096 13.28942 -0.019234 -0.005450 0.024229 2.85145 10.95244 13.28942 -0.019234 0.005450 0.024229 2.85145 5.10316 13.28942 -0.019234 -0.005450 0.024229 16.51800 -0.00000 14.52284 -0.000698 -0.000000 -0.000680 6.57845 8.02780 14.52284 -0.000698 -0.000000 -0.000680 3.19593 -0.00000 7.43498 0.039775 -0.000000 -0.005687 13.13548 8.02780 7.43498 0.039775 -0.000000 -0.005687 17.46331 -0.00000 15.80587 0.006064 -0.000000 -0.031567 7.52376 8.02780 15.80587 0.006064 -0.000000 -0.031567 1.90731 -0.00000 6.52089 -0.009561 -0.000000 -0.046055 11.84686 8.02780 6.52089 -0.009561 -0.000000 -0.046055 ----------------------------------------------------------------------------------- total drift: -0.046554 -0.000000 -0.051828 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5679780436 eV energy without entropy= -1359.5679780436 energy(sigma->0) = -1359.56797804 d Force = 0.1503848E-02[ 0.141E-02, 0.160E-02] d Energy = 0.1518645E-02-0.148E-04 d Force = 0.5734335E+01[ 0.574E+01, 0.572E+01] d Ewald = 0.5734333E+01 0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001519 1 .order -0.001504 -0.001596 -0.001412 (g-gl).g = 0.322E-01 g.g = 0.295E-01 gl.gl = 0.130E-01 g(Force) = 0.295E-01 g(Stress)= 0.000E+00 ortho =-0.181E-02 gamma = 2.47503 trial = 0.06367 opt step = 0.25467 (harmonic = 0.55293) maximal distance =0.00852292 next E = -1359.573388 (d E = -0.00693) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5966881E-02 (-0.4937244E+00) number of electron 1119.9999978 magnetization augmentation part 69.8072327 magnetization free energy = -0.134127644298E+04 energy without entropy= -0.134127644298E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1014158E-01 (-0.1103053E-01) number of electron 1119.9999978 magnetization augmentation part 69.8095980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8440 0.8440 free energy = -0.134128658455E+04 energy without entropy= -0.134128658455E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4449541E-03 (-0.2555793E-03) number of electron 1119.9999978 magnetization augmentation part 69.8090220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 0.9825 1.7819 free energy = -0.134128613960E+04 energy without entropy= -0.134128613960E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1840221E-03 (-0.2334618E-03) number of electron 1119.9999978 magnetization augmentation part 69.8078752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 2.0612 0.8201 0.8201 free energy = -0.134128595558E+04 energy without entropy= -0.134128595558E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1801773E-04 (-0.4193764E-04) number of electron 1119.9999978 magnetization augmentation part 69.8080821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 2.3572 0.8735 0.9258 0.9258 free energy = -0.134128593756E+04 energy without entropy= -0.134128593756E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3932859E-05 (-0.1705670E-04) number of electron 1119.9999978 magnetization augmentation part 69.8082342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 2.3203 0.9888 0.9888 0.9776 0.9776 free energy = -0.134128593363E+04 energy without entropy= -0.134128593363E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1315086E-05 (-0.1228538E-05) number of electron 1119.9999978 magnetization augmentation part 69.8082342 magnetization free energy = -0.134128593494E+04 energy without entropy= -0.134128593494E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7244 2 -38.7244 3 -39.8826 4 -39.8826 5 -39.1410 6 -39.1410 7 -39.6902 8 -39.6902 9 -38.2286 10 -38.2286 11 -38.2286 12 -38.2286 13 -40.1826 14 -40.1826 15 -40.1826 16 -40.1826 17 -98.1157 18 -98.1157 19 -98.1157 20 -98.1157 21 -99.1131 22 -99.1131 23 -99.1131 24 -99.1131 25 -99.1772 26 -99.1772 27 -99.1772 28 -99.1772 29 -98.0184 30 -98.0184 31 -98.0184 32 -98.0184 33 -95.4058 34 -95.4058 35 -95.4058 36 -95.4058 37 -97.2456 38 -97.2456 39 -97.6764 40 -97.6764 41 -97.3770 42 -97.3770 43 -97.7802 44 -97.7802 45 -96.7544 46 -96.7544 47 -96.7544 48 -96.7544 49 -77.4925 50 -77.4925 51 -77.4925 52 -77.4925 53 -77.7421 54 -77.7421 55 -77.7421 56 -77.7421 57 -77.4255 58 -77.4255 59 -77.4255 60 -77.4255 61 -77.7763 62 -77.7763 63 -77.7763 64 -77.7763 65 -77.7754 66 -77.7754 67 -77.7754 68 -77.7754 69 -79.0813 70 -79.0813 71 -79.0813 72 -79.0813 73 -78.6598 74 -78.6598 75 -78.6598 76 -78.6598 77 -78.2663 78 -78.2663 79 -78.2663 80 -78.2663 81 -78.6941 82 -78.6941 83 -78.6941 84 -78.6941 85 -78.7540 86 -78.7540 87 -78.7540 88 -78.7540 89 -78.7961 90 -78.7961 91 -78.7961 92 -78.7961 93 -77.8214 94 -77.8214 95 -77.8214 96 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13.59944 2.09561 9.64157 -0.001660 0.019900 -0.005949 13.59944 13.95999 9.64157 -0.001660 -0.019900 -0.005949 3.65989 10.12341 9.64157 -0.001660 0.019900 -0.005949 3.65989 5.93219 9.64157 -0.001660 -0.019900 -0.005949 8.26701 4.98129 8.84942 -0.002597 -0.022750 0.026436 8.26701 11.07431 8.84942 -0.002597 0.022750 0.026436 18.20656 13.00909 8.84942 -0.002597 -0.022750 0.026436 18.20656 3.04651 8.84942 -0.002597 0.022750 0.026436 8.94979 6.18709 16.79589 -0.014633 -0.006744 -0.002045 8.94979 9.86851 16.79589 -0.014633 0.006744 -0.002045 18.88934 14.21489 16.79589 -0.014633 -0.006744 -0.002045 18.88934 1.84071 16.79589 -0.014633 0.006744 -0.002045 9.41639 5.78593 8.30867 0.014728 0.012373 0.010728 9.41639 10.26967 8.30867 0.014728 -0.012373 0.010728 19.35594 13.81373 8.30867 0.014728 0.012373 0.010728 19.35594 2.24187 8.30867 0.014728 -0.012373 0.010728 10.46585 6.72415 16.85234 0.002527 0.009131 -0.005274 10.46585 9.33145 16.85234 0.002527 -0.009131 -0.005274 0.52630 14.75195 16.85234 0.002527 0.009131 -0.005274 0.52630 1.30365 16.85234 0.002527 -0.009131 -0.005274 8.91227 1.97980 12.98908 0.005031 -0.006593 0.002776 8.91227 14.07580 12.98908 0.005031 0.006593 0.002776 18.85182 10.00760 12.98908 0.005031 -0.006593 0.002776 18.85182 6.04800 12.98908 0.005031 0.006593 0.002776 10.93021 1.31101 9.48120 -0.009496 -0.014986 -0.006278 10.93021 14.74459 9.48120 -0.009496 0.014986 -0.006278 0.99066 9.33881 9.48120 -0.009496 -0.014986 -0.006278 0.99066 6.71679 9.48120 -0.009496 0.014986 -0.006278 10.46188 2.20174 13.21758 0.021072 -0.007197 0.006751 10.46188 13.85386 13.21758 0.021072 0.007197 0.006751 0.52233 10.22954 13.21758 0.021072 -0.007197 0.006751 0.52233 5.82606 13.21758 0.021072 0.007197 0.006751 9.35364 1.21721 9.29281 0.010109 0.010081 -0.000690 9.35364 14.83839 9.29281 0.010109 -0.010081 -0.000690 19.29319 9.24501 9.29281 0.010109 0.010081 -0.000690 19.29319 6.81059 9.29281 0.010109 -0.010081 -0.000690 5.96171 1.86825 10.64376 0.005717 -0.002989 -0.005769 5.96171 14.18735 10.64376 0.005717 0.002989 -0.005769 15.90126 9.89605 10.64376 0.005717 -0.002989 -0.005769 15.90126 6.15955 10.64376 0.005717 0.002989 -0.005769 13.85729 1.84557 12.89255 -0.007224 0.014852 0.006882 13.85729 14.21003 12.89255 -0.007224 -0.014852 0.006882 3.91774 9.87337 12.89255 -0.007224 0.014852 0.006882 3.91774 6.18223 12.89255 -0.007224 -0.014852 0.006882 6.77511 3.19686 10.35211 -0.000506 -0.013790 -0.005246 6.77511 12.85874 10.35211 -0.000506 0.013790 -0.005246 16.71466 11.22466 10.35211 -0.000506 -0.013790 -0.005246 16.71466 4.83094 10.35211 -0.000506 0.013790 -0.005246 12.79112 2.92606 13.29097 -0.002428 -0.006147 0.012774 12.79112 13.12954 13.29097 -0.002428 0.006147 0.012774 2.85157 10.95386 13.29097 -0.002428 -0.006147 0.012774 2.85157 5.10174 13.29097 -0.002428 0.006147 0.012774 16.51806 -0.00000 14.52192 -0.017279 -0.000000 -0.007771 6.57851 8.02780 14.52192 -0.017279 -0.000000 -0.007771 3.19569 -0.00000 7.43508 0.032406 -0.000000 -0.008499 13.13524 8.02780 7.43508 0.032406 -0.000000 -0.008499 17.46280 -0.00000 15.80409 0.008265 -0.000000 -0.005506 7.52325 8.02780 15.80409 0.008265 -0.000000 -0.005506 1.90677 -0.00000 6.52020 -0.002979 -0.000000 -0.031497 11.84632 8.02780 6.52020 -0.002979 -0.000000 -0.031497 ----------------------------------------------------------------------------------- total drift: -0.030828 0.000000 -0.028563 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5713492371 eV energy without entropy= -1359.5713492371 energy(sigma->0) = -1359.57134924 d Force = 0.3344950E-02[ 0.245E-02, 0.424E-02] d Energy = 0.3371193E-02-0.262E-04 d Force = 0.1732856E+02[ 0.174E+02, 0.172E+02] d Ewald = 0.1732856E+02 0.141E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3603865E-01 (-0.1975884E+01) number of electron 1119.9999969 magnetization augmentation part 69.8031739 magnetization free energy = -0.134124989498E+04 energy without entropy= -0.134124989498E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4067508E-01 (-0.4407998E-01) number of electron 1119.9999969 magnetization augmentation part 69.8096282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8411 0.8411 free energy = -0.134129057005E+04 energy without entropy= -0.134129057005E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1823057E-02 (-0.1021992E-02) number of electron 1119.9999969 magnetization augmentation part 69.8070470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 0.9851 1.7806 free energy = -0.134128874700E+04 energy without entropy= -0.134128874700E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.8379688E-03 (-0.9170307E-03) number of electron 1119.9999969 magnetization augmentation part 69.8039023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 2.0574 0.8222 0.8222 free energy = -0.134128790903E+04 energy without entropy= -0.134128790903E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7287611E-04 (-0.1669126E-03) number of electron 1119.9999969 magnetization augmentation part 69.8044638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 2.3408 0.8751 0.9232 0.9232 free energy = -0.134128783615E+04 energy without entropy= -0.134128783615E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2297791E-04 (-0.6648804E-04) number of electron 1119.9999969 magnetization augmentation part 69.8048145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 2.3099 1.0028 1.0028 0.9765 0.9765 free energy = -0.134128781317E+04 energy without entropy= -0.134128781317E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5077745E-06 (-0.5974958E-05) number of electron 1119.9999969 magnetization augmentation part 69.8048145 magnetization free energy = -0.134128781368E+04 energy without entropy= -0.134128781368E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7283 2 -38.7283 3 -39.8802 4 -39.8802 5 -39.1454 6 -39.1454 7 -39.6913 8 -39.6913 9 -38.2306 10 -38.2306 11 -38.2306 12 -38.2306 13 -40.1815 14 -40.1815 15 -40.1815 16 -40.1815 17 -98.1184 18 -98.1184 19 -98.1184 20 -98.1184 21 -99.1104 22 -99.1104 23 -99.1104 24 -99.1104 25 -99.1778 26 -99.1778 27 -99.1778 28 -99.1778 29 -98.0216 30 -98.0216 31 -98.0216 32 -98.0216 33 -95.4065 34 -95.4065 35 -95.4065 36 -95.4065 37 -97.2442 38 -97.2442 39 -97.6769 40 -97.6769 41 -97.3772 42 -97.3772 43 -97.7785 44 -97.7785 45 -96.7533 46 -96.7533 47 -96.7533 48 -96.7533 49 -77.4890 50 -77.4890 51 -77.4890 52 -77.4890 53 -77.7397 54 -77.7397 55 -77.7397 56 -77.7397 57 -77.4314 58 -77.4314 59 -77.4314 60 -77.4314 61 -77.7688 62 -77.7688 63 -77.7688 64 -77.7688 65 -77.7762 66 -77.7762 67 -77.7762 68 -77.7762 69 -79.0774 70 -79.0774 71 -79.0774 72 -79.0774 73 -78.6520 74 -78.6520 75 -78.6520 76 -78.6520 77 -78.2638 78 -78.2638 79 -78.2638 80 -78.2638 81 -78.6947 82 -78.6947 83 -78.6947 84 -78.6947 85 -78.7503 86 -78.7503 87 -78.7503 88 -78.7503 89 -78.8077 90 -78.8077 91 -78.8077 92 -78.8077 93 -77.8316 94 -77.8316 95 -77.8316 96 -77.8316 97 -77.8840 98 -77.8840 99 -77.8840 100 -77.8840 101 -78.8957 102 -78.8957 103 -78.8957 104 -78.8957 105 -78.9482 106 -78.9482 107 -78.9482 108 -78.9482 109 -77.4605 110 -77.4605 111 -77.4605 112 -77.4605 113 -79.5557 114 -79.5557 115 -79.1045 116 -79.1045 117 -78.5072 118 -78.5072 119 -79.4057 120 -79.4057 121 -78.8679 122 -78.8679 123 -78.8679 124 -78.8679 125 -80.0180 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203 -43.2872 204 -43.2872 205 -42.1378 206 -42.1378 207 -42.1378 208 -42.1378 209 -40.7449 210 -40.7449 211 -40.7449 212 -40.7449 213 -42.2749 214 -42.2749 215 -42.2749 216 -42.2749 217 -42.6174 218 -42.6174 219 -42.6174 220 -42.6174 221 -41.3572 222 -41.3572 223 -41.3572 224 -41.3572 225 -42.9934 226 -42.9934 227 -42.9934 228 -42.9934 229 -42.4009 230 -42.4009 231 -42.4009 232 -42.4009 233 -42.5934 234 -42.5934 235 -42.5934 236 -42.5934 237 -42.4574 238 -42.4574 239 -42.4574 240 -42.4574 241 -42.4015 242 -42.4015 243 -42.4015 244 -42.4015 245 -42.7987 246 -42.7987 247 -42.7987 248 -42.7987 249 -41.7101 250 -41.7101 251 -41.7101 252 -41.7101 253 -42.1918 254 -42.1918 255 -42.6035 256 -42.6035 257 -41.6527 258 -41.6527 259 -43.7714 260 -43.7714 E-fermi : -2.2972 XC(G=0): -3.8956 alpha+bet : -3.0760 Fermi energy: -2.2971929321 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8927 2.00000 2 -32.8927 2.00000 3 -32.8923 2.00000 4 -32.8923 2.00000 5 -32.6109 2.00000 6 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0.011176 0.006684 0.023049 17.63135 10.14658 13.91464 0.011176 -0.006684 0.023049 17.63135 5.90902 13.91464 0.011176 0.006684 0.023049 8.88778 3.72650 15.32058 -0.036525 -0.096939 0.037811 8.88778 12.32910 15.32058 -0.036525 0.096939 0.037811 18.82733 11.75430 15.32058 -0.036525 -0.096939 0.037811 18.82733 4.30130 15.32058 -0.036525 0.096939 0.037811 8.20861 4.18980 10.69900 0.015210 -0.014075 -0.016292 8.20861 11.86580 10.69900 0.015210 0.014075 -0.016292 18.14816 12.21760 10.69900 0.015210 -0.014075 -0.016292 18.14816 3.83800 10.69900 0.015210 0.014075 -0.016292 11.08893 4.48162 12.19675 -0.009161 0.063555 -0.006280 11.08893 11.57398 12.19675 -0.009161 -0.063555 -0.006280 1.14938 12.50942 12.19675 -0.009161 0.063555 -0.006280 1.14938 3.54618 12.19675 -0.009161 -0.063555 -0.006280 8.19669 5.15358 12.95322 -0.045279 -0.002151 -0.028389 8.19669 10.90202 12.95322 -0.045279 0.002151 -0.028389 18.13624 13.18138 12.95322 -0.045279 -0.002151 -0.028389 18.13624 2.87422 12.95322 -0.045279 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10.99596 14.58185 0.000774 -0.026748 0.039967 1.80815 5.05964 14.58185 0.000774 0.026748 0.039967 6.23323 5.36213 11.48975 0.051565 -0.008070 0.056365 6.23323 10.69347 11.48975 0.051565 0.008070 0.056365 16.17278 13.38993 11.48975 0.051565 -0.008070 0.056365 16.17278 2.66567 11.48975 0.051565 0.008070 0.056365 13.16810 5.33628 11.17161 0.057476 -0.000041 0.014467 13.16810 10.71932 11.17161 0.057476 0.000041 0.014467 3.22855 13.36408 11.17161 0.057476 -0.000041 0.014467 3.22855 2.69152 11.17161 0.057476 0.000041 0.014467 13.84892 2.72594 15.85565 0.043845 -0.003485 -0.004041 13.84892 13.32966 15.85565 0.043845 0.003485 -0.004041 3.90937 10.75374 15.85565 0.043845 -0.003485 -0.004041 3.90937 5.30186 15.85565 0.043845 0.003485 -0.004041 8.19812 -0.00000 9.07257 -0.002761 0.000000 -0.021329 18.13767 8.02780 9.07257 -0.002761 0.000000 -0.021329 11.40364 -0.00000 13.81429 -0.029188 0.000000 0.051889 1.46409 8.02780 13.81429 -0.029188 0.000000 0.051889 19.60701 -0.00000 13.25940 0.006279 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1.82021 16.29629 0.003170 -0.007816 -0.003788 9.82499 1.98859 12.50258 0.007965 -0.006246 0.036264 9.82499 14.06701 12.50258 0.007965 0.006246 0.036264 19.76454 10.01639 12.50258 0.007965 -0.006246 0.036264 19.76454 6.03921 12.50258 0.007965 0.006246 0.036264 10.10008 1.84758 9.51067 0.023213 -0.023400 -0.005687 10.10008 14.20802 9.51067 0.023213 0.023400 -0.005687 0.16053 9.87538 9.51067 0.023213 -0.023400 -0.005687 0.16053 6.18022 9.51067 0.023213 0.023400 -0.005687 5.86259 2.81287 10.32755 0.019629 -0.009166 -0.004524 5.86259 13.24273 10.32755 0.019629 0.009166 -0.004524 15.80214 10.84067 10.32755 0.019629 -0.009166 -0.004524 15.80214 5.21493 10.32755 0.019629 0.009166 -0.004524 13.43892 2.67720 12.56001 0.006498 0.013771 -0.016147 13.43892 13.37840 12.56001 0.006498 -0.013771 -0.016147 3.49937 10.70500 12.56001 0.006498 0.013771 -0.016147 3.49937 5.35060 12.56001 0.006498 -0.013771 -0.016147 17.45432 -0.00000 14.81289 0.052266 0.000000 -0.039034 7.51477 8.02780 14.81289 0.052266 0.000000 -0.039034 2.18087 -0.00000 7.45162 -0.039650 0.000000 0.002972 12.12042 8.02780 7.45162 -0.039650 0.000000 0.002972 19.61974 -0.00000 11.22514 0.016840 0.000000 -0.024862 9.68019 8.02780 11.22514 0.016840 0.000000 -0.024862 10.64150 -0.00000 15.69967 0.073865 0.000000 0.006080 0.70195 8.02780 15.69967 0.073865 0.000000 0.006080 14.64119 4.01576 11.63002 -0.047827 0.014051 -0.004536 14.64119 12.03984 11.63002 -0.047827 -0.014051 -0.004536 4.70164 12.04356 11.63002 -0.047827 0.014051 -0.004536 4.70164 4.01204 11.63002 -0.047827 -0.014051 -0.004536 9.97616 3.24321 10.96037 -0.032216 0.014774 -0.029056 9.97616 12.81239 10.96037 -0.032216 -0.014774 -0.029056 0.03661 11.27101 10.96037 -0.032216 0.014774 -0.029056 0.03661 4.78459 10.96037 -0.032216 -0.014774 -0.029056 10.68489 4.62439 15.39514 0.009406 0.027108 -0.020553 10.68489 11.43121 15.39514 0.009406 -0.027108 -0.020553 0.74534 12.65219 15.39514 0.009406 0.027108 -0.020553 0.74534 3.40341 15.39514 0.009406 -0.027108 -0.020553 7.55792 -0.00000 8.32711 -0.002915 0.000000 0.016303 17.49747 8.02780 8.32711 -0.002915 0.000000 0.016303 12.37458 -0.00000 13.65839 0.043136 0.000000 0.028127 2.43503 8.02780 13.65839 0.043136 0.000000 0.028127 7.60801 -0.00000 9.89175 -0.038969 0.000000 -0.008527 17.54756 8.02780 9.89175 -0.038969 0.000000 -0.008527 10.92777 -0.00000 12.96587 -0.047262 0.000000 -0.032380 0.98822 8.02780 12.96587 -0.047262 0.000000 -0.032380 18.80703 -0.00000 13.86400 -0.030820 0.000000 -0.006879 8.86748 8.02780 13.86400 -0.030820 0.000000 -0.006879 0.75364 -0.00000 8.55510 -0.075541 0.000000 0.056864 10.69319 8.02780 8.55510 -0.075541 0.000000 0.056864 0.50931 -0.00000 13.83991 0.027900 0.000000 -0.006102 10.44886 8.02780 13.83991 0.027900 0.000000 -0.006102 19.03534 -0.00000 8.48445 0.072374 0.000000 0.058539 9.09579 8.02780 8.48445 0.072374 0.000000 0.058539 4.52647 2.70559 13.92052 0.001355 0.012432 -0.014095 4.52647 13.35001 13.92052 0.001355 -0.012432 -0.014095 14.46602 10.73339 13.92052 0.001355 0.012432 -0.014095 14.46602 5.32221 13.92052 0.001355 -0.012432 -0.014095 15.03644 2.63758 9.36536 -0.008963 0.006268 0.016072 15.03644 13.41802 9.36536 -0.008963 -0.006268 0.016072 5.09689 10.66538 9.36536 -0.008963 0.006268 0.016072 5.09689 5.39022 9.36536 -0.008963 -0.006268 0.016072 6.13483 2.61262 13.56255 0.020679 -0.012122 -0.010781 6.13483 13.44298 13.56255 0.020679 0.012122 -0.010781 16.07438 10.64042 13.56255 0.020679 -0.012122 -0.010781 16.07438 5.41518 13.56255 0.020679 0.012122 -0.010781 13.59657 2.09661 9.63985 0.006637 0.035885 -0.001706 13.59657 13.95899 9.63985 0.006637 -0.035885 -0.001706 3.65702 10.12441 9.63985 0.006637 0.035885 -0.001706 3.65702 5.93119 9.63985 0.006637 -0.035885 -0.001706 8.26973 4.97817 8.84579 -0.017055 -0.038709 0.047935 8.26973 11.07743 8.84579 -0.017055 0.038709 0.047935 18.20928 13.00597 8.84579 -0.017055 -0.038709 0.047935 18.20928 3.04963 8.84579 -0.017055 0.038709 0.047935 8.95010 6.18653 16.79117 -0.027549 -0.009604 -0.002078 8.95010 9.86907 16.79117 -0.027549 0.009604 -0.002078 18.88965 14.21433 16.79117 -0.027549 -0.009604 -0.002078 18.88965 1.84127 16.79117 -0.027549 0.009604 -0.002078 9.41738 5.78796 8.31113 -0.015045 0.005723 -0.003366 9.41738 10.26764 8.31113 -0.015045 -0.005723 -0.003366 19.35693 13.81576 8.31113 -0.015045 0.005723 -0.003366 19.35693 2.23984 8.31113 -0.015045 -0.005723 -0.003366 10.46387 6.72346 16.84922 0.020812 0.018796 0.001125 10.46387 9.33214 16.84922 0.020812 -0.018796 0.001125 0.52432 14.75126 16.84922 0.020812 0.018796 0.001125 0.52432 1.30434 16.84922 0.020812 -0.018796 0.001125 8.91703 1.97748 12.99126 0.005665 -0.007250 -0.000805 8.91703 14.07812 12.99126 0.005665 0.007250 -0.000805 18.85658 10.00528 12.99126 0.005665 -0.007250 -0.000805 18.85658 6.05032 12.99126 0.005665 0.007250 -0.000805 10.92837 1.30821 9.48014 -0.037463 0.008385 0.000323 10.92837 14.74739 9.48014 -0.037463 -0.008385 0.000323 0.98882 9.33601 9.48014 -0.037463 0.008385 0.000323 0.98882 6.71959 9.48014 -0.037463 -0.008385 0.000323 10.46556 2.20198 13.22246 0.023660 -0.005431 -0.000667 10.46556 13.85362 13.22246 0.023660 0.005431 -0.000667 0.52601 10.22978 13.22246 0.023660 -0.005431 -0.000667 0.52601 5.82582 13.22246 0.023660 0.005431 -0.000667 9.35111 1.21812 9.29051 0.025022 0.022164 0.010298 9.35111 14.83748 9.29051 0.025022 -0.022164 0.010298 19.29066 9.24592 9.29051 0.025022 0.022164 0.010298 19.29066 6.80968 9.29051 0.025022 -0.022164 0.010298 5.96383 1.86629 10.64237 0.009310 0.022330 -0.012212 5.96383 14.18931 10.64237 0.009310 -0.022330 -0.012212 15.90338 9.89409 10.64237 0.009310 0.022330 -0.012212 15.90338 6.16151 10.64237 0.009310 -0.022330 -0.012212 13.85920 1.84611 12.89327 -0.019445 0.022789 0.016988 13.85920 14.20949 12.89327 -0.019445 -0.022789 0.016988 3.91965 9.87391 12.89327 -0.019445 0.022789 0.016988 3.91965 6.18169 12.89327 -0.019445 -0.022789 0.016988 6.77762 3.19668 10.35125 -0.011868 -0.024427 -0.003547 6.77762 12.85892 10.35125 -0.011868 0.024427 -0.003547 16.71717 11.22448 10.35125 -0.011868 -0.024427 -0.003547 16.71717 4.83112 10.35125 -0.011868 0.024427 -0.003547 12.79137 2.92889 13.29406 0.031764 -0.029824 -0.010676 12.79137 13.12671 13.29406 0.031764 0.029824 -0.010676 2.85182 10.95669 13.29406 0.031764 -0.029824 -0.010676 2.85182 5.09891 13.29406 0.031764 0.029824 -0.010676 16.51817 -0.00000 14.52007 -0.050145 0.000000 -0.021679 6.57862 8.02780 14.52007 -0.050145 0.000000 -0.021679 3.19519 -0.00000 7.43529 0.018186 0.000000 -0.014065 13.13474 8.02780 7.43529 0.018186 0.000000 -0.014065 17.46178 -0.00000 15.80054 0.013201 0.000000 0.047962 7.52223 8.02780 15.80054 0.013201 0.000000 0.047962 1.90569 -0.00000 6.51882 0.010785 0.000000 -0.002275 11.84524 8.02780 6.51882 0.010785 0.000000 -0.002275 ----------------------------------------------------------------------------------- total drift: -0.090510 0.000000 -0.003891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5729416423 eV energy without entropy= -1359.5729416423 energy(sigma->0) = -1359.57294164 d Force = 0.1657107E-02[-0.159E-02, 0.491E-02] d Energy = 0.1592405E-02 0.647E-04 d Force = 0.3522218E+02[ 0.356E+02, 0.348E+02] d Ewald = 0.3522218E+02 0.394E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9886012E-03 (-0.2758898E+00) number of electron 1119.9999966 magnetization augmentation part 69.8059588 magnetization free energy = -0.134128682457E+04 energy without entropy= -0.134128682457E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5728911E-02 (-0.6285500E-02) number of electron 1119.9999966 magnetization augmentation part 69.8063932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 0.8732 free energy = -0.134129255348E+04 energy without entropy= -0.134129255348E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2950743E-03 (-0.1462118E-03) number of electron 1119.9999966 magnetization augmentation part 69.8063754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 1.0455 1.6962 free energy = -0.134129225841E+04 energy without entropy= -0.134129225841E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1078956E-03 (-0.1216114E-03) number of electron 1119.9999966 magnetization augmentation part 69.8061014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 1.9877 0.9296 0.9296 free energy = -0.134129215051E+04 energy without entropy= -0.134129215051E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8229370E-05 (-0.2398942E-04) number of electron 1119.9999966 magnetization augmentation part 69.8061624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 2.4953 1.0251 1.0251 0.8355 free energy = -0.134129214228E+04 energy without entropy= -0.134129214228E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6058603E-05 (-0.6062271E-05) number of electron 1119.9999966 magnetization augmentation part 69.8061624 magnetization free energy = -0.134129214834E+04 energy without entropy= -0.134129214834E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7304 2 -38.7304 3 -39.8819 4 -39.8819 5 -39.1478 6 -39.1478 7 -39.6920 8 -39.6920 9 -38.2317 10 -38.2317 11 -38.2317 12 -38.2317 13 -40.1813 14 -40.1813 15 -40.1813 16 -40.1813 17 -98.1144 18 -98.1144 19 -98.1144 20 -98.1144 21 -99.1103 22 -99.1103 23 -99.1103 24 -99.1103 25 -99.1824 26 -99.1824 27 -99.1824 28 -99.1824 29 -98.0237 30 -98.0237 31 -98.0237 32 -98.0237 33 -95.4080 34 -95.4080 35 -95.4080 36 -95.4080 37 -97.2441 38 -97.2441 39 -97.6800 40 -97.6800 41 -97.3780 42 -97.3780 43 -97.7760 44 -97.7760 45 -96.7547 46 -96.7547 47 -96.7547 48 -96.7547 49 -77.4896 50 -77.4896 51 -77.4896 52 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-0.008 0.000 -0.000 -0.001 0.002 0.001 -0.002 0.009 -0.000 -0.008 -0.014 -0.000 0.007 0.011 0.000 0.000 -0.002 0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2279742 Edisp (eV): -18.28494 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 901.67627 901.67627 901.67627 Ewald 244947.74184239584.59344************ -0.00000 0.00000 -696.13505 Hartree261336.21651258534.98437************ -0.00000 -0.00000 -507.40199 E(xc) -5003.56656 -5020.00551 -5020.23472 0.00000 0.00000 -1.74299 Local ************************491728.51722 -0.00000 -0.00000 1196.45123 n-local -1339.72627 -1355.95664 -1385.14358 0.00000 -0.00000 -7.14726 augment 291.85000 338.06076 328.02002 -0.00000 0.00000 -0.57374 Kinetic 19974.65971 20754.56503 20689.00548 0.00000 0.00000 17.15184 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.33010 -21.95077 -17.11033 -0.00000 0.00000 -0.59398 ------------------------------------------------------------------------------------- Total -19.54713 6.01156 -5.40179 0.00000 0.00000 0.00806 in kB -4.08845 1.25737 -1.12983 0.00000 0.00000 0.00169 external pressure = -1.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.003957 0.001631 10.46707 2.20202 13.22419 0.026146 -0.004288 0.002266 10.46707 13.85358 13.22419 0.026146 0.004288 0.002266 0.52752 10.22982 13.22419 0.026146 -0.004288 0.002266 0.52752 5.82578 13.22419 0.026146 0.004288 0.002266 9.35043 1.21864 9.28978 0.023554 0.020183 0.011381 9.35043 14.83696 9.28978 0.023554 -0.020183 0.011381 19.28998 9.24644 9.28978 0.023554 0.020183 0.011381 19.28998 6.80916 9.28978 0.023554 -0.020183 0.011381 5.96467 1.86578 10.64176 0.010903 0.021861 -0.011414 5.96467 14.18982 10.64176 0.010903 -0.021861 -0.011414 15.90422 9.89358 10.64176 0.010903 0.021861 -0.011414 15.90422 6.16202 10.64176 0.010903 -0.021861 -0.011414 13.85971 1.84650 12.89368 -0.020490 0.022368 0.019074 13.85971 14.20910 12.89368 -0.020490 -0.022368 0.019074 3.92016 9.87430 12.89368 -0.020490 0.022368 0.019074 3.92016 6.18130 12.89368 -0.020490 -0.022368 0.019074 6.77842 3.19640 10.35091 -0.004745 -0.022985 -0.002747 6.77842 12.85920 10.35091 -0.004745 0.022985 -0.002747 16.71797 11.22420 10.35091 -0.004745 -0.022985 -0.002747 16.71797 4.83140 10.35091 -0.004745 0.022985 -0.002747 12.79173 2.92965 13.29508 0.039147 -0.033894 -0.015394 12.79173 13.12595 13.29508 0.039147 0.033894 -0.015394 2.85218 10.95745 13.29508 0.039147 -0.033894 -0.015394 2.85218 5.09815 13.29508 0.039147 0.033894 -0.015394 16.51778 -0.00000 14.51922 -0.029121 0.000000 -0.017892 6.57823 8.02780 14.51922 -0.029121 0.000000 -0.017892 3.19518 -0.00000 7.43524 -0.002850 0.000000 -0.014613 13.13473 8.02780 7.43524 -0.002850 0.000000 -0.014613 17.46153 -0.00000 15.79968 0.016107 0.000000 0.036747 7.52198 8.02780 15.79968 0.016107 0.000000 0.036747 1.90540 -0.00000 6.51830 0.012575 0.000000 0.004151 11.84495 8.02780 6.51830 0.012575 0.000000 0.004151 ----------------------------------------------------------------------------------- total drift: -0.105487 0.000000 0.023582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5770839107 eV energy without entropy= -1359.5770839107 energy(sigma->0) = -1359.57708391 d Force = 0.4064529E-02[ 0.312E-02, 0.500E-02] d Energy = 0.4142268E-02-0.777E-04 d Force = 0.1491006E+02[ 0.150E+02, 0.149E+02] d Ewald = 0.1491006E+02 0.193E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004142 1 .order -0.004065 -0.005004 -0.003125 (g-gl).g = 0.226E-01 g.g = 0.313E-01 gl.gl = 0.295E-01 g(Force) = 0.313E-01 g(Stress)= 0.000E+00 ortho =-0.417E-02 gamma = 0.76631 trial = 0.17827 opt step = 0.37332 (harmonic = 0.47471) maximal distance =0.01008072 next E = -1359.578895 (d E = -0.00595) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3484820E-02 (-0.3307223E+00) number of electron 1119.9999965 magnetization augmentation part 69.8069622 magnetization free energy = -0.134128865747E+04 energy without entropy= -0.134128865747E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6836743E-02 (-0.7525078E-02) number of electron 1119.9999965 magnetization augmentation part 69.8075799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 0.8792 free energy = -0.134129549421E+04 energy without entropy= -0.134129549421E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3495394E-03 (-0.1748987E-03) number of electron 1119.9999965 magnetization augmentation part 69.8075183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 1.0457 1.6913 free energy = -0.134129514467E+04 energy without entropy= -0.134129514467E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1337631E-03 (-0.1405546E-03) number of electron 1119.9999965 magnetization augmentation part 69.8072109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 2.0060 0.9276 0.9276 free energy = -0.134129501091E+04 energy without entropy= -0.134129501091E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9731404E-05 (-0.2719442E-04) number of electron 1119.9999965 magnetization augmentation part 69.8072533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 2.5047 1.0288 1.0288 0.8403 free energy = -0.134129500117E+04 energy without entropy= -0.134129500117E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4762536E-05 (-0.8062535E-05) number of electron 1119.9999965 magnetization augmentation part 69.8072533 magnetization free energy = -0.134129500594E+04 energy without entropy= -0.134129500594E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7324 2 -38.7324 3 -39.8847 4 -39.8847 5 -39.1508 6 -39.1508 7 -39.6925 8 -39.6925 9 -38.2326 10 -38.2326 11 -38.2326 12 -38.2326 13 -40.1814 14 -40.1814 15 -40.1814 16 -40.1814 17 -98.1099 18 -98.1099 19 -98.1099 20 -98.1099 21 -99.1109 22 -99.1109 23 -99.1109 24 -99.1109 25 -99.1875 26 -99.1875 27 -99.1875 28 -99.1875 29 -98.0258 30 -98.0258 31 -98.0258 32 -98.0258 33 -95.4091 34 -95.4091 35 -95.4091 36 -95.4091 37 -97.2443 38 -97.2443 39 -97.6835 40 -97.6835 41 -97.3797 42 -97.3797 43 -97.7742 44 -97.7742 45 -96.7563 46 -96.7563 47 -96.7563 48 -96.7563 49 -77.4901 50 -77.4901 51 -77.4901 52 -77.4901 53 -77.7416 54 -77.7416 55 -77.7416 56 -77.7416 57 -77.4257 58 -77.4257 59 -77.4257 60 -77.4257 61 -77.7783 62 -77.7783 63 -77.7783 64 -77.7783 65 -77.7693 66 -77.7693 67 -77.7693 68 -77.7693 69 -79.0727 70 -79.0727 71 -79.0727 72 -79.0727 73 -78.6675 74 -78.6675 75 -78.6675 76 -78.6675 77 -78.2605 78 -78.2605 79 -78.2605 80 -78.2605 81 -78.6911 82 -78.6911 83 -78.6911 84 -78.6911 85 -78.7565 86 -78.7565 87 -78.7565 88 -78.7565 89 -78.8172 90 -78.8172 91 -78.8172 92 -78.8172 93 -77.8121 94 -77.8121 95 -77.8121 96 -77.8121 97 -77.8897 98 -77.8897 99 -77.8897 100 -77.8897 101 -78.9039 102 -78.9039 103 -78.9039 104 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4.78488 10.96313 -0.038589 -0.008648 -0.043373 10.68508 4.62444 15.39364 -0.003937 0.020761 -0.023257 10.68508 11.43116 15.39364 -0.003937 -0.020761 -0.023257 0.74553 12.65224 15.39364 -0.003937 0.020761 -0.023257 0.74553 3.40336 15.39364 -0.003937 -0.020761 -0.023257 7.55789 -0.00000 8.32304 -0.015432 -0.000000 0.006469 17.49744 8.02780 8.32304 -0.015432 -0.000000 0.006469 12.37436 -0.00000 13.66847 -0.001103 -0.000000 0.037988 2.43481 8.02780 13.66847 -0.001103 -0.000000 0.037988 7.60575 -0.00000 9.88837 -0.023991 0.000000 -0.030416 17.54530 8.02780 9.88837 -0.023991 -0.000000 -0.030416 10.93003 -0.00000 12.96985 -0.029628 0.000000 0.017803 0.99048 8.02780 12.96985 -0.029628 0.000000 0.017803 18.80776 -0.00000 13.86209 -0.044278 -0.000000 0.001102 8.86821 8.02780 13.86209 -0.044278 -0.000000 0.001102 0.75194 -0.00000 8.55401 -0.013344 0.000000 0.004725 10.69149 8.02780 8.55401 -0.013344 0.000000 0.004725 0.50939 -0.00000 13.83870 0.039149 0.000000 0.001584 10.44894 8.02780 13.83870 0.039149 0.000000 0.001584 19.03579 -0.00000 8.48263 -0.029315 -0.000000 -0.030499 9.09624 8.02780 8.48263 -0.029315 0.000000 -0.030499 4.52879 2.70404 13.91982 0.010785 0.017574 -0.024367 4.52879 13.35156 13.91982 0.010785 -0.017574 -0.024367 14.46834 10.73184 13.91982 0.010785 0.017574 -0.024367 14.46834 5.32376 13.91982 0.010785 -0.017574 -0.024367 15.03485 2.63783 9.36732 -0.001555 0.002144 0.012805 15.03485 13.41777 9.36732 -0.001555 -0.002144 0.012805 5.09530 10.66563 9.36732 -0.001555 0.002144 0.012805 5.09530 5.38997 9.36732 -0.001555 -0.002144 0.012805 6.13728 2.61124 13.56214 0.017462 -0.012950 -0.016317 6.13728 13.44436 13.56214 0.017462 0.012950 -0.016317 16.07683 10.63904 13.56214 0.017462 -0.012950 -0.016317 16.07683 5.41656 13.56214 0.017462 0.012950 -0.016317 13.59455 2.09801 9.63853 -0.012121 0.005917 0.001130 13.59455 13.95759 9.63853 -0.012121 -0.005917 0.001130 3.65500 10.12581 9.63853 -0.012121 0.005917 0.001130 3.65500 5.92979 9.63853 -0.012121 -0.005917 0.001130 8.27146 4.97514 8.84393 0.000660 -0.001755 -0.013661 8.27146 11.08046 8.84393 0.000660 0.001755 -0.013661 18.21101 13.00294 8.84393 0.000660 -0.001755 -0.013661 18.21101 3.05266 8.84393 0.000660 0.001755 -0.013661 8.94983 6.18594 16.78760 -0.025447 -0.009523 -0.005559 8.94983 9.86966 16.78760 -0.025447 0.009523 -0.005559 18.88938 14.21374 16.78760 -0.025447 -0.009523 -0.005559 18.88938 1.84186 16.78760 -0.025447 0.009523 -0.005559 9.41785 5.78959 8.31292 0.002370 0.013342 -0.001642 9.41785 10.26601 8.31292 0.002370 -0.013342 -0.001642 19.35740 13.81739 8.31292 0.002370 0.013342 -0.001642 19.35740 2.23821 8.31292 0.002370 -0.013342 -0.001642 10.46276 6.72328 16.84691 0.020519 0.016022 -0.003208 10.46276 9.33232 16.84691 0.020519 -0.016022 -0.003208 0.52321 14.75108 16.84691 0.020519 0.016022 -0.003208 0.52321 1.30452 16.84691 0.020519 -0.016022 -0.003208 8.92071 1.97561 12.99288 0.011585 -0.008097 -0.001542 8.92071 14.07999 12.99288 0.011585 0.008097 -0.001542 18.86026 10.00341 12.99288 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14.20868 12.89412 -0.021839 -0.021878 0.021556 3.92072 9.87472 12.89412 -0.021839 0.021878 0.021556 3.92072 6.18088 12.89412 -0.021839 -0.021878 0.021556 6.77929 3.19610 10.35054 0.003060 -0.021261 -0.001790 6.77929 12.85950 10.35054 0.003060 0.021261 -0.001790 16.71884 11.22390 10.35054 0.003060 -0.021261 -0.001790 16.71884 4.83170 10.35054 0.003060 0.021261 -0.001790 12.79213 2.93048 13.29619 0.047087 -0.038333 -0.020205 12.79213 13.12512 13.29619 0.047087 0.038333 -0.020205 2.85258 10.95828 13.29619 0.047087 -0.038333 -0.020205 2.85258 5.09732 13.29619 0.047087 0.038333 -0.020205 16.51735 -0.00000 14.51829 -0.005949 0.000000 -0.013351 6.57780 8.02780 14.51829 -0.005949 0.000000 -0.013351 3.19515 -0.00000 7.43518 -0.026011 0.000000 -0.015038 13.13470 8.02780 7.43518 -0.026011 -0.000000 -0.015038 17.46126 -0.00000 15.79874 0.019189 0.000000 0.024879 7.52171 8.02780 15.79874 0.019189 0.000000 0.024879 1.90508 -0.00000 6.51774 0.014363 0.000000 0.011700 11.84463 8.02780 6.51774 0.014363 -0.000000 0.011700 ----------------------------------------------------------------------------------- total drift: -0.090450 0.000000 -0.001986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5797336041 eV energy without entropy= -1359.5797336041 energy(sigma->0) = -1359.57973360 d Force = 0.2398894E-02[ 0.138E-02, 0.342E-02] d Energy = 0.2649693E-02-0.251E-03 d Force = 0.1642155E+02[ 0.165E+02, 0.164E+02] d Ewald = 0.1642154E+02 0.675E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2544173E-01 (-0.1322041E+01) number of electron 1119.9999967 magnetization augmentation part 69.8087406 magnetization free energy = -0.134126955945E+04 energy without entropy= -0.134126955945E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2732587E-01 (-0.3004131E-01) number of electron 1119.9999967 magnetization augmentation part 69.8111405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 free energy = -0.134129688531E+04 energy without entropy= -0.134129688531E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1420242E-02 (-0.7006783E-03) number of electron 1119.9999967 magnetization augmentation part 69.8100361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3665 1.0461 1.6868 free energy = -0.134129546507E+04 energy without entropy= -0.134129546507E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5853058E-03 (-0.5571285E-03) number of electron 1119.9999967 magnetization augmentation part 69.8089986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2854 2.0038 0.9261 0.9261 free energy = -0.134129487976E+04 energy without entropy= -0.134129487976E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4679131E-04 (-0.1078377E-03) number of electron 1119.9999967 magnetization augmentation part 69.8091672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 2.4876 1.0285 1.0285 0.8420 free energy = -0.134129483297E+04 energy without entropy= -0.134129483297E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1155533E-04 (-0.3414116E-04) number of electron 1119.9999967 magnetization augmentation part 69.8093080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.4461 0.9878 0.9878 1.0161 1.0161 free energy = -0.134129484453E+04 energy without entropy= -0.134129484453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.2252287E-05 (-0.2737389E-05) number of electron 1119.9999967 magnetization augmentation part 69.8093080 magnetization free energy = -0.134129484228E+04 energy without entropy= -0.134129484228E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7360 2 -38.7360 3 -39.8903 4 -39.8903 5 -39.1568 6 -39.1568 7 -39.6933 8 -39.6933 9 -38.2342 10 -38.2342 11 -38.2342 12 -38.2342 13 -40.1820 14 -40.1820 15 -40.1820 16 -40.1820 17 -98.1016 18 -98.1016 19 -98.1016 20 -98.1016 21 -99.1123 22 -99.1123 23 -99.1123 24 -99.1123 25 -99.1977 26 -99.1977 27 -99.1977 28 -99.1977 29 -98.0301 30 -98.0301 31 -98.0301 32 -98.0301 33 -95.4111 34 -95.4111 35 -95.4111 36 -95.4111 37 -97.2447 38 -97.2447 39 -97.6903 40 -97.6903 41 -97.3833 42 -97.3833 43 -97.7709 44 -97.7709 45 -96.7594 46 -96.7594 47 -96.7594 48 -96.7594 49 -77.4906 50 -77.4906 51 -77.4906 52 -77.4906 53 -77.7425 54 -77.7425 55 -77.7425 56 -77.7425 57 -77.4191 58 -77.4191 59 -77.4191 60 -77.4191 61 -77.7882 62 -77.7882 63 -77.7882 64 -77.7882 65 -77.7626 66 -77.7626 67 -77.7626 68 -77.7626 69 -79.0684 70 -79.0684 71 -79.0684 72 -79.0684 73 -78.6837 74 -78.6837 75 -78.6837 76 -78.6837 77 -78.2584 78 -78.2584 79 -78.2584 80 -78.2584 81 -78.6885 82 -78.6885 83 -78.6885 84 -78.6885 85 -78.7631 86 -78.7631 87 -78.7631 88 -78.7631 89 -78.8282 90 -78.8282 91 -78.8282 92 -78.8282 93 -77.7915 94 -77.7915 95 -77.7915 96 -77.7915 97 -77.8960 98 -77.8960 99 -77.8960 100 -77.8960 101 -78.9127 102 -78.9127 103 -78.9127 104 -78.9127 105 -78.9652 106 -78.9652 107 -78.9652 108 -78.9652 109 -77.4741 110 -77.4741 111 -77.4741 112 -77.4741 113 -79.5439 114 -79.5439 115 -79.1008 116 -79.1008 117 -78.5179 118 -78.5179 119 -79.4147 120 -79.4147 121 -78.8790 122 -78.8790 123 -78.8790 124 -78.8790 125 -80.0184 126 -80.0184 127 -80.0184 128 -80.0184 129 -78.1839 130 -78.1839 131 -78.1839 132 -78.1839 133 -78.4839 134 -78.4839 135 -78.4839 136 -78.4839 137 -78.7650 138 -78.7650 139 -78.7650 140 -78.7650 141 -79.4610 142 -79.4610 143 -79.4610 144 -79.4610 145 -79.3334 146 -79.3334 147 -79.3334 148 -79.3334 149 -78.8298 150 -78.8298 151 -78.8298 152 -78.8298 153 -78.2991 154 -78.2991 155 -79.6333 156 -79.6333 157 -43.0952 158 -43.0952 159 -42.5992 160 -42.5992 161 -43.2424 162 -43.2424 163 -43.2424 164 -43.2424 165 -43.6436 166 -43.6436 167 -43.6436 168 -43.6436 169 -42.9919 170 -42.9919 171 -42.9919 172 -42.9919 173 -43.1083 174 -43.1083 175 -42.5912 176 -42.5912 177 -42.3779 178 -42.3779 179 -42.8441 180 -42.8441 181 -41.4725 182 -41.4725 183 -42.8883 184 -42.8883 185 -42.4552 186 -42.4552 187 -43.3877 188 -43.3877 189 -42.1886 190 -42.1886 191 -42.1886 192 -42.1886 193 -44.0269 194 -44.0269 195 -44.0269 196 -44.0269 197 -41.8747 198 -41.8747 199 -41.8747 200 -41.8747 201 -43.3069 202 -43.3069 203 -43.3069 204 -43.3069 205 -42.0942 206 -42.0942 207 -42.0942 208 -42.0942 209 -40.7470 210 -40.7470 211 -40.7470 212 -40.7470 213 -42.2766 214 -42.2766 215 -42.2766 216 -42.2766 217 -42.6197 218 -42.6197 219 -42.6197 220 -42.6197 221 -41.3715 222 -41.3715 223 -41.3715 224 -41.3715 225 -43.0013 226 -43.0013 227 -43.0013 228 -43.0013 229 -42.4054 230 -42.4054 231 -42.4054 232 -42.4054 233 -42.5918 234 -42.5918 235 -42.5918 236 -42.5918 237 -42.4583 238 -42.4583 239 -42.4583 240 -42.4583 241 -42.4117 242 -42.4117 243 -42.4117 244 -42.4117 245 -42.8035 246 -42.8035 247 -42.8035 248 -42.8035 249 -41.7160 250 -41.7160 251 -41.7160 252 -41.7160 253 -42.1658 254 -42.1658 255 -42.5607 256 -42.5607 257 -41.6370 258 -41.6370 259 -43.7489 260 -43.7489 E-fermi : -2.2972 XC(G=0): -3.9086 alpha+bet : -3.0760 Fermi energy: -2.2971680276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8930 2.00000 2 -32.8930 2.00000 3 -32.8926 2.00000 4 -32.8926 2.00000 5 -32.6208 2.00000 6 -32.6208 2.00000 7 -32.3802 2.00000 8 -32.3802 2.00000 9 -31.8892 2.00000 10 -31.8892 2.00000 11 -31.4346 2.00000 12 -31.4346 2.00000 13 -30.9762 2.00000 14 -30.9762 2.00000 15 -30.9761 2.00000 16 -30.9761 2.00000 17 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-22.2226 2.00000 117 -22.0667 2.00000 118 -22.0663 2.00000 119 -22.0662 2.00000 120 -22.0658 2.00000 121 -21.9556 2.00000 122 -21.9555 2.00000 123 -21.9552 2.00000 124 -21.9550 2.00000 125 -17.3547 2.00000 126 -17.3547 2.00000 127 -17.2898 2.00000 128 -17.2896 2.00000 129 -17.0426 2.00000 130 -17.0426 2.00000 131 -16.9399 2.00000 132 -16.9398 2.00000 133 -16.4482 2.00000 134 -16.4482 2.00000 135 -16.4476 2.00000 136 -16.4476 2.00000 137 -16.4035 2.00000 138 -16.4034 2.00000 139 -16.3990 2.00000 140 -16.3990 2.00000 141 -16.3935 2.00000 142 -16.3935 2.00000 143 -16.3373 2.00000 144 -16.3373 2.00000 145 -16.3025 2.00000 146 -16.3024 2.00000 147 -16.1550 2.00000 148 -16.1549 2.00000 149 -16.1526 2.00000 150 -16.1526 2.00000 151 -16.1338 2.00000 152 -16.1337 2.00000 153 -16.0696 2.00000 154 -16.0695 2.00000 155 -15.9314 2.00000 156 -15.9314 2.00000 157 -15.8288 2.00000 158 -15.8287 2.00000 159 -15.7900 2.00000 160 -15.7899 2.00000 161 -15.4359 2.00000 162 -15.4359 2.00000 163 -15.3662 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2.00000 259 -10.6011 2.00000 260 -10.5986 2.00000 261 -10.5796 2.00000 262 -10.5635 2.00000 263 -10.5552 2.00000 264 -10.5454 2.00000 265 -10.5439 2.00000 266 -10.5413 2.00000 267 -10.4452 2.00000 268 -10.4201 2.00000 269 -10.3496 2.00000 270 -10.3493 2.00000 271 -10.1163 2.00000 272 -10.1011 2.00000 273 -10.0523 2.00000 274 -10.0454 2.00000 275 -9.9726 2.00000 276 -9.9721 2.00000 277 -9.9712 2.00000 278 -9.9580 2.00000 279 -9.8391 2.00000 280 -9.8356 2.00000 281 -9.8249 2.00000 282 -9.8218 2.00000 283 -9.5778 2.00000 284 -9.5638 2.00000 285 -9.4943 2.00000 286 -9.4896 2.00000 287 -9.4845 2.00000 288 -9.4830 2.00000 289 -9.4592 2.00000 290 -9.4491 2.00000 291 -9.4239 2.00000 292 -9.4102 2.00000 293 -9.3619 2.00000 294 -9.3613 2.00000 295 -9.3527 2.00000 296 -9.3378 2.00000 297 -9.2931 2.00000 298 -9.2909 2.00000 299 -9.2225 2.00000 300 -9.2109 2.00000 301 -9.2040 2.00000 302 -9.2010 2.00000 303 -9.2005 2.00000 304 -9.1880 2.00000 305 -9.1192 2.00000 306 -9.1142 2.00000 307 -8.9076 2.00000 308 -8.8841 2.00000 309 -8.8522 2.00000 310 -8.8477 2.00000 311 -8.8252 2.00000 312 -8.8239 2.00000 313 -8.7475 2.00000 314 -8.7423 2.00000 315 -8.7400 2.00000 316 -8.7112 2.00000 317 -8.6856 2.00000 318 -8.6544 2.00000 319 -8.6275 2.00000 320 -8.5845 2.00000 321 -8.5714 2.00000 322 -8.5697 2.00000 323 -8.4839 2.00000 324 -8.4836 2.00000 325 -8.4562 2.00000 326 -8.4450 2.00000 327 -8.3718 2.00000 328 -8.3645 2.00000 329 -8.2886 2.00000 330 -8.2776 2.00000 331 -8.2323 2.00000 332 -8.2121 2.00000 333 -8.1906 2.00000 334 -8.1837 2.00000 335 -8.1490 2.00000 336 -8.1142 2.00000 337 -8.0686 2.00000 338 -8.0468 2.00000 339 -7.9722 2.00000 340 -7.8862 2.00000 341 -7.8422 2.00000 342 -7.7952 2.00000 343 -7.7864 2.00000 344 -7.7610 2.00000 345 -7.7369 2.00000 346 -7.7298 2.00000 347 -7.6025 2.00000 348 -7.5819 2.00000 349 -7.5538 2.00000 350 -7.5519 2.00000 351 -7.5226 2.00000 352 -7.5169 2.00000 353 -7.4510 2.00000 354 -7.4420 2.00000 355 -7.3988 2.00000 356 -7.3535 2.00000 357 -7.3516 2.00000 358 -7.3470 2.00000 359 -7.3087 2.00000 360 -7.2915 2.00000 361 -7.2688 2.00000 362 -7.2526 2.00000 363 -7.1985 2.00000 364 -7.1921 2.00000 365 -7.1652 2.00000 366 -7.1648 2.00000 367 -7.1480 2.00000 368 -7.1272 2.00000 369 -7.1252 2.00000 370 -7.1218 2.00000 371 -7.1038 2.00000 372 -7.0578 2.00000 373 -6.9968 2.00000 374 -6.9942 2.00000 375 -6.9924 2.00000 376 -6.9867 2.00000 377 -6.9648 2.00000 378 -6.9224 2.00000 379 -6.9061 2.00000 380 -6.9059 2.00000 381 -6.8984 2.00000 382 -6.8720 2.00000 383 -6.8543 2.00000 384 -6.8496 2.00000 385 -6.8386 2.00000 386 -6.8374 2.00000 387 -6.8191 2.00000 388 -6.7968 2.00000 389 -6.7937 2.00000 390 -6.7723 2.00000 391 -6.7687 2.00000 392 -6.7455 2.00000 393 -6.6337 2.00000 394 -6.6221 2.00000 395 -6.6121 2.00000 396 -6.5952 2.00000 397 -6.5949 2.00000 398 -6.5939 2.00000 399 -6.5792 2.00000 400 -6.5593 2.00000 401 -6.5548 2.00000 402 -6.5462 2.00000 403 -6.4278 2.00000 404 -6.4262 2.00000 405 -6.4142 2.00000 406 -6.4122 2.00000 407 -6.3760 2.00000 408 -6.3686 2.00000 409 -6.3410 2.00000 410 -6.3370 2.00000 411 -6.3313 2.00000 412 -6.3073 2.00000 413 -6.2747 2.00000 414 -6.2725 2.00000 415 -6.2101 2.00000 416 -6.2045 2.00000 417 -6.1889 2.00000 418 -6.1733 2.00000 419 -6.1715 2.00000 420 -6.1632 2.00000 421 -6.1581 2.00000 422 -6.1335 2.00000 423 -6.1204 2.00000 424 -6.0872 2.00000 425 -6.0482 2.00000 426 -6.0350 2.00000 427 -5.9917 2.00000 428 -5.9693 2.00000 429 -5.9690 2.00000 430 -5.9472 2.00000 431 -5.9450 2.00000 432 -5.9404 2.00000 433 -5.9243 2.00000 434 -5.9092 2.00000 435 -5.8711 2.00000 436 -5.8700 2.00000 437 -5.8343 2.00000 438 -5.8329 2.00000 439 -5.8326 2.00000 440 -5.8229 2.00000 441 -5.8198 2.00000 442 -5.8034 2.00000 443 -5.7895 2.00000 444 -5.7887 2.00000 445 -5.7863 2.00000 446 -5.7695 2.00000 447 -5.7464 2.00000 448 -5.7449 2.00000 449 -5.7187 2.00000 450 -5.7178 2.00000 451 -5.6867 2.00000 452 -5.6849 2.00000 453 -5.6469 2.00000 454 -5.6445 2.00000 455 -5.6358 2.00000 456 -5.6344 2.00000 457 -5.6073 2.00000 458 -5.6025 2.00000 459 -5.5750 2.00000 460 -5.5721 2.00000 461 -5.5132 2.00000 462 -5.5012 2.00000 463 -5.4683 2.00000 464 -5.4663 2.00000 465 -5.4485 2.00000 466 -5.4476 2.00000 467 -5.4277 2.00000 468 -5.3837 2.00000 469 -5.3741 2.00000 470 -5.3671 2.00000 471 -5.3557 2.00000 472 -5.3494 2.00000 473 -5.3288 2.00000 474 -5.3250 2.00000 475 -5.3204 2.00000 476 -5.3152 2.00000 477 -5.2652 2.00000 478 -5.2567 2.00000 479 -5.2564 2.00000 480 -5.2553 2.00000 481 -5.2287 2.00000 482 -5.2167 2.00000 483 -5.2099 2.00000 484 -5.2028 2.00000 485 -5.1894 2.00000 486 -5.1760 2.00000 487 -5.1613 2.00000 488 -5.1493 2.00000 489 -5.1435 2.00000 490 -5.1416 2.00000 491 -5.1277 2.00000 492 -5.1206 2.00000 493 -5.1134 2.00000 494 -5.1051 2.00000 495 -5.0907 2.00000 496 -5.0878 2.00000 497 -5.0668 2.00000 498 -5.0571 2.00000 499 -5.0469 2.00000 500 -5.0424 2.00000 501 -5.0213 2.00000 502 -5.0196 2.00000 503 -5.0184 2.00000 504 -5.0008 2.00000 505 -4.9833 2.00000 506 -4.9799 2.00000 507 -4.9565 2.00000 508 -4.9270 2.00000 509 -4.8764 2.00000 510 -4.8649 2.00000 511 -4.8524 2.00000 512 -4.8500 2.00000 513 -4.7897 2.00000 514 -4.7882 2.00000 515 -4.6853 2.00000 516 -4.6809 2.00000 517 -4.6778 2.00000 518 -4.6773 2.00000 519 -4.5109 2.00000 520 -4.5109 2.00000 521 -4.4345 2.00000 522 -4.4327 2.00000 523 -4.4087 2.00000 524 -4.4063 2.00000 525 -4.3257 2.00000 526 -4.3249 2.00000 527 -4.2845 2.00000 528 -4.2748 2.00000 529 -4.2358 2.00000 530 -4.2327 2.00000 531 -4.2014 2.00000 532 -4.2011 2.00000 533 -4.1735 2.00000 534 -4.1686 2.00000 535 -4.1130 2.00000 536 -4.1023 2.00000 537 -4.0329 2.00000 538 -4.0328 2.00000 539 -4.0301 2.00000 540 -4.0274 2.00000 541 -4.0028 2.00000 542 -3.9927 2.00000 543 -3.9857 2.00000 544 -3.9805 2.00000 545 -3.8998 2.00000 546 -3.8966 2.00000 547 -3.7241 2.00000 548 -3.7200 2.00000 549 -3.5513 2.00000 550 -3.5494 2.00000 551 -3.4380 2.00000 552 -3.4377 2.00000 553 -3.3711 2.00000 554 -3.3682 2.00000 555 -3.2554 2.00000 556 -3.2543 2.00000 557 -3.0723 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0.006625 -0.002304 0.009173 15.03318 13.41752 9.36938 0.006625 0.002304 0.009173 5.09363 10.66588 9.36938 0.006625 -0.002304 0.009173 5.09363 5.38972 9.36938 0.006625 0.002304 0.009173 6.13983 2.60981 13.56172 0.014450 -0.014096 -0.021834 6.13983 13.44579 13.56172 0.014450 0.014096 -0.021834 16.07938 10.63761 13.56172 0.014450 -0.014096 -0.021834 16.07938 5.41799 13.56172 0.014450 0.014096 -0.021834 13.59244 2.09948 9.63715 -0.031997 -0.025422 0.003980 13.59244 13.95612 9.63715 -0.031997 0.025422 0.003980 3.65289 10.12728 9.63715 -0.031997 -0.025422 0.003980 3.65289 5.92832 9.63715 -0.031997 0.025422 0.003980 8.27327 4.97197 8.84198 0.019042 0.036788 -0.077491 8.27327 11.08363 8.84198 0.019042 -0.036788 -0.077491 18.21282 12.99977 8.84198 0.019042 0.036788 -0.077491 18.21282 3.05583 8.84198 0.019042 -0.036788 -0.077491 8.94955 6.18532 16.78387 -0.024020 -0.009188 -0.008860 8.94955 9.87028 16.78387 -0.024020 0.009188 -0.008860 18.88910 14.21312 16.78387 -0.024020 -0.009188 -0.008860 18.88910 1.84248 16.78387 -0.024020 0.009188 -0.008860 9.41834 5.79128 8.31478 0.019580 0.021134 0.000021 9.41834 10.26432 8.31478 0.019580 -0.021134 0.000021 19.35789 13.81908 8.31478 0.019580 0.021134 0.000021 19.35789 2.23652 8.31478 0.019580 -0.021134 0.000021 10.46161 6.72309 16.84450 0.020116 0.013090 -0.007662 10.46161 9.33251 16.84450 0.020116 -0.013090 -0.007662 0.52206 14.75089 16.84450 0.020116 0.013090 -0.007662 0.52206 1.30471 16.84450 0.020116 -0.013090 -0.007662 8.92454 1.97366 12.99458 0.017359 -0.009084 -0.001779 8.92454 14.08194 12.99458 0.017359 0.009084 -0.001779 18.86409 10.00146 12.99458 0.017359 -0.009084 -0.001779 18.86409 6.05414 12.99458 0.017359 0.009084 -0.001779 10.92419 1.30422 9.47853 0.005796 -0.010217 0.006420 10.92419 14.75138 9.47853 0.005796 0.010217 0.006420 0.98464 9.33202 9.47853 0.005796 -0.010217 0.006420 0.98464 6.72358 9.47853 0.005796 0.010217 0.006420 10.47205 2.20215 13.22990 0.034335 -0.000535 0.014004 10.47205 13.85345 13.22990 0.034335 0.000535 0.014004 0.53250 10.22995 13.22990 0.034335 -0.000535 0.014004 0.53250 5.82565 13.22990 0.034335 0.000535 0.014004 9.34817 1.22033 9.28738 0.019210 0.014248 0.015493 9.34817 14.83527 9.28738 0.019210 -0.014248 0.015493 19.28772 9.24813 9.28738 0.019210 0.014248 0.015493 19.28772 6.80747 9.28738 0.019210 -0.014248 0.015493 5.96743 1.86411 10.63978 0.015993 0.020766 -0.008455 5.96743 14.19149 10.63978 0.015993 -0.020766 -0.008455 15.90698 9.89191 10.63978 0.015993 0.020766 -0.008455 15.90698 6.16369 10.63978 0.015993 -0.020766 -0.008455 13.86139 1.84777 12.89500 -0.024419 0.021146 0.026460 13.86139 14.20783 12.89500 -0.024419 -0.021146 0.026460 3.92184 9.87557 12.89500 -0.024419 0.021146 0.026460 3.92184 6.18003 12.89500 -0.024419 -0.021146 0.026460 6.78103 3.19549 10.34980 0.018617 -0.018049 -0.000195 6.78103 12.86011 10.34980 0.018617 0.018049 -0.000195 16.72058 11.22329 10.34980 0.018617 -0.018049 -0.000195 16.72058 4.83231 10.34980 0.018617 0.018049 -0.000195 12.79292 2.93214 13.29841 0.063300 -0.047098 -0.030260 12.79292 13.12346 13.29841 0.063300 0.047098 -0.030260 2.85337 10.95994 13.29841 0.063300 -0.047098 -0.030260 2.85337 5.09566 13.29841 0.063300 0.047098 -0.030260 16.51650 -0.00000 14.51644 0.039586 -0.000000 -0.004844 6.57695 8.02780 14.51644 0.039586 -0.000000 -0.004844 3.19511 -0.00000 7.43508 -0.071877 -0.000000 -0.016104 13.13466 8.02780 7.43508 -0.071877 -0.000000 -0.016104 17.46071 -0.00000 15.79686 0.025537 -0.000000 0.001854 7.52116 8.02780 15.79686 0.025537 -0.000000 0.001854 1.90444 -0.00000 6.51662 0.018109 0.000000 0.025861 11.84399 8.02780 6.51662 0.018109 -0.000000 0.025861 ----------------------------------------------------------------------------------- total drift: -0.080000 0.000000 -0.009447 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5791617918 eV energy without entropy= -1359.5791617918 energy(sigma->0) = -1359.57916179 d Force =-0.8880115E-03[-0.453E-02, 0.276E-02] d Energy =-0.5718124E-03-0.316E-03 d Force = 0.3318039E+02[ 0.334E+02, 0.330E+02] d Ewald = 0.3318035E+02 0.417E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8709028E-02 (-0.5101716E+00) number of electron 1119.9999965 magnetization augmentation part 69.8088566 magnetization free energy = -0.134128613550E+04 energy without entropy= -0.134128613550E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1047212E-01 (-0.1155455E-01) number of electron 1119.9999965 magnetization augmentation part 69.8093969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8674 0.8674 free energy = -0.134129660762E+04 energy without entropy= -0.134129660762E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5226094E-03 (-0.2722357E-03) number of electron 1119.9999965 magnetization augmentation part 69.8081982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 1.0663 1.6215 free energy = -0.134129608501E+04 energy without entropy= -0.134129608501E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1986996E-03 (-0.2168767E-03) number of electron 1119.9999965 magnetization augmentation part 69.8081306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 1.9868 0.9335 0.9335 free energy = -0.134129588631E+04 energy without entropy= -0.134129588631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1354152E-04 (-0.4186997E-04) number of electron 1119.9999965 magnetization augmentation part 69.8081368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3547 2.5297 1.0258 1.0258 0.8374 free energy = -0.134129587276E+04 energy without entropy= -0.134129587276E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9374882E-05 (-0.1143285E-04) number of electron 1119.9999965 magnetization augmentation part 69.8080206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 2.4831 0.9624 0.9624 1.0500 1.0500 free energy = -0.134129588214E+04 energy without entropy= -0.134129588214E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.1275432E-05 (-0.7732127E-06) number of electron 1119.9999965 magnetization augmentation part 69.8080206 magnetization free energy = -0.134129588086E+04 energy without entropy= -0.134129588086E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7352 2 -38.7352 3 -39.8878 4 -39.8878 5 -39.1544 6 -39.1544 7 -39.6922 8 -39.6922 9 -38.2339 10 -38.2339 11 -38.2339 12 -38.2339 13 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0.014044 -0.020960 -0.009767 15.90584 9.89261 10.64060 0.014044 0.020960 -0.009767 15.90584 6.16299 10.64060 0.014044 -0.020960 -0.009767 13.86069 1.84725 12.89445 -0.022856 0.021735 0.023207 13.86069 14.20835 12.89445 -0.022856 -0.021735 0.023207 3.92114 9.87505 12.89445 -0.022856 0.021735 0.023207 3.92114 6.18055 12.89445 -0.022856 -0.021735 0.023207 6.77995 3.19587 10.35026 0.008636 -0.020306 -0.001351 6.77995 12.85973 10.35026 0.008636 0.020306 -0.001351 16.71950 11.22367 10.35026 0.008636 -0.020306 -0.001351 16.71950 4.83193 10.35026 0.008636 0.020306 -0.001351 12.79243 2.93111 13.29703 0.053248 -0.041728 -0.024086 12.79243 13.12449 13.29703 0.053248 0.041728 -0.024086 2.85288 10.95891 13.29703 0.053248 -0.041728 -0.024086 2.85288 5.09669 13.29703 0.053248 0.041728 -0.024086 16.51703 -0.00000 14.51759 0.011399 -0.000000 -0.010123 6.57748 8.02780 14.51759 0.011399 -0.000000 -0.010123 3.19514 -0.00000 7.43514 -0.043489 -0.000000 -0.015549 13.13469 8.02780 7.43514 -0.043489 -0.000000 -0.015549 17.46105 -0.00000 15.79803 0.021733 -0.000000 0.016751 7.52150 8.02780 15.79803 0.021733 -0.000000 0.016751 1.90484 -0.00000 6.51731 0.015737 -0.000000 0.016810 11.84439 8.02780 6.51731 0.015737 -0.000000 0.016810 ----------------------------------------------------------------------------------- total drift: -0.097179 -0.000000 0.008271 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5804530210 eV energy without entropy= -1359.5804530210 energy(sigma->0) = -1359.58045302 d Force = 0.1196955E-02[-0.425E-03, 0.282E-02] d Energy = 0.1291229E-02-0.943E-04 d Force =-0.2068461E+02[-0.206E+02,-0.208E+02] d Ewald =-0.2068459E+02-0.122E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1765313E-02 (-0.1308115E+00) number of electron 1119.9999965 magnetization augmentation part 69.8095250 magnetization free energy = -0.134129764745E+04 energy without entropy= -0.134129764745E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2694735E-02 (-0.3077433E-02) number of electron 1119.9999965 magnetization augmentation part 69.8099896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 0.9630 free energy = -0.134130034219E+04 energy without entropy= -0.134130034219E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1591605E-03 (-0.8377742E-04) number of electron 1119.9999965 magnetization augmentation part 69.8099617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 1.0068 1.6794 free energy = -0.134130018303E+04 energy without entropy= -0.134130018303E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4447250E-04 (-0.5390219E-04) number of electron 1119.9999965 magnetization augmentation part 69.8097293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 1.8972 0.9092 0.9092 free energy = -0.134130013855E+04 energy without entropy= -0.134130013855E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7110983E-05 (-0.9279015E-05) number of electron 1119.9999965 magnetization augmentation part 69.8097293 magnetization free energy = -0.134130013144E+04 energy without entropy= -0.134130013144E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7348 2 -38.7348 3 -39.8872 4 -39.8872 5 -39.1517 6 -39.1517 7 -39.6911 8 -39.6911 9 -38.2313 10 -38.2313 11 -38.2313 12 -38.2313 13 -40.1829 14 -40.1829 15 -40.1829 16 -40.1829 17 -98.1039 18 -98.1039 19 -98.1039 20 -98.1039 21 -99.1114 22 -99.1114 23 -99.1114 24 -99.1114 25 -99.1930 26 -99.1930 27 -99.1930 28 -99.1930 29 -98.0285 30 -98.0285 31 -98.0285 32 -98.0285 33 -95.4102 34 -95.4102 35 -95.4102 36 -95.4102 37 -97.2437 38 -97.2437 39 -97.6861 40 -97.6861 41 -97.3790 42 -97.3790 43 -97.7738 44 -97.7738 45 -96.7557 46 -96.7557 47 -96.7557 48 -96.7557 49 -77.4940 50 -77.4940 51 -77.4940 52 -77.4940 53 -77.7490 54 -77.7490 55 -77.7490 56 -77.7490 57 -77.4172 58 -77.4172 59 -77.4172 60 -77.4172 61 -77.7807 62 -77.7807 63 -77.7807 64 -77.7807 65 -77.7651 66 -77.7651 67 -77.7651 68 -77.7651 69 -79.0736 70 -79.0736 71 -79.0736 72 -79.0736 73 -78.6735 74 -78.6735 75 -78.6735 76 -78.6735 77 -78.2619 78 -78.2619 79 -78.2619 80 -78.2619 81 -78.6984 82 -78.6984 83 -78.6984 84 -78.6984 85 -78.7565 86 -78.7565 87 -78.7565 88 -78.7565 89 -78.8169 90 -78.8169 91 -78.8169 92 -78.8169 93 -77.8048 94 -77.8048 95 -77.8048 96 -77.8048 97 -77.8916 98 -77.8916 99 -77.8916 100 -77.8916 101 -78.9045 102 -78.9045 103 -78.9045 104 -78.9045 105 -78.9618 106 -78.9618 107 -78.9618 108 -78.9618 109 -77.4613 110 -77.4613 111 -77.4613 112 -77.4613 113 -79.5456 114 -79.5456 115 -79.1022 116 -79.1022 117 -78.5103 118 -78.5103 119 -79.4135 120 -79.4135 121 -78.8741 122 -78.8741 123 -78.8741 124 -78.8741 125 -80.0186 126 -80.0186 127 -80.0186 128 -80.0186 129 -78.1875 130 -78.1875 131 -78.1875 132 -78.1875 133 -78.4810 134 -78.4810 135 -78.4810 136 -78.4810 137 -78.7622 138 -78.7622 139 -78.7622 140 -78.7622 141 -79.4655 142 -79.4655 143 -79.4655 144 -79.4655 145 -79.3342 146 -79.3342 147 -79.3342 148 -79.3342 149 -78.8306 150 -78.8306 151 -78.8306 152 -78.8306 153 -78.2998 154 -78.2998 155 -79.6393 156 -79.6393 157 -43.0872 158 -43.0872 159 -42.6059 160 -42.6059 161 -43.2404 162 -43.2404 163 -43.2404 164 -43.2404 165 -43.6439 166 -43.6439 167 -43.6439 168 -43.6439 169 -42.9930 170 -42.9930 171 -42.9930 172 -42.9930 173 -43.1047 174 -43.1047 175 -42.6033 176 -42.6033 177 -42.3861 178 -42.3861 179 -42.8567 180 -42.8567 181 -41.4590 182 -41.4590 183 -42.8785 184 -42.8785 185 -42.4433 186 -42.4433 187 -43.3490 188 -43.3490 189 -42.1928 190 -42.1928 191 -42.1928 192 -42.1928 193 -44.0272 194 -44.0272 195 -44.0272 196 -44.0272 197 -41.8701 198 -41.8701 199 -41.8701 200 -41.8701 201 -43.2996 202 -43.2996 203 -43.2996 204 -43.2996 205 -42.1178 206 -42.1178 207 -42.1178 208 -42.1178 209 -40.7441 210 -40.7441 211 -40.7441 212 -40.7441 213 -42.2764 214 -42.2764 215 -42.2764 216 -42.2764 217 -42.6171 218 -42.6171 219 -42.6171 220 -42.6171 221 -41.3698 222 -41.3698 223 -41.3698 224 -41.3698 225 -43.0026 226 -43.0026 227 -43.0026 228 -43.0026 229 -42.4015 230 -42.4015 231 -42.4015 232 -42.4015 233 -42.5984 234 -42.5984 235 -42.5984 236 -42.5984 237 -42.4605 238 -42.4605 239 -42.4605 240 -42.4605 241 -42.4099 242 -42.4099 243 -42.4099 244 -42.4099 245 -42.8021 246 -42.8021 247 -42.8021 248 -42.8021 249 -41.7248 250 -41.7248 251 -41.7248 252 -41.7248 253 -42.1745 254 -42.1745 255 -42.5780 256 -42.5780 257 -41.6347 258 -41.6347 259 -43.7587 260 -43.7587 E-fermi : -2.3105 XC(G=0): -3.8879 alpha+bet : -3.0760 Fermi energy: -2.3105168759 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8940 2.00000 2 -32.8940 2.00000 3 -32.8936 2.00000 4 -32.8936 2.00000 5 -32.6177 2.00000 6 -32.6177 2.00000 7 -32.3780 2.00000 8 -32.3780 2.00000 9 -31.8841 2.00000 10 -31.8841 2.00000 11 -31.4334 2.00000 12 -31.4334 2.00000 13 -30.9733 2.00000 14 -30.9733 2.00000 15 -30.9732 2.00000 16 -30.9732 2.00000 17 -27.7055 2.00000 18 -27.7050 2.00000 19 -27.6963 2.00000 20 -27.6958 2.00000 21 -27.5153 2.00000 22 -27.5147 2.00000 23 -27.5098 2.00000 24 -27.5092 2.00000 25 -26.5256 2.00000 26 -26.5251 2.00000 27 -26.5100 2.00000 28 -26.5094 2.00000 29 -26.4384 2.00000 30 -26.4378 2.00000 31 -26.4261 2.00000 32 -26.4255 2.00000 33 -24.6818 2.00000 34 -24.6816 2.00000 35 -24.6806 2.00000 36 -24.6804 2.00000 37 -24.3545 2.00000 38 -24.3543 2.00000 39 -24.2984 2.00000 40 -24.2984 2.00000 41 -24.0243 2.00000 42 -24.0222 2.00000 43 -24.0065 2.00000 44 -24.0052 2.00000 45 -23.9921 2.00000 46 -23.9909 2.00000 47 -23.9892 2.00000 48 -23.9878 2.00000 49 -23.8254 2.00000 50 -23.8253 2.00000 51 -23.7869 2.00000 52 -23.7864 2.00000 53 -23.7260 2.00000 54 -23.7223 2.00000 55 -23.7044 2.00000 56 -23.7012 2.00000 57 -23.5424 2.00000 58 -23.5383 2.00000 59 -23.5233 2.00000 60 -23.5147 2.00000 61 -23.4693 2.00000 62 -23.4583 2.00000 63 -23.4390 2.00000 64 -23.4312 2.00000 65 -23.4169 2.00000 66 -23.4153 2.00000 67 -23.4152 2.00000 68 -23.4119 2.00000 69 -23.3853 2.00000 70 -23.3836 2.00000 71 -23.3786 2.00000 72 -23.3690 2.00000 73 -23.3549 2.00000 74 -23.3461 2.00000 75 -23.3438 2.00000 76 -23.3325 2.00000 77 -23.3269 2.00000 78 -23.3257 2.00000 79 -23.2979 2.00000 80 -23.2957 2.00000 81 -23.2799 2.00000 82 -23.2794 2.00000 83 -23.2709 2.00000 84 -23.2677 2.00000 85 -23.2119 2.00000 86 -23.2109 2.00000 87 -23.1326 2.00000 88 -23.1322 2.00000 89 -23.1313 2.00000 90 -23.1309 2.00000 91 -23.0122 2.00000 92 -23.0122 2.00000 93 -22.9854 2.00000 94 -22.9854 2.00000 95 -22.9095 2.00000 96 -22.9095 2.00000 97 -22.8988 2.00000 98 -22.8988 2.00000 99 -22.7979 2.00000 100 -22.7979 2.00000 101 -22.5205 2.00000 102 -22.5191 2.00000 103 -22.4752 2.00000 104 -22.4726 2.00000 105 -22.4630 2.00000 106 -22.4625 2.00000 107 -22.3965 2.00000 108 -22.3954 2.00000 109 -22.3019 2.00000 110 -22.2999 2.00000 111 -22.2937 2.00000 112 -22.2926 2.00000 113 -22.2803 2.00000 114 -22.2791 2.00000 115 -22.2210 2.00000 116 -22.2198 2.00000 117 -22.0533 2.00000 118 -22.0528 2.00000 119 -22.0528 2.00000 120 -22.0523 2.00000 121 -21.9557 2.00000 122 -21.9556 2.00000 123 -21.9552 2.00000 124 -21.9550 2.00000 125 -17.3509 2.00000 126 -17.3509 2.00000 127 -17.2923 2.00000 128 -17.2921 2.00000 129 -17.0384 2.00000 130 -17.0383 2.00000 131 -16.9397 2.00000 132 -16.9397 2.00000 133 -16.4491 2.00000 134 -16.4491 2.00000 135 -16.4485 2.00000 136 -16.4485 2.00000 137 -16.4003 2.00000 138 -16.4001 2.00000 139 -16.4000 2.00000 140 -16.4000 2.00000 141 -16.3944 2.00000 142 -16.3944 2.00000 143 -16.3385 2.00000 144 -16.3385 2.00000 145 -16.2989 2.00000 146 -16.2989 2.00000 147 -16.1554 2.00000 148 -16.1553 2.00000 149 -16.1493 2.00000 150 -16.1493 2.00000 151 -16.1309 2.00000 152 -16.1308 2.00000 153 -16.0666 2.00000 154 -16.0665 2.00000 155 -15.9292 2.00000 156 -15.9292 2.00000 157 -15.8266 2.00000 158 -15.8264 2.00000 159 -15.7878 2.00000 160 -15.7877 2.00000 161 -15.4307 2.00000 162 -15.4307 2.00000 163 -15.3612 2.00000 164 -15.3612 2.00000 165 -15.3167 2.00000 166 -15.3166 2.00000 167 -15.2727 2.00000 168 -15.2723 2.00000 169 -15.1551 2.00000 170 -15.1551 2.00000 171 -15.0086 2.00000 172 -15.0085 2.00000 173 -14.8503 2.00000 174 -14.8500 2.00000 175 -14.7857 2.00000 176 -14.7855 2.00000 177 -14.5740 2.00000 178 -14.5739 2.00000 179 -14.5708 2.00000 180 -14.5702 2.00000 181 -14.5106 2.00000 182 -14.5103 2.00000 183 -14.5091 2.00000 184 -14.5089 2.00000 185 -14.3288 2.00000 186 -14.3284 2.00000 187 -14.3061 2.00000 188 -14.3058 2.00000 189 -13.5943 2.00000 190 -13.5898 2.00000 191 -13.4174 2.00000 192 -13.4049 2.00000 193 -13.3634 2.00000 194 -13.3575 2.00000 195 -13.1744 2.00000 196 -13.1564 2.00000 197 -12.6041 2.00000 198 -12.5921 2.00000 199 -12.4898 2.00000 200 -12.4833 2.00000 201 -12.4203 2.00000 202 -12.4182 2.00000 203 -12.3806 2.00000 204 -12.3794 2.00000 205 -12.3550 2.00000 206 -12.3442 2.00000 207 -12.2345 2.00000 208 -12.2304 2.00000 209 -12.1599 2.00000 210 -12.1523 2.00000 211 -12.1411 2.00000 212 -12.1393 2.00000 213 -11.9984 2.00000 214 -11.9963 2.00000 215 -11.9524 2.00000 216 -11.9481 2.00000 217 -11.8811 2.00000 218 -11.8808 2.00000 219 -11.8765 2.00000 220 -11.8713 2.00000 221 -11.7966 2.00000 222 -11.7911 2.00000 223 -11.5951 2.00000 224 -11.5946 2.00000 225 -11.5514 2.00000 226 -11.5472 2.00000 227 -11.5288 2.00000 228 -11.5160 2.00000 229 -11.2955 2.00000 230 -11.2879 2.00000 231 -11.2764 2.00000 232 -11.2704 2.00000 233 -11.2672 2.00000 234 -11.2450 2.00000 235 -11.1883 2.00000 236 -11.1712 2.00000 237 -11.1627 2.00000 238 -11.1607 2.00000 239 -11.1529 2.00000 240 -11.1318 2.00000 241 -11.1145 2.00000 242 -11.1124 2.00000 243 -11.0865 2.00000 244 -11.0463 2.00000 245 -10.9264 2.00000 246 -10.9201 2.00000 247 -10.8650 2.00000 248 -10.8609 2.00000 249 -10.8299 2.00000 250 -10.8158 2.00000 251 -10.8052 2.00000 252 -10.8018 2.00000 253 -10.7722 2.00000 254 -10.7631 2.00000 255 -10.7249 2.00000 256 -10.7169 2.00000 257 -10.6757 2.00000 258 -10.6546 2.00000 259 -10.6052 2.00000 260 -10.6027 2.00000 261 -10.5837 2.00000 262 -10.5632 2.00000 263 -10.5527 2.00000 264 -10.5482 2.00000 265 -10.5452 2.00000 266 -10.5451 2.00000 267 -10.4423 2.00000 268 -10.4172 2.00000 269 -10.3503 2.00000 270 -10.3499 2.00000 271 -10.1156 2.00000 272 -10.1002 2.00000 273 -10.0523 2.00000 274 -10.0454 2.00000 275 -9.9723 2.00000 276 -9.9718 2.00000 277 -9.9714 2.00000 278 -9.9594 2.00000 279 -9.8417 2.00000 280 -9.8382 2.00000 281 -9.8224 2.00000 282 -9.8192 2.00000 283 -9.5774 2.00000 284 -9.5637 2.00000 285 -9.4929 2.00000 286 -9.4900 2.00000 287 -9.4848 2.00000 288 -9.4816 2.00000 289 -9.4598 2.00000 290 -9.4487 2.00000 291 -9.4236 2.00000 292 -9.4110 2.00000 293 -9.3632 2.00000 294 -9.3622 2.00000 295 -9.3516 2.00000 296 -9.3373 2.00000 297 -9.2926 2.00000 298 -9.2899 2.00000 299 -9.2230 2.00000 300 -9.2118 2.00000 301 -9.2070 2.00000 302 -9.2031 2.00000 303 -9.2011 2.00000 304 -9.1891 2.00000 305 -9.1175 2.00000 306 -9.1127 2.00000 307 -8.9057 2.00000 308 -8.8811 2.00000 309 -8.8516 2.00000 310 -8.8476 2.00000 311 -8.8222 2.00000 312 -8.8208 2.00000 313 -8.7472 2.00000 314 -8.7401 2.00000 315 -8.7367 2.00000 316 -8.7069 2.00000 317 -8.6846 2.00000 318 -8.6541 2.00000 319 -8.6265 2.00000 320 -8.5830 2.00000 321 -8.5702 2.00000 322 -8.5688 2.00000 323 -8.4832 2.00000 324 -8.4826 2.00000 325 -8.4535 2.00000 326 -8.4429 2.00000 327 -8.3751 2.00000 328 -8.3667 2.00000 329 -8.2849 2.00000 330 -8.2731 2.00000 331 -8.2323 2.00000 332 -8.2129 2.00000 333 -8.1870 2.00000 334 -8.1788 2.00000 335 -8.1501 2.00000 336 -8.1163 2.00000 337 -8.0715 2.00000 338 -8.0492 2.00000 339 -7.9712 2.00000 340 -7.8858 2.00000 341 -7.8400 2.00000 342 -7.7929 2.00000 343 -7.7848 2.00000 344 -7.7606 2.00000 345 -7.7353 2.00000 346 -7.7292 2.00000 347 -7.5991 2.00000 348 -7.5772 2.00000 349 -7.5513 2.00000 350 -7.5479 2.00000 351 -7.5177 2.00000 352 -7.5144 2.00000 353 -7.4486 2.00000 354 -7.4391 2.00000 355 -7.3968 2.00000 356 -7.3543 2.00000 357 -7.3489 2.00000 358 -7.3431 2.00000 359 -7.3046 2.00000 360 -7.2913 2.00000 361 -7.2691 2.00000 362 -7.2530 2.00000 363 -7.1982 2.00000 364 -7.1911 2.00000 365 -7.1629 2.00000 366 -7.1624 2.00000 367 -7.1455 2.00000 368 -7.1256 2.00000 369 -7.1248 2.00000 370 -7.1211 2.00000 371 -7.1004 2.00000 372 -7.0567 2.00000 373 -6.9946 2.00000 374 -6.9921 2.00000 375 -6.9915 2.00000 376 -6.9872 2.00000 377 -6.9653 2.00000 378 -6.9204 2.00000 379 -6.9058 2.00000 380 -6.9032 2.00000 381 -6.8989 2.00000 382 -6.8712 2.00000 383 -6.8518 2.00000 384 -6.8496 2.00000 385 -6.8370 2.00000 386 -6.8361 2.00000 387 -6.8191 2.00000 388 -6.7952 2.00000 389 -6.7929 2.00000 390 -6.7712 2.00000 391 -6.7685 2.00000 392 -6.7453 2.00000 393 -6.6359 2.00000 394 -6.6244 2.00000 395 -6.6111 2.00000 396 -6.5984 2.00000 397 -6.5982 2.00000 398 -6.5938 2.00000 399 -6.5799 2.00000 400 -6.5605 2.00000 401 -6.5560 2.00000 402 -6.5467 2.00000 403 -6.4285 2.00000 404 -6.4247 2.00000 405 -6.4134 2.00000 406 -6.4132 2.00000 407 -6.3755 2.00000 408 -6.3674 2.00000 409 -6.3398 2.00000 410 -6.3356 2.00000 411 -6.3324 2.00000 412 -6.3069 2.00000 413 -6.2757 2.00000 414 -6.2715 2.00000 415 -6.2083 2.00000 416 -6.2032 2.00000 417 -6.1862 2.00000 418 -6.1719 2.00000 419 -6.1709 2.00000 420 -6.1621 2.00000 421 -6.1565 2.00000 422 -6.1347 2.00000 423 -6.1186 2.00000 424 -6.0878 2.00000 425 -6.0469 2.00000 426 -6.0335 2.00000 427 -5.9894 2.00000 428 -5.9672 2.00000 429 -5.9658 2.00000 430 -5.9450 2.00000 431 -5.9432 2.00000 432 -5.9390 2.00000 433 -5.9236 2.00000 434 -5.9076 2.00000 435 -5.8682 2.00000 436 -5.8679 2.00000 437 -5.8323 2.00000 438 -5.8310 2.00000 439 -5.8303 2.00000 440 -5.8206 2.00000 441 -5.8153 2.00000 442 -5.8016 2.00000 443 -5.7888 2.00000 444 -5.7877 2.00000 445 -5.7842 2.00000 446 -5.7678 2.00000 447 -5.7439 2.00000 448 -5.7436 2.00000 449 -5.7183 2.00000 450 -5.7180 2.00000 451 -5.6835 2.00000 452 -5.6821 2.00000 453 -5.6488 2.00000 454 -5.6453 2.00000 455 -5.6369 2.00000 456 -5.6350 2.00000 457 -5.6047 2.00000 458 -5.5998 2.00000 459 -5.5724 2.00000 460 -5.5694 2.00000 461 -5.5103 2.00000 462 -5.4974 2.00000 463 -5.4663 2.00000 464 -5.4646 2.00000 465 -5.4476 2.00000 466 -5.4456 2.00000 467 -5.4241 2.00000 468 -5.3815 2.00000 469 -5.3707 2.00000 470 -5.3619 2.00000 471 -5.3533 2.00000 472 -5.3469 2.00000 473 -5.3251 2.00000 474 -5.3217 2.00000 475 -5.3180 2.00000 476 -5.3114 2.00000 477 -5.2629 2.00000 478 -5.2543 2.00000 479 -5.2542 2.00000 480 -5.2537 2.00000 481 -5.2278 2.00000 482 -5.2157 2.00000 483 -5.2064 2.00000 484 -5.1992 2.00000 485 -5.1888 2.00000 486 -5.1744 2.00000 487 -5.1622 2.00000 488 -5.1499 2.00000 489 -5.1407 2.00000 490 -5.1387 2.00000 491 -5.1304 2.00000 492 -5.1230 2.00000 493 -5.1115 2.00000 494 -5.1032 2.00000 495 -5.0892 2.00000 496 -5.0861 2.00000 497 -5.0643 2.00000 498 -5.0546 2.00000 499 -5.0441 2.00000 500 -5.0401 2.00000 501 -5.0210 2.00000 502 -5.0193 2.00000 503 -5.0154 2.00000 504 -4.9987 2.00000 505 -4.9854 2.00000 506 -4.9818 2.00000 507 -4.9537 2.00000 508 -4.9243 2.00000 509 -4.8727 2.00000 510 -4.8609 2.00000 511 -4.8547 2.00000 512 -4.8523 2.00000 513 -4.7918 2.00000 514 -4.7902 2.00000 515 -4.6829 2.00000 516 -4.6787 2.00000 517 -4.6757 2.00000 518 -4.6750 2.00000 519 -4.5092 2.00000 520 -4.5092 2.00000 521 -4.4338 2.00000 522 -4.4319 2.00000 523 -4.4079 2.00000 524 -4.4057 2.00000 525 -4.3234 2.00000 526 -4.3226 2.00000 527 -4.2802 2.00000 528 -4.2702 2.00000 529 -4.2323 2.00000 530 -4.2288 2.00000 531 -4.1988 2.00000 532 -4.1984 2.00000 533 -4.1747 2.00000 534 -4.1696 2.00000 535 -4.1141 2.00000 536 -4.1038 2.00000 537 -4.0304 2.00000 538 -4.0301 2.00000 539 -4.0284 2.00000 540 -4.0278 2.00000 541 -4.0041 2.00000 542 -3.9964 2.00000 543 -3.9830 2.00000 544 -3.9783 2.00000 545 -3.8980 2.00000 546 -3.8949 2.00000 547 -3.7250 2.00000 548 -3.7210 2.00000 549 -3.5503 2.00000 550 -3.5484 2.00000 551 -3.4370 2.00000 552 -3.4367 2.00000 553 -3.3701 2.00000 554 -3.3672 2.00000 555 -3.2543 2.00000 556 -3.2532 2.00000 557 -3.0714 2.00000 558 -3.0705 2.00000 559 -2.5665 2.00000 560 -2.5661 2.00000 561 -0.0625 0.00000 562 0.2839 0.00000 563 0.3993 0.00000 564 0.6729 0.00000 565 0.7287 0.00000 566 0.8358 0.00000 567 0.8815 0.00000 568 1.0833 0.00000 569 1.3169 0.00000 570 1.3886 0.00000 571 1.4173 0.00000 572 1.6233 0.00000 573 1.7286 0.00000 574 1.7651 0.00000 575 1.7660 0.00000 576 1.7820 0.00000 577 1.8972 0.00000 578 1.9014 0.00000 579 1.9142 0.00000 580 2.0203 0.00000 581 2.0353 0.00000 582 2.1180 0.00000 583 2.1530 0.00000 584 2.1904 0.00000 585 2.2348 0.00000 586 2.3440 0.00000 587 2.3624 0.00000 588 2.4291 0.00000 589 2.4429 0.00000 590 2.4512 0.00000 591 2.4652 0.00000 592 2.5505 0.00000 593 2.5544 0.00000 594 2.5793 0.00000 595 2.6372 0.00000 596 2.6447 0.00000 597 2.6790 0.00000 598 2.7354 0.00000 599 2.7567 0.00000 600 2.7581 0.00000 601 2.8185 0.00000 602 2.8325 0.00000 603 2.8353 0.00000 604 2.8844 0.00000 605 2.9263 0.00000 606 2.9287 0.00000 607 2.9513 0.00000 608 2.9640 0.00000 609 2.9747 0.00000 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-0.001694 0.007109 0.53180 5.82570 13.22878 0.027225 0.001694 0.007109 9.34890 1.22017 9.28806 0.009068 0.007242 0.011639 9.34890 14.83543 9.28806 0.009068 -0.007242 0.011639 19.28845 9.24797 9.28806 0.009068 0.007242 0.011639 19.28845 6.80763 9.28806 0.009068 -0.007242 0.011639 5.96701 1.86472 10.64009 0.013132 0.010663 -0.006047 5.96701 14.19088 10.64009 0.013132 -0.010663 -0.006047 15.90656 9.89252 10.64009 0.013132 0.010663 -0.006047 15.90656 6.16308 10.64009 0.013132 -0.010663 -0.006047 13.86076 1.84776 12.89499 -0.021397 0.022870 0.020304 13.86076 14.20784 12.89499 -0.021397 -0.022870 0.020304 3.92121 9.87556 12.89499 -0.021397 0.022870 0.020304 3.92121 6.18004 12.89499 -0.021397 -0.022870 0.020304 6.78058 3.19545 10.35002 0.004788 -0.019359 -0.001344 6.78058 12.86015 10.35002 0.004788 0.019359 -0.001344 16.72013 11.22325 10.35002 0.004788 -0.019359 -0.001344 16.72013 4.83235 10.35002 0.004788 0.019359 -0.001344 12.79330 2.93111 13.29741 0.038386 -0.031760 -0.008989 12.79330 13.12449 13.29741 0.038386 0.031760 -0.008989 2.85375 10.95891 13.29741 0.038386 -0.031760 -0.008989 2.85375 5.09669 13.29741 0.038386 0.031760 -0.008989 16.51691 -0.00000 14.51691 0.007364 0.000000 -0.011328 6.57736 8.02780 14.51691 0.007364 0.000000 -0.011328 3.19461 -0.00000 7.43493 -0.032089 0.000000 -0.015499 13.13416 8.02780 7.43493 -0.032089 0.000000 -0.015499 17.46115 -0.00000 15.79766 0.021352 0.000000 -0.008184 7.52160 8.02780 15.79766 0.021352 0.000000 -0.008184 1.90483 -0.00000 6.51718 0.012592 0.000000 0.006348 11.84438 8.02780 6.51718 0.012592 0.000000 0.006348 ----------------------------------------------------------------------------------- total drift: -0.104193 -0.000000 -0.001047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5844654940 eV energy without entropy= -1359.5844654940 energy(sigma->0) = -1359.58446549 d Force = 0.4077546E-02[ 0.310E-02, 0.505E-02] d Energy = 0.4012473E-02 0.651E-04 d Force = 0.8643274E+01[ 0.866E+01, 0.862E+01] d Ewald = 0.8643270E+01 0.477E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004012 1 .order -0.004078 -0.005051 -0.003104 (g-gl).g = 0.149E-01 g.g = 0.196E-01 gl.gl = 0.313E-01 g(Force) = 0.196E-01 g(Stress)= 0.000E+00 ortho = 0.175E-02 gamma = 0.47546 trial = 0.24679 opt step = 0.64017 (harmonic = 0.64017) maximal distance =0.00952562 next E = -1359.587004 (d E = -0.00655) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3567790E-02 (-0.3325441E+00) number of electron 1119.9999967 magnetization augmentation part 69.8120272 magnetization free energy = -0.134129657076E+04 energy without entropy= -0.134129657076E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.6917570E-02 (-0.7854357E-02) number of electron 1119.9999967 magnetization augmentation part 69.8130322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.134130348833E+04 energy without entropy= -0.134130348833E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4107236E-03 (-0.2112481E-03) number of electron 1119.9999967 magnetization augmentation part 69.8127940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 0.9998 1.7043 free energy = -0.134130307761E+04 energy without entropy= -0.134130307761E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1164990E-03 (-0.1388175E-03) number of electron 1119.9999967 magnetization augmentation part 69.8123319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2417 1.9030 0.9110 0.9110 free energy = -0.134130296111E+04 energy without entropy= -0.134130296111E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1937729E-04 (-0.2465462E-04) number of electron 1119.9999967 magnetization augmentation part 69.8125928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 2.3914 1.0183 1.0183 0.8340 free energy = -0.134130294173E+04 energy without entropy= -0.134130294173E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3530338E-05 (-0.7090677E-05) number of electron 1119.9999967 magnetization augmentation part 69.8125928 magnetization free energy = -0.134130294527E+04 energy without entropy= -0.134130294527E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7347 2 -38.7347 3 -39.8862 4 -39.8862 5 -39.1462 6 -39.1462 7 -39.6878 8 -39.6878 9 -38.2260 10 -38.2260 11 -38.2260 12 -38.2260 13 -40.1860 14 -40.1860 15 -40.1860 16 -40.1860 17 -98.0991 18 -98.0991 19 -98.0991 20 -98.0991 21 -99.1100 22 -99.1100 23 -99.1100 24 -99.1100 25 -99.1947 26 -99.1947 27 -99.1947 28 -99.1947 29 -98.0291 30 -98.0291 31 -98.0291 32 -98.0291 33 -95.4087 34 -95.4087 35 -95.4087 36 -95.4087 37 -97.2434 38 -97.2434 39 -97.6844 40 -97.6844 41 -97.3751 42 -97.3751 43 -97.7755 44 -97.7755 45 -96.7505 46 -96.7505 47 -96.7505 48 -96.7505 49 -77.5010 50 -77.5010 51 -77.5010 52 -77.5010 53 -77.7616 54 -77.7616 55 -77.7616 56 -77.7616 57 -77.4091 58 -77.4091 59 -77.4091 60 -77.4091 61 -77.7805 62 -77.7805 63 -77.7805 64 -77.7805 65 -77.7596 66 -77.7596 67 -77.7596 68 -77.7596 69 -79.0777 70 -79.0777 71 -79.0777 72 -79.0777 73 -78.6716 74 -78.6716 75 -78.6716 76 -78.6716 77 -78.2624 78 -78.2624 79 -78.2624 80 -78.2624 81 -78.7111 82 -78.7111 83 -78.7111 84 -78.7111 85 -78.7528 86 -78.7528 87 -78.7528 88 -78.7528 89 -78.8076 90 -78.8076 91 -78.8076 92 -78.8076 93 -77.8038 94 -77.8038 95 -77.8038 96 -77.8038 97 -77.8881 98 -77.8881 99 -77.8881 100 -77.8881 101 -78.8991 102 -78.8991 103 -78.8991 104 -78.8991 105 -78.9659 106 -78.9659 107 -78.9659 108 -78.9659 109 -77.4452 110 -77.4452 111 -77.4452 112 -77.4452 113 -79.5433 114 -79.5433 115 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6.17922 12.89585 -0.019060 -0.024810 0.015865 6.78158 3.19477 10.34964 -0.001544 -0.018033 -0.001261 6.78158 12.86083 10.34964 -0.001544 0.018033 -0.001261 16.72113 11.22257 10.34964 -0.001544 -0.018033 -0.001261 16.72113 4.83303 10.34964 -0.001544 0.018033 -0.001261 12.79469 2.93111 13.29802 0.014247 -0.015610 0.015689 12.79469 13.12449 13.29802 0.014247 0.015610 0.015689 2.85514 10.95891 13.29802 0.014247 -0.015610 0.015689 2.85514 5.09669 13.29802 0.014247 0.015610 0.015689 16.51671 -0.00000 14.51583 0.001712 -0.000000 -0.012866 6.57716 8.02780 14.51583 0.001712 -0.000000 -0.012866 3.19376 -0.00000 7.43458 -0.013691 0.000000 -0.015450 13.13331 8.02780 7.43458 -0.013691 0.000000 -0.015450 17.46130 -0.00000 15.79708 0.020430 0.000000 -0.047933 7.52175 8.02780 15.79708 0.020430 -0.000000 -0.047933 1.90482 -0.00000 6.51696 0.007441 -0.000000 -0.010436 11.84437 8.02780 6.51696 0.007441 -0.000000 -0.010436 ----------------------------------------------------------------------------------- total drift: -0.083910 0.000000 -0.016217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5868990022 eV energy without entropy= -1359.5868990022 energy(sigma->0) = -1359.58689900 d Force = 0.2392987E-02[-0.162E-03, 0.495E-02] d Energy = 0.2433508E-02-0.405E-04 d Force = 0.1386217E+02[ 0.139E+02, 0.138E+02] d Ewald = 0.1386215E+02 0.188E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5153134E-03 (-0.1310704E+00) number of electron 1119.9999969 magnetization augmentation part 69.8116224 magnetization free energy = -0.134130345705E+04 energy without entropy= -0.134130345705E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2671224E-02 (-0.3003607E-02) number of electron 1119.9999969 magnetization augmentation part 69.8131012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9471 0.9471 free energy = -0.134130612827E+04 energy without entropy= -0.134130612827E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1568265E-03 (-0.8076605E-04) number of electron 1119.9999969 magnetization augmentation part 69.8128660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 1.0036 1.7520 free energy = -0.134130597145E+04 energy without entropy= -0.134130597145E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4531210E-04 (-0.6090885E-04) number of electron 1119.9999969 magnetization augmentation part 69.8123599 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 2.0462 0.8686 0.8686 free energy = -0.134130592613E+04 energy without entropy= -0.134130592613E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4300600E-05 (-0.1002484E-04) number of electron 1119.9999969 magnetization augmentation part 69.8124821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 2.3282 0.8835 0.9878 0.9878 free energy = -0.134130592183E+04 energy without entropy= -0.134130592183E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1549168E-05 (-0.4890723E-05) number of electron 1119.9999969 magnetization augmentation part 69.8124821 magnetization free energy = -0.134130592338E+04 energy without entropy= -0.134130592338E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7351 2 -38.7351 3 -39.8882 4 -39.8882 5 -39.1456 6 -39.1456 7 -39.6869 8 -39.6869 9 -38.2247 10 -38.2247 11 -38.2247 12 -38.2247 13 -40.1882 14 -40.1882 15 -40.1882 16 -40.1882 17 -98.0978 18 -98.0978 19 -98.0978 20 -98.0978 21 -99.1108 22 -99.1108 23 -99.1108 24 -99.1108 25 -99.1946 26 -99.1946 27 -99.1946 28 -99.1946 29 -98.0268 30 -98.0268 31 -98.0268 32 -98.0268 33 -95.4073 34 -95.4073 35 -95.4073 36 -95.4073 37 -97.2443 38 -97.2443 39 -97.6845 40 -97.6845 41 -97.3748 42 -97.3748 43 -97.7773 44 -97.7773 45 -96.7488 46 -96.7488 47 -96.7488 48 -96.7488 49 -77.4954 50 -77.4954 51 -77.4954 52 -77.4954 53 -77.7535 54 -77.7535 55 -77.7535 56 -77.7535 57 -77.4095 58 -77.4095 59 -77.4095 60 -77.4095 61 -77.7808 62 -77.7808 63 -77.7808 64 -77.7808 65 -77.7560 66 -77.7560 67 -77.7560 68 -77.7560 69 -79.0807 70 -79.0807 71 -79.0807 72 -79.0807 73 -78.6663 74 -78.6663 75 -78.6663 76 -78.6663 77 -78.2572 78 -78.2572 79 -78.2572 80 -78.2572 81 -78.7126 82 -78.7126 83 -78.7126 84 -78.7126 85 -78.7573 86 -78.7573 87 -78.7573 88 -78.7573 89 -78.8131 90 -78.8131 91 -78.8131 92 -78.8131 93 -77.7994 94 -77.7994 95 -77.7994 96 -77.7994 97 -77.8841 98 -77.8841 99 -77.8841 100 -77.8841 101 -78.8988 102 -78.8988 103 -78.8988 104 -78.8988 105 -78.9668 106 -78.9668 107 -78.9668 108 -78.9668 109 -77.4535 110 -77.4535 111 -77.4535 112 -77.4535 113 -79.5443 114 -79.5443 115 -79.1000 116 -79.1000 117 -78.4980 118 -78.4980 119 -79.4219 120 -79.4219 121 -78.8678 122 -78.8678 123 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-41.8644 201 -43.2980 202 -43.2980 203 -43.2980 204 -43.2980 205 -42.1393 206 -42.1393 207 -42.1393 208 -42.1393 209 -40.7342 210 -40.7342 211 -40.7342 212 -40.7342 213 -42.2828 214 -42.2828 215 -42.2828 216 -42.2828 217 -42.6092 218 -42.6092 219 -42.6092 220 -42.6092 221 -41.3729 222 -41.3729 223 -41.3729 224 -41.3729 225 -43.0129 226 -43.0129 227 -43.0129 228 -43.0129 229 -42.3912 230 -42.3912 231 -42.3912 232 -42.3912 233 -42.6140 234 -42.6140 235 -42.6140 236 -42.6140 237 -42.4635 238 -42.4635 239 -42.4635 240 -42.4635 241 -42.4151 242 -42.4151 243 -42.4151 244 -42.4151 245 -42.8038 246 -42.8038 247 -42.8038 248 -42.8038 249 -41.7467 250 -41.7467 251 -41.7467 252 -41.7467 253 -42.1713 254 -42.1713 255 -42.5952 256 -42.5952 257 -41.6228 258 -41.6228 259 -43.7702 260 -43.7702 E-fermi : -2.2962 XC(G=0): -3.8903 alpha+bet : -3.0760 Fermi energy: -2.2962107660 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8993 2.00000 2 -32.8993 2.00000 3 -32.8989 2.00000 4 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104 -22.4675 2.00000 105 -22.4601 2.00000 106 -22.4595 2.00000 107 -22.3916 2.00000 108 -22.3904 2.00000 109 -22.2956 2.00000 110 -22.2934 2.00000 111 -22.2865 2.00000 112 -22.2856 2.00000 113 -22.2731 2.00000 114 -22.2717 2.00000 115 -22.2183 2.00000 116 -22.2172 2.00000 117 -22.0480 2.00000 118 -22.0476 2.00000 119 -22.0476 2.00000 120 -22.0471 2.00000 121 -21.9523 2.00000 122 -21.9522 2.00000 123 -21.9518 2.00000 124 -21.9516 2.00000 125 -17.3488 2.00000 126 -17.3488 2.00000 127 -17.2958 2.00000 128 -17.2956 2.00000 129 -17.0343 2.00000 130 -17.0343 2.00000 131 -16.9409 2.00000 132 -16.9408 2.00000 133 -16.4544 2.00000 134 -16.4544 2.00000 135 -16.4539 2.00000 136 -16.4539 2.00000 137 -16.4052 2.00000 138 -16.4052 2.00000 139 -16.4001 2.00000 140 -16.4001 2.00000 141 -16.3928 2.00000 142 -16.3927 2.00000 143 -16.3437 2.00000 144 -16.3437 2.00000 145 -16.2921 2.00000 146 -16.2921 2.00000 147 -16.1599 2.00000 148 -16.1598 2.00000 149 -16.1499 2.00000 150 -16.1499 2.00000 151 -16.1318 2.00000 152 -16.1317 2.00000 153 -16.0674 2.00000 154 -16.0673 2.00000 155 -15.9247 2.00000 156 -15.9247 2.00000 157 -15.8225 2.00000 158 -15.8224 2.00000 159 -15.7830 2.00000 160 -15.7829 2.00000 161 -15.4250 2.00000 162 -15.4250 2.00000 163 -15.3554 2.00000 164 -15.3554 2.00000 165 -15.3110 2.00000 166 -15.3109 2.00000 167 -15.2704 2.00000 168 -15.2699 2.00000 169 -15.1523 2.00000 170 -15.1522 2.00000 171 -15.0084 2.00000 172 -15.0084 2.00000 173 -14.8494 2.00000 174 -14.8490 2.00000 175 -14.7855 2.00000 176 -14.7853 2.00000 177 -14.5672 2.00000 178 -14.5672 2.00000 179 -14.5641 2.00000 180 -14.5635 2.00000 181 -14.5043 2.00000 182 -14.5040 2.00000 183 -14.5027 2.00000 184 -14.5025 2.00000 185 -14.3234 2.00000 186 -14.3229 2.00000 187 -14.3006 2.00000 188 -14.3003 2.00000 189 -13.5950 2.00000 190 -13.5906 2.00000 191 -13.4180 2.00000 192 -13.4056 2.00000 193 -13.3641 2.00000 194 -13.3583 2.00000 195 -13.1765 2.00000 196 -13.1585 2.00000 197 -12.5982 2.00000 198 -12.5860 2.00000 199 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-7.7351 2.00000 346 -7.7287 2.00000 347 -7.5971 2.00000 348 -7.5745 2.00000 349 -7.5514 2.00000 350 -7.5459 2.00000 351 -7.5144 2.00000 352 -7.5144 2.00000 353 -7.4475 2.00000 354 -7.4382 2.00000 355 -7.3964 2.00000 356 -7.3561 2.00000 357 -7.3480 2.00000 358 -7.3422 2.00000 359 -7.3033 2.00000 360 -7.2925 2.00000 361 -7.2712 2.00000 362 -7.2551 2.00000 363 -7.2012 2.00000 364 -7.1927 2.00000 365 -7.1636 2.00000 366 -7.1627 2.00000 367 -7.1433 2.00000 368 -7.1252 2.00000 369 -7.1248 2.00000 370 -7.1211 2.00000 371 -7.0966 2.00000 372 -7.0579 2.00000 373 -6.9920 2.00000 374 -6.9919 2.00000 375 -6.9918 2.00000 376 -6.9907 2.00000 377 -6.9699 2.00000 378 -6.9173 2.00000 379 -6.9037 2.00000 380 -6.9025 2.00000 381 -6.8969 2.00000 382 -6.8720 2.00000 383 -6.8503 2.00000 384 -6.8490 2.00000 385 -6.8383 2.00000 386 -6.8368 2.00000 387 -6.8164 2.00000 388 -6.7955 2.00000 389 -6.7926 2.00000 390 -6.7717 2.00000 391 -6.7679 2.00000 392 -6.7452 2.00000 393 -6.6394 2.00000 394 -6.6284 2.00000 395 -6.6097 2.00000 396 -6.6032 2.00000 397 -6.6018 2.00000 398 -6.5934 2.00000 399 -6.5814 2.00000 400 -6.5618 2.00000 401 -6.5556 2.00000 402 -6.5456 2.00000 403 -6.4273 2.00000 404 -6.4239 2.00000 405 -6.4128 2.00000 406 -6.4115 2.00000 407 -6.3743 2.00000 408 -6.3667 2.00000 409 -6.3402 2.00000 410 -6.3347 2.00000 411 -6.3323 2.00000 412 -6.3014 2.00000 413 -6.2771 2.00000 414 -6.2715 2.00000 415 -6.2044 2.00000 416 -6.2032 2.00000 417 -6.1814 2.00000 418 -6.1757 2.00000 419 -6.1687 2.00000 420 -6.1658 2.00000 421 -6.1548 2.00000 422 -6.1333 2.00000 423 -6.1182 2.00000 424 -6.0871 2.00000 425 -6.0447 2.00000 426 -6.0316 2.00000 427 -5.9857 2.00000 428 -5.9643 2.00000 429 -5.9627 2.00000 430 -5.9423 2.00000 431 -5.9393 2.00000 432 -5.9335 2.00000 433 -5.9214 2.00000 434 -5.9040 2.00000 435 -5.8635 2.00000 436 -5.8632 2.00000 437 -5.8287 2.00000 438 -5.8281 2.00000 439 -5.8271 2.00000 440 -5.8161 2.00000 441 -5.8103 2.00000 442 -5.7996 2.00000 443 -5.7856 2.00000 444 -5.7853 2.00000 445 -5.7795 2.00000 446 -5.7650 2.00000 447 -5.7431 2.00000 448 -5.7426 2.00000 449 -5.7171 2.00000 450 -5.7164 2.00000 451 -5.6843 2.00000 452 -5.6842 2.00000 453 -5.6525 2.00000 454 -5.6477 2.00000 455 -5.6403 2.00000 456 -5.6373 2.00000 457 -5.6000 2.00000 458 -5.5953 2.00000 459 -5.5678 2.00000 460 -5.5640 2.00000 461 -5.5111 2.00000 462 -5.4972 2.00000 463 -5.4660 2.00000 464 -5.4630 2.00000 465 -5.4470 2.00000 466 -5.4426 2.00000 467 -5.4211 2.00000 468 -5.3841 2.00000 469 -5.3701 2.00000 470 -5.3573 2.00000 471 -5.3547 2.00000 472 -5.3468 2.00000 473 -5.3221 2.00000 474 -5.3221 2.00000 475 -5.3163 2.00000 476 -5.3112 2.00000 477 -5.2595 2.00000 478 -5.2526 2.00000 479 -5.2525 2.00000 480 -5.2507 2.00000 481 -5.2308 2.00000 482 -5.2176 2.00000 483 -5.2025 2.00000 484 -5.1954 2.00000 485 -5.1882 2.00000 486 -5.1739 2.00000 487 -5.1636 2.00000 488 -5.1521 2.00000 489 -5.1372 2.00000 490 -5.1356 2.00000 491 -5.1318 2.00000 492 -5.1242 2.00000 493 -5.1115 2.00000 494 -5.1004 2.00000 495 -5.0875 2.00000 496 -5.0860 2.00000 497 -5.0606 2.00000 498 -5.0513 2.00000 499 -5.0396 2.00000 500 -5.0369 2.00000 501 -5.0220 2.00000 502 -5.0203 2.00000 503 -5.0111 2.00000 504 -4.9958 2.00000 505 -4.9859 2.00000 506 -4.9825 2.00000 507 -4.9492 2.00000 508 -4.9203 2.00000 509 -4.8668 2.00000 510 -4.8589 2.00000 511 -4.8566 2.00000 512 -4.8552 2.00000 513 -4.7961 2.00000 514 -4.7942 2.00000 515 -4.6793 2.00000 516 -4.6776 2.00000 517 -4.6724 2.00000 518 -4.6694 2.00000 519 -4.5037 2.00000 520 -4.5037 2.00000 521 -4.4293 2.00000 522 -4.4274 2.00000 523 -4.4015 2.00000 524 -4.3995 2.00000 525 -4.3183 2.00000 526 -4.3175 2.00000 527 -4.2748 2.00000 528 -4.2645 2.00000 529 -4.2265 2.00000 530 -4.2233 2.00000 531 -4.1953 2.00000 532 -4.1926 2.00000 533 -4.1698 2.00000 534 -4.1621 2.00000 535 -4.1106 2.00000 536 -4.1005 2.00000 537 -4.0266 2.00000 538 -4.0251 2.00000 539 -4.0239 2.00000 540 -4.0211 2.00000 541 -3.9996 2.00000 542 -3.9901 2.00000 543 -3.9781 2.00000 544 -3.9726 2.00000 545 -3.8962 2.00000 546 -3.8930 2.00000 547 -3.7242 2.00000 548 -3.7200 2.00000 549 -3.5480 2.00000 550 -3.5461 2.00000 551 -3.4339 2.00000 552 -3.4336 2.00000 553 -3.3669 2.00000 554 -3.3640 2.00000 555 -3.2515 2.00000 556 -3.2504 2.00000 557 -3.0684 2.00000 558 -3.0675 2.00000 559 -2.5623 2.00000 560 -2.5618 2.00000 561 -0.0655 0.00000 562 0.2818 0.00000 563 0.3950 0.00000 564 0.6704 0.00000 565 0.7265 0.00000 566 0.8321 0.00000 567 0.8799 0.00000 568 1.0850 0.00000 569 1.3153 0.00000 570 1.3940 0.00000 571 1.4138 0.00000 572 1.6200 0.00000 573 1.7294 0.00000 574 1.7640 0.00000 575 1.7645 0.00000 576 1.7798 0.00000 577 1.8954 0.00000 578 1.9025 0.00000 579 1.9134 0.00000 580 2.0190 0.00000 581 2.0330 0.00000 582 2.1215 0.00000 583 2.1506 0.00000 584 2.1897 0.00000 585 2.2345 0.00000 586 2.3412 0.00000 587 2.3624 0.00000 588 2.4264 0.00000 589 2.4408 0.00000 590 2.4484 0.00000 591 2.4656 0.00000 592 2.5509 0.00000 593 2.5561 0.00000 594 2.5792 0.00000 595 2.6372 0.00000 596 2.6431 0.00000 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13.94784 13.91253 -0.011200 0.016927 -0.008251 17.63537 10.13556 13.91253 -0.011200 -0.016927 -0.008251 17.63537 5.92004 13.91253 -0.011200 0.016927 -0.008251 8.88544 3.72137 15.31578 0.017691 0.034836 -0.006015 8.88544 12.33423 15.31578 0.017691 -0.034836 -0.006015 18.82499 11.74917 15.31578 0.017691 0.034836 -0.006015 18.82499 4.30643 15.31578 0.017691 -0.034836 -0.006015 8.21136 4.18847 10.69962 0.008518 -0.005263 -0.014421 8.21136 11.86713 10.69962 0.008518 0.005263 -0.014421 18.15091 12.21627 10.69962 0.008518 -0.005263 -0.014421 18.15091 3.83933 10.69962 0.008518 0.005263 -0.014421 11.08863 4.48999 12.20246 -0.017865 0.016644 -0.019764 11.08863 11.56561 12.20246 -0.017865 -0.016644 -0.019764 1.14908 12.51779 12.20246 -0.017865 0.016644 -0.019764 1.14908 3.53781 12.20246 -0.017865 -0.016644 -0.019764 8.18546 5.15720 12.95186 0.019738 -0.011578 0.019658 8.18546 10.89840 12.95186 0.019738 0.011578 0.019658 18.12501 13.18500 12.95186 0.019738 -0.011578 0.019658 18.12501 2.87060 12.95186 0.019738 0.011578 0.019658 11.25204 4.61908 9.83540 -0.023889 0.002037 0.015919 11.25204 11.43652 9.83540 -0.023889 -0.002037 0.015919 1.31249 12.64688 9.83540 -0.023889 0.002037 0.015919 1.31249 3.40872 9.83540 -0.023889 -0.002037 0.015919 8.19934 6.61768 10.97946 0.000449 -0.014658 -0.015505 8.19934 9.43792 10.97946 0.000449 0.014658 -0.015505 18.13889 14.64548 10.97946 0.000449 -0.014658 -0.015505 18.13889 1.41012 10.97946 0.000449 0.014658 -0.015505 11.23634 6.70108 11.14510 0.041890 -0.012571 0.000514 11.23634 9.35452 11.14510 0.041890 0.012571 0.000514 1.29679 14.72888 11.14510 0.041890 -0.012571 0.000514 1.29679 1.32672 11.14510 0.041890 0.012571 0.000514 9.19100 1.35541 15.67687 0.033266 -0.042602 0.011263 9.19100 14.70019 15.67687 0.033266 0.042602 0.011263 19.13055 9.38321 15.67687 0.033266 -0.042602 0.011263 19.13055 6.67239 15.67687 0.033266 0.042602 0.011263 11.74449 2.96394 14.58753 0.003800 -0.025308 -0.002207 11.74449 13.09166 14.58753 0.003800 0.025308 -0.002207 1.80494 10.99174 14.58753 0.003800 -0.025308 -0.002207 1.80494 5.06386 14.58753 0.003800 0.025308 -0.002207 6.23358 5.36446 11.48402 0.002720 -0.012342 -0.001201 6.23358 10.69114 11.48402 0.002720 0.012342 -0.001201 16.17313 13.39226 11.48402 0.002720 -0.012342 -0.001201 16.17313 2.66334 11.48402 0.002720 0.012342 -0.001201 13.17267 5.33811 11.17843 -0.027682 0.001206 -0.025364 13.17267 10.71749 11.17843 -0.027682 -0.001206 -0.025364 3.23312 13.36591 11.17843 -0.027682 0.001206 -0.025364 3.23312 2.68969 11.17843 -0.027682 -0.001206 -0.025364 13.84472 2.71863 15.86385 -0.061178 -0.008488 0.011973 13.84472 13.33697 15.86385 -0.061178 0.008488 0.011973 3.90517 10.74643 15.86385 -0.061178 -0.008488 0.011973 3.90517 5.30917 15.86385 -0.061178 0.008488 0.011973 8.19464 -0.00000 9.06450 -0.007699 -0.000000 -0.018541 18.13419 8.02780 9.06450 -0.007699 -0.000000 -0.018541 11.39981 -0.00000 13.83134 -0.006197 -0.000000 0.022919 1.46026 8.02780 13.83134 -0.006197 -0.000000 0.022919 19.60900 -0.00000 13.25568 -0.004986 -0.000000 0.029881 9.66945 8.02780 13.25568 -0.004986 -0.000000 0.029881 19.79715 -0.00000 9.08096 -0.060335 0.000000 -0.031492 9.85760 8.02780 9.08096 -0.060335 -0.000000 -0.031492 5.25812 3.02739 13.31991 0.023722 0.019199 -0.023017 5.25812 13.02821 13.31991 0.023722 -0.019199 -0.023017 15.19767 11.05519 13.31991 0.023722 0.019199 -0.023017 15.19767 5.00041 13.31991 0.023722 -0.019199 -0.023017 14.13643 2.92783 9.61871 -0.011724 0.005394 -0.003546 14.13643 13.12777 9.61871 -0.011724 -0.005394 -0.003546 4.19688 10.95563 9.61871 -0.011724 0.005394 -0.003546 4.19688 5.09997 9.61871 -0.011724 -0.005394 -0.003546 8.53755 5.47525 8.04425 0.019865 0.009626 -0.023809 8.53755 10.58035 8.04425 0.019865 -0.009626 -0.023809 18.47710 13.50305 8.04425 0.019865 0.009626 -0.023809 18.47710 2.55255 8.04425 0.019865 -0.009626 -0.023809 9.85590 6.20876 16.28749 -0.008350 0.011150 0.013845 9.85590 9.84684 16.28749 -0.008350 -0.011150 0.013845 19.79545 14.23656 16.28749 -0.008350 0.011150 0.013845 19.79545 1.81904 16.28749 -0.008350 -0.011150 0.013845 9.83563 1.98797 12.51090 0.027564 0.006543 -0.007918 9.83563 14.06763 12.51090 0.027564 -0.006543 -0.007918 19.77518 10.01577 12.51090 0.027564 0.006543 -0.007918 19.77518 6.03983 12.51090 0.027564 -0.006543 -0.007918 10.09811 1.84504 9.51456 0.008890 0.025674 0.001088 10.09811 14.21056 9.51456 0.008890 -0.025674 0.001088 0.15856 9.87284 9.51456 0.008890 0.025674 0.001088 0.15856 6.18276 9.51456 0.008890 -0.025674 0.001088 5.86747 2.81064 10.32521 -0.005566 0.022471 -0.015030 5.86747 13.24496 10.32521 -0.005566 -0.022471 -0.015030 15.80702 10.83844 10.32521 -0.005566 0.022471 -0.015030 15.80702 5.21716 10.32521 -0.005566 -0.022471 -0.015030 13.44460 2.68368 12.56669 0.021917 -0.010786 -0.035376 13.44460 13.37192 12.56669 0.021917 0.010786 -0.035376 3.50505 10.71148 12.56669 0.021917 -0.010786 -0.035376 3.50505 5.34412 12.56669 0.021917 0.010786 -0.035376 17.45446 -0.00000 14.80657 -0.005043 -0.000000 0.035297 7.51491 8.02780 14.80657 -0.005043 -0.000000 0.035297 2.17836 -0.00000 7.44983 -0.014300 -0.000000 0.010834 12.11791 8.02780 7.44983 -0.014300 -0.000000 0.010834 19.62287 -0.00000 11.21977 0.007013 -0.000000 -0.011502 9.68332 8.02780 11.21977 0.007013 -0.000000 -0.011502 10.63441 -0.00000 15.71373 -0.032582 -0.000000 -0.006324 0.69486 8.02780 15.71373 -0.032582 -0.000000 -0.006324 14.64266 4.01912 11.62996 -0.004628 0.002561 0.000063 14.64266 12.03648 11.62996 -0.004628 -0.002561 0.000063 4.70311 12.04692 11.62996 -0.004628 0.002561 0.000063 4.70311 4.00868 11.62996 -0.004628 -0.002561 0.000063 9.97833 3.24267 10.96498 -0.025263 -0.005710 -0.014084 9.97833 12.81293 10.96498 -0.025263 0.005710 -0.014084 0.03878 11.27047 10.96498 -0.025263 -0.005710 -0.014084 0.03878 4.78513 10.96498 -0.025263 0.005710 -0.014084 10.68481 4.62541 15.39010 -0.016073 0.010176 -0.027532 10.68481 11.43019 15.39010 -0.016073 -0.010176 -0.027532 0.74526 12.65321 15.39010 -0.016073 0.010176 -0.027532 0.74526 3.40239 15.39010 -0.016073 -0.010176 -0.027532 7.55693 -0.00000 8.31714 -0.006513 -0.000000 0.011949 17.49648 8.02780 8.31714 -0.006513 -0.000000 0.011949 12.37326 -0.00000 13.68568 0.009676 -0.000000 0.015045 2.43371 8.02780 13.68568 0.009676 -0.000000 0.015045 7.60133 -0.00000 9.88149 -0.026241 -0.000000 -0.007542 17.54088 8.02780 9.88149 -0.026241 -0.000000 -0.007542 10.93220 -0.00000 12.97748 -0.026702 0.000000 0.001684 0.99265 8.02780 12.97748 -0.026702 0.000000 0.001684 18.80674 -0.00000 13.85920 0.007386 -0.000000 -0.022784 8.86719 8.02780 13.85920 0.007386 -0.000000 -0.022784 0.75029 -0.00000 8.55139 0.016900 -0.000000 -0.011288 10.68984 8.02780 8.55139 0.016900 -0.000000 -0.011288 0.51141 -0.00000 13.83693 0.000124 -0.000000 -0.015129 10.45096 8.02780 13.83693 0.000124 -0.000000 -0.015129 19.03399 -0.00000 8.47743 0.037891 -0.000000 0.030007 9.09444 8.02780 8.47743 0.037891 -0.000000 0.030007 4.53278 2.70251 13.91762 -0.011870 -0.003901 0.008530 4.53278 13.35309 13.91762 -0.011870 0.003901 0.008530 14.47233 10.73031 13.91762 -0.011870 -0.003901 0.008530 14.47233 5.32529 13.91762 -0.011870 0.003901 0.008530 15.03267 2.63816 9.37084 0.010934 -0.004159 0.009969 15.03267 13.41744 9.37084 0.010934 0.004159 0.009969 5.09312 10.66596 9.37084 0.010934 -0.004159 0.009969 5.09312 5.38964 9.37084 0.010934 0.004159 0.009969 6.14189 2.60837 13.56066 0.023692 -0.026517 -0.008920 6.14189 13.44723 13.56066 0.023692 0.026517 -0.008920 16.08144 10.63617 13.56066 0.023692 -0.026517 -0.008920 16.08144 5.41943 13.56066 0.023692 0.026517 -0.008920 13.59059 2.09993 9.63665 -0.004301 0.010070 0.003784 13.59059 13.95567 9.63665 -0.004301 -0.010070 0.003784 3.65104 10.12773 9.63665 -0.004301 0.010070 0.003784 3.65104 5.92787 9.63665 -0.004301 -0.010070 0.003784 8.27429 4.97085 8.83980 -0.009145 -0.026994 0.032470 8.27429 11.08475 8.83980 -0.009145 0.026994 0.032470 18.21384 12.99865 8.83980 -0.009145 -0.026994 0.032470 18.21384 3.05695 8.83980 -0.009145 0.026994 0.032470 8.94827 6.18461 16.78186 -0.007999 0.001035 -0.003460 8.94827 9.87099 16.78186 -0.007999 -0.001035 -0.003460 18.88782 14.21241 16.78186 -0.007999 0.001035 -0.003460 18.88782 1.84319 16.78186 -0.007999 -0.001035 -0.003460 9.41886 5.79281 8.31555 -0.003862 0.009571 0.002775 9.41886 10.26279 8.31555 -0.003862 -0.009571 0.002775 19.35841 13.82061 8.31555 -0.003862 0.009571 0.002775 19.35841 2.23499 8.31555 -0.003862 -0.009571 0.002775 10.46204 6.72372 16.84314 0.006369 0.008200 -0.008050 10.46204 9.33188 16.84314 0.006369 -0.008200 -0.008050 0.52249 14.75152 16.84314 0.006369 0.008200 -0.008050 0.52249 1.30408 16.84314 0.006369 -0.008200 -0.008050 8.92676 1.97235 12.99537 -0.004594 -0.008375 0.012647 8.92676 14.08325 12.99537 -0.004594 0.008375 0.012647 18.86631 10.00015 12.99537 -0.004594 -0.008375 0.012647 18.86631 6.05545 12.99537 -0.004594 0.008375 0.012647 10.92299 1.30305 9.47842 0.010137 -0.005072 0.010136 10.92299 14.75255 9.47842 0.010137 0.005072 0.010136 0.98344 9.33085 9.47842 0.010137 -0.005072 0.010136 0.98344 6.72475 9.47842 0.010137 0.005072 0.010136 10.47502 2.20208 13.23200 0.016576 -0.000396 0.000794 10.47502 13.85352 13.23200 0.016576 0.000396 0.000794 0.53547 10.22988 13.23200 0.016576 -0.000396 0.000794 0.53547 5.82572 13.23200 0.016576 0.000396 0.000794 9.34829 1.22146 9.28732 -0.013326 -0.007835 0.008166 9.34829 14.83414 9.28732 -0.013326 0.007835 0.008166 19.28784 9.24926 9.28732 -0.013326 -0.007835 0.008166 19.28784 6.80634 9.28732 -0.013326 0.007835 0.008166 5.96895 1.86445 10.63879 0.007453 -0.005127 0.000414 5.96895 14.19115 10.63879 0.007453 0.005127 0.000414 15.90850 9.89225 10.63879 0.007453 -0.005127 0.000414 15.90850 6.16335 10.63879 0.007453 0.005127 0.000414 13.86075 1.84929 12.89651 -0.011066 0.016327 0.013170 13.86075 14.20631 12.89651 -0.011066 -0.016327 0.013170 3.92120 9.87709 12.89651 -0.011066 0.016327 0.013170 3.92120 6.17851 12.89651 -0.011066 -0.016327 0.013170 6.78216 3.19421 10.34940 -0.002511 -0.013748 -0.001750 6.78216 12.86139 10.34940 -0.002511 0.013748 -0.001750 16.72171 11.22201 10.34940 -0.002511 -0.013748 -0.001750 16.72171 4.83359 10.34940 -0.002511 0.013748 -0.001750 12.79565 2.93097 13.29852 0.002780 -0.005848 0.021562 12.79565 13.12463 13.29852 0.002780 0.005848 0.021562 2.85610 10.95877 13.29852 0.002780 -0.005848 0.021562 2.85610 5.09683 13.29852 0.002780 0.005848 0.021562 16.51661 -0.00000 14.51507 0.002664 -0.000000 -0.009352 6.57706 8.02780 14.51507 0.002664 -0.000000 -0.009352 3.19314 -0.00000 7.43424 0.003812 -0.000000 -0.013380 13.13269 8.02780 7.43424 0.003812 -0.000000 -0.013380 17.46157 -0.00000 15.79630 0.018082 -0.000000 -0.035420 7.52202 8.02780 15.79630 0.018082 0.000000 -0.035420 1.90489 -0.00000 6.51673 0.005254 -0.000000 -0.012183 11.84444 8.02780 6.51673 0.005254 -0.000000 -0.012183 ----------------------------------------------------------------------------------- total drift: -0.099674 -0.000000 -0.009990 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5903791097 eV energy without entropy= -1359.5903791097 energy(sigma->0) = -1359.59037911 d Force = 0.3367132E-02[ 0.257E-02, 0.417E-02] d Energy = 0.3480107E-02-0.113E-03 d Force = 0.1315782E+02[ 0.132E+02, 0.131E+02] d Ewald = 0.1315782E+02-0.517E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003480 1 .order -0.003367 -0.004165 -0.002569 (g-gl).g = 0.247E-01 g.g = 0.228E-01 gl.gl = 0.196E-01 g(Force) = 0.228E-01 g(Stress)= 0.000E+00 ortho =-0.411E-03 gamma = 1.25747 trial = 0.18664 opt step = 0.35315 (harmonic = 0.48692) maximal distance =0.00701075 next E = -1359.591605 (d E = -0.00471) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7145388E-03 (-0.1042754E+00) number of electron 1119.9999970 magnetization augmentation part 69.8116616 magnetization free energy = -0.134130520729E+04 energy without entropy= -0.134130520729E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2116572E-02 (-0.2389150E-02) number of electron 1119.9999970 magnetization augmentation part 69.8129836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 0.9501 free energy = -0.134130732387E+04 energy without entropy= -0.134130732387E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1296775E-03 (-0.6467223E-04) number of electron 1119.9999970 magnetization augmentation part 69.8127719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 1.0057 1.7441 free energy = -0.134130719419E+04 energy without entropy= -0.134130719419E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4060245E-04 (-0.4799204E-04) number of electron 1119.9999970 magnetization augmentation part 69.8123135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 2.0529 0.8698 0.8698 free energy = -0.134130715359E+04 energy without entropy= -0.134130715359E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3515685E-05 (-0.7890191E-05) number of electron 1119.9999970 magnetization augmentation part 69.8123135 magnetization free energy = -0.134130715007E+04 energy without entropy= -0.134130715007E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7354 2 -38.7354 3 -39.8905 4 -39.8905 5 -39.1457 6 -39.1457 7 -39.6868 8 -39.6868 9 -38.2242 10 -38.2242 11 -38.2242 12 -38.2242 13 -40.1901 14 -40.1901 15 -40.1901 16 -40.1901 17 -98.0967 18 -98.0967 19 -98.0967 20 -98.0967 21 -99.1117 22 -99.1117 23 -99.1117 24 -99.1117 25 -99.1948 26 -99.1948 27 -99.1948 28 -99.1948 29 -98.0247 30 -98.0247 31 -98.0247 32 -98.0247 33 -95.4064 34 -95.4064 35 -95.4064 36 -95.4064 37 -97.2453 38 -97.2453 39 -97.6848 40 -97.6848 41 -97.3748 42 -97.3748 43 -97.7787 44 -97.7787 45 -96.7478 46 -96.7478 47 -96.7478 48 -96.7478 49 -77.4887 50 -77.4887 51 -77.4887 52 -77.4887 53 -77.7447 54 -77.7447 55 -77.7447 56 -77.7447 57 -77.4099 58 -77.4099 59 -77.4099 60 -77.4099 61 -77.7799 62 -77.7799 63 -77.7799 64 -77.7799 65 -77.7537 66 -77.7537 67 -77.7537 68 -77.7537 69 -79.0833 70 -79.0833 71 -79.0833 72 -79.0833 73 -78.6621 74 -78.6621 75 -78.6621 76 -78.6621 77 -78.2530 78 -78.2530 79 -78.2530 80 -78.2530 81 -78.7139 82 -78.7139 83 -78.7139 84 -78.7139 85 -78.7614 86 -78.7614 87 -78.7614 88 -78.7614 89 -78.8185 90 -78.8185 91 -78.8185 92 -78.8185 93 -77.7951 94 -77.7951 95 -77.7951 96 -77.7951 97 -77.8812 98 -77.8812 99 -77.8812 100 -77.8812 101 -78.8990 102 -78.8990 103 -78.8990 104 -78.8990 105 -78.9674 106 -78.9674 107 -78.9674 108 -78.9674 109 -77.4629 110 -77.4629 111 -77.4629 112 -77.4629 113 -79.5454 114 -79.5454 115 -79.0957 116 -79.0957 117 -78.4965 118 -78.4965 119 -79.4270 120 -79.4270 121 -78.8663 122 -78.8663 123 -78.8663 124 -78.8663 125 -80.0213 126 -80.0213 127 -80.0213 128 -80.0213 129 -78.1965 130 -78.1965 131 -78.1965 132 -78.1965 133 -78.4707 134 -78.4707 135 -78.4707 136 -78.4707 137 -78.7553 138 -78.7553 139 -78.7553 140 -78.7553 141 -79.4772 142 -79.4772 143 -79.4772 144 -79.4772 145 -79.3362 146 -79.3362 147 -79.3362 148 -79.3362 149 -78.8422 150 -78.8422 151 -78.8422 152 -78.8422 153 -78.2941 154 -78.2941 155 -79.6520 156 -79.6520 157 -43.0896 158 -43.0896 159 -42.6004 160 -42.6004 161 -43.2433 162 -43.2433 163 -43.2433 164 -43.2433 165 -43.6506 166 -43.6506 167 -43.6506 168 -43.6506 169 -42.9902 170 -42.9902 171 -42.9902 172 -42.9902 173 -43.1029 174 -43.1029 175 -42.6071 176 -42.6071 177 -42.3941 178 -42.3941 179 -42.8593 180 -42.8593 181 -41.4325 182 -41.4325 183 -42.8759 184 -42.8759 185 -42.4227 186 -42.4227 187 -43.3446 188 -43.3446 189 -42.1975 190 -42.1975 191 -42.1975 192 -42.1975 193 -44.0277 194 -44.0277 195 -44.0277 196 -44.0277 197 -41.8621 198 -41.8621 199 -41.8621 200 -41.8621 201 -43.2974 202 -43.2974 203 -43.2974 204 -43.2974 205 -42.1427 206 -42.1427 207 -42.1427 208 -42.1427 209 -40.7307 210 -40.7307 211 -40.7307 212 -40.7307 213 -42.2867 214 -42.2867 215 -42.2867 216 -42.2867 217 -42.6064 218 -42.6064 219 -42.6064 220 -42.6064 221 -41.3715 222 -41.3715 223 -41.3715 224 -41.3715 225 -43.0145 226 -43.0145 227 -43.0145 228 -43.0145 229 -42.3860 230 -42.3860 231 -42.3860 232 -42.3860 233 -42.6173 234 -42.6173 235 -42.6173 236 -42.6173 237 -42.4633 238 -42.4633 239 -42.4633 240 -42.4633 241 -42.4192 242 -42.4192 243 -42.4192 244 -42.4192 245 -42.8057 246 -42.8057 247 -42.8057 248 -42.8057 249 -41.7521 250 -41.7521 251 -41.7521 252 -41.7521 253 -42.1704 254 -42.1704 255 -42.6035 256 -42.6035 257 -41.6251 258 -41.6251 259 -43.7746 260 -43.7746 E-fermi : -2.2978 XC(G=0): -3.8911 alpha+bet : -3.0760 Fermi energy: -2.2977651390 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9011 2.00000 2 -32.9011 2.00000 3 -32.9008 2.00000 4 -32.9008 2.00000 5 -32.6208 2.00000 6 -32.6208 2.00000 7 -32.3736 2.00000 8 -32.3736 2.00000 9 -31.8783 2.00000 10 -31.8783 2.00000 11 -31.4338 2.00000 12 -31.4338 2.00000 13 -30.9662 2.00000 14 -30.9662 2.00000 15 -30.9661 2.00000 16 -30.9661 2.00000 17 -27.7105 2.00000 18 -27.7100 2.00000 19 -27.7013 2.00000 20 -27.7008 2.00000 21 -27.5141 2.00000 22 -27.5135 2.00000 23 -27.5086 2.00000 24 -27.5080 2.00000 25 -26.5149 2.00000 26 -26.5143 2.00000 27 -26.4993 2.00000 28 -26.4987 2.00000 29 -26.4326 2.00000 30 -26.4320 2.00000 31 -26.4204 2.00000 32 -26.4198 2.00000 33 -24.6818 2.00000 34 -24.6816 2.00000 35 -24.6806 2.00000 36 -24.6804 2.00000 37 -24.3625 2.00000 38 -24.3623 2.00000 39 -24.3133 2.00000 40 -24.3133 2.00000 41 -24.0390 2.00000 42 -24.0375 2.00000 43 -24.0139 2.00000 44 -24.0128 2.00000 45 -23.9965 2.00000 46 -23.9953 2.00000 47 -23.9928 2.00000 48 -23.9921 2.00000 49 -23.8256 2.00000 50 -23.8254 2.00000 51 -23.7947 2.00000 52 -23.7942 2.00000 53 -23.7288 2.00000 54 -23.7249 2.00000 55 -23.7067 2.00000 56 -23.7033 2.00000 57 -23.5493 2.00000 58 -23.5448 2.00000 59 -23.5326 2.00000 60 -23.5248 2.00000 61 -23.4782 2.00000 62 -23.4670 2.00000 63 -23.4440 2.00000 64 -23.4361 2.00000 65 -23.4129 2.00000 66 -23.4128 2.00000 67 -23.4126 2.00000 68 -23.4068 2.00000 69 -23.3852 2.00000 70 -23.3804 2.00000 71 -23.3802 2.00000 72 -23.3716 2.00000 73 -23.3491 2.00000 74 -23.3435 2.00000 75 -23.3418 2.00000 76 -23.3326 2.00000 77 -23.3198 2.00000 78 -23.3179 2.00000 79 -23.3010 2.00000 80 -23.3001 2.00000 81 -23.2844 2.00000 82 -23.2837 2.00000 83 -23.2753 2.00000 84 -23.2709 2.00000 85 -23.1960 2.00000 86 -23.1952 2.00000 87 -23.1376 2.00000 88 -23.1372 2.00000 89 -23.1362 2.00000 90 -23.1358 2.00000 91 -22.9987 2.00000 92 -22.9987 2.00000 93 -22.9722 2.00000 94 -22.9722 2.00000 95 -22.9232 2.00000 96 -22.9231 2.00000 97 -22.9123 2.00000 98 -22.9123 2.00000 99 -22.7856 2.00000 100 -22.7856 2.00000 101 -22.5128 2.00000 102 -22.5115 2.00000 103 -22.4659 2.00000 104 -22.4633 2.00000 105 -22.4568 2.00000 106 -22.4563 2.00000 107 -22.3869 2.00000 108 -22.3858 2.00000 109 -22.2939 2.00000 110 -22.2908 2.00000 111 -22.2831 2.00000 112 -22.2820 2.00000 113 -22.2785 2.00000 114 -22.2763 2.00000 115 -22.2204 2.00000 116 -22.2191 2.00000 117 -22.0458 2.00000 118 -22.0454 2.00000 119 -22.0453 2.00000 120 -22.0448 2.00000 121 -21.9470 2.00000 122 -21.9470 2.00000 123 -21.9466 2.00000 124 -21.9464 2.00000 125 -17.3488 2.00000 126 -17.3488 2.00000 127 -17.2972 2.00000 128 -17.2970 2.00000 129 -17.0344 2.00000 130 -17.0343 2.00000 131 -16.9419 2.00000 132 -16.9419 2.00000 133 -16.4563 2.00000 134 -16.4563 2.00000 135 -16.4558 2.00000 136 -16.4558 2.00000 137 -16.4071 2.00000 138 -16.4071 2.00000 139 -16.4019 2.00000 140 -16.4019 2.00000 141 -16.3919 2.00000 142 -16.3917 2.00000 143 -16.3455 2.00000 144 -16.3455 2.00000 145 -16.2911 2.00000 146 -16.2911 2.00000 147 -16.1615 2.00000 148 -16.1615 2.00000 149 -16.1519 2.00000 150 -16.1519 2.00000 151 -16.1339 2.00000 152 -16.1338 2.00000 153 -16.0695 2.00000 154 -16.0694 2.00000 155 -15.9245 2.00000 156 -15.9245 2.00000 157 -15.8225 2.00000 158 -15.8223 2.00000 159 -15.7828 2.00000 160 -15.7827 2.00000 161 -15.4254 2.00000 162 -15.4254 2.00000 163 -15.3556 2.00000 164 -15.3556 2.00000 165 -15.3111 2.00000 166 -15.3110 2.00000 167 -15.2698 2.00000 168 -15.2694 2.00000 169 -15.1518 2.00000 170 -15.1517 2.00000 171 -15.0086 2.00000 172 -15.0086 2.00000 173 -14.8496 2.00000 174 -14.8492 2.00000 175 -14.7854 2.00000 176 -14.7852 2.00000 177 -14.5667 2.00000 178 -14.5666 2.00000 179 -14.5636 2.00000 180 -14.5629 2.00000 181 -14.5038 2.00000 182 -14.5035 2.00000 183 -14.5022 2.00000 184 -14.5020 2.00000 185 -14.3228 2.00000 186 -14.3224 2.00000 187 -14.2999 2.00000 188 -14.2996 2.00000 189 -13.5963 2.00000 190 -13.5920 2.00000 191 -13.4187 2.00000 192 -13.4064 2.00000 193 -13.3657 2.00000 194 -13.3599 2.00000 195 -13.1766 2.00000 196 -13.1587 2.00000 197 -12.5967 2.00000 198 -12.5846 2.00000 199 -12.4911 2.00000 200 -12.4844 2.00000 201 -12.4211 2.00000 202 -12.4191 2.00000 203 -12.3754 2.00000 204 -12.3742 2.00000 205 -12.3519 2.00000 206 -12.3411 2.00000 207 -12.2364 2.00000 208 -12.2316 2.00000 209 -12.1653 2.00000 210 -12.1566 2.00000 211 -12.1384 2.00000 212 -12.1366 2.00000 213 -12.0121 2.00000 214 -12.0097 2.00000 215 -11.9609 2.00000 216 -11.9561 2.00000 217 -11.8923 2.00000 218 -11.8920 2.00000 219 -11.8746 2.00000 220 -11.8690 2.00000 221 -11.7943 2.00000 222 -11.7886 2.00000 223 -11.5955 2.00000 224 -11.5951 2.00000 225 -11.5556 2.00000 226 -11.5514 2.00000 227 -11.5327 2.00000 228 -11.5199 2.00000 229 -11.2967 2.00000 230 -11.2881 2.00000 231 -11.2787 2.00000 232 -11.2710 2.00000 233 -11.2707 2.00000 234 -11.2488 2.00000 235 -11.1878 2.00000 236 -11.1707 2.00000 237 -11.1602 2.00000 238 -11.1545 2.00000 239 -11.1451 2.00000 240 -11.1292 2.00000 241 -11.1170 2.00000 242 -11.1151 2.00000 243 -11.0858 2.00000 244 -11.0458 2.00000 245 -10.9229 2.00000 246 -10.9165 2.00000 247 -10.8644 2.00000 248 -10.8622 2.00000 249 -10.8349 2.00000 250 -10.8215 2.00000 251 -10.8080 2.00000 252 -10.8064 2.00000 253 -10.7673 2.00000 254 -10.7587 2.00000 255 -10.7193 2.00000 256 -10.7112 2.00000 257 -10.6865 2.00000 258 -10.6662 2.00000 259 -10.6141 2.00000 260 -10.6118 2.00000 261 -10.5933 2.00000 262 -10.5680 2.00000 263 -10.5586 2.00000 264 -10.5556 2.00000 265 -10.5542 2.00000 266 -10.5493 2.00000 267 -10.4458 2.00000 268 -10.4198 2.00000 269 -10.3424 2.00000 270 -10.3418 2.00000 271 -10.1147 2.00000 272 -10.0988 2.00000 273 -10.0490 2.00000 274 -10.0417 2.00000 275 -9.9660 2.00000 276 -9.9660 2.00000 277 -9.9635 2.00000 278 -9.9505 2.00000 279 -9.8501 2.00000 280 -9.8465 2.00000 281 -9.8192 2.00000 282 -9.8161 2.00000 283 -9.5740 2.00000 284 -9.5603 2.00000 285 -9.4902 2.00000 286 -9.4898 2.00000 287 -9.4875 2.00000 288 -9.4776 2.00000 289 -9.4628 2.00000 290 -9.4458 2.00000 291 -9.4236 2.00000 292 -9.4146 2.00000 293 -9.3661 2.00000 294 -9.3633 2.00000 295 -9.3421 2.00000 296 -9.3304 2.00000 297 -9.2913 2.00000 298 -9.2875 2.00000 299 -9.2315 2.00000 300 -9.2225 2.00000 301 -9.2136 2.00000 302 -9.2105 2.00000 303 -9.2009 2.00000 304 -9.1920 2.00000 305 -9.1172 2.00000 306 -9.1115 2.00000 307 -8.9025 2.00000 308 -8.8771 2.00000 309 -8.8559 2.00000 310 -8.8527 2.00000 311 -8.8176 2.00000 312 -8.8110 2.00000 313 -8.7498 2.00000 314 -8.7439 2.00000 315 -8.7237 2.00000 316 -8.6966 2.00000 317 -8.6839 2.00000 318 -8.6545 2.00000 319 -8.6253 2.00000 320 -8.5779 2.00000 321 -8.5674 2.00000 322 -8.5670 2.00000 323 -8.4854 2.00000 324 -8.4840 2.00000 325 -8.4472 2.00000 326 -8.4379 2.00000 327 -8.3858 2.00000 328 -8.3741 2.00000 329 -8.2749 2.00000 330 -8.2605 2.00000 331 -8.2283 2.00000 332 -8.2116 2.00000 333 -8.1785 2.00000 334 -8.1651 2.00000 335 -8.1478 2.00000 336 -8.1191 2.00000 337 -8.0781 2.00000 338 -8.0561 2.00000 339 -7.9763 2.00000 340 -7.8922 2.00000 341 -7.8452 2.00000 342 -7.7961 2.00000 343 -7.7850 2.00000 344 -7.7605 2.00000 345 -7.7360 2.00000 346 -7.7288 2.00000 347 -7.5974 2.00000 348 -7.5750 2.00000 349 -7.5526 2.00000 350 -7.5463 2.00000 351 -7.5155 2.00000 352 -7.5146 2.00000 353 -7.4476 2.00000 354 -7.4386 2.00000 355 -7.3968 2.00000 356 -7.3571 2.00000 357 -7.3480 2.00000 358 -7.3425 2.00000 359 -7.3035 2.00000 360 -7.2932 2.00000 361 -7.2713 2.00000 362 -7.2553 2.00000 363 -7.2031 2.00000 364 -7.1942 2.00000 365 -7.1648 2.00000 366 -7.1632 2.00000 367 -7.1417 2.00000 368 -7.1243 2.00000 369 -7.1231 2.00000 370 -7.1192 2.00000 371 -7.0956 2.00000 372 -7.0586 2.00000 373 -6.9946 2.00000 374 -6.9919 2.00000 375 -6.9904 2.00000 376 -6.9888 2.00000 377 -6.9717 2.00000 378 -6.9172 2.00000 379 -6.9034 2.00000 380 -6.9002 2.00000 381 -6.8952 2.00000 382 -6.8723 2.00000 383 -6.8506 2.00000 384 -6.8486 2.00000 385 -6.8400 2.00000 386 -6.8371 2.00000 387 -6.8154 2.00000 388 -6.7964 2.00000 389 -6.7926 2.00000 390 -6.7721 2.00000 391 -6.7677 2.00000 392 -6.7451 2.00000 393 -6.6419 2.00000 394 -6.6314 2.00000 395 -6.6092 2.00000 396 -6.6059 2.00000 397 -6.6040 2.00000 398 -6.5933 2.00000 399 -6.5820 2.00000 400 -6.5619 2.00000 401 -6.5553 2.00000 402 -6.5451 2.00000 403 -6.4262 2.00000 404 -6.4235 2.00000 405 -6.4129 2.00000 406 -6.4099 2.00000 407 -6.3726 2.00000 408 -6.3652 2.00000 409 -6.3397 2.00000 410 -6.3352 2.00000 411 -6.3304 2.00000 412 -6.2994 2.00000 413 -6.2773 2.00000 414 -6.2710 2.00000 415 -6.2039 2.00000 416 -6.2015 2.00000 417 -6.1792 2.00000 418 -6.1781 2.00000 419 -6.1673 2.00000 420 -6.1672 2.00000 421 -6.1528 2.00000 422 -6.1287 2.00000 423 -6.1179 2.00000 424 -6.0842 2.00000 425 -6.0430 2.00000 426 -6.0305 2.00000 427 -5.9839 2.00000 428 -5.9621 2.00000 429 -5.9615 2.00000 430 -5.9405 2.00000 431 -5.9386 2.00000 432 -5.9313 2.00000 433 -5.9202 2.00000 434 -5.9014 2.00000 435 -5.8626 2.00000 436 -5.8614 2.00000 437 -5.8277 2.00000 438 -5.8271 2.00000 439 -5.8271 2.00000 440 -5.8147 2.00000 441 -5.8101 2.00000 442 -5.7991 2.00000 443 -5.7843 2.00000 444 -5.7833 2.00000 445 -5.7770 2.00000 446 -5.7643 2.00000 447 -5.7435 2.00000 448 -5.7434 2.00000 449 -5.7164 2.00000 450 -5.7141 2.00000 451 -5.6863 2.00000 452 -5.6855 2.00000 453 -5.6540 2.00000 454 -5.6493 2.00000 455 -5.6420 2.00000 456 -5.6384 2.00000 457 -5.5990 2.00000 458 -5.5934 2.00000 459 -5.5658 2.00000 460 -5.5627 2.00000 461 -5.5125 2.00000 462 -5.4986 2.00000 463 -5.4637 2.00000 464 -5.4625 2.00000 465 -5.4445 2.00000 466 -5.4418 2.00000 467 -5.4206 2.00000 468 -5.3838 2.00000 469 -5.3704 2.00000 470 -5.3563 2.00000 471 -5.3543 2.00000 472 -5.3468 2.00000 473 -5.3227 2.00000 474 -5.3206 2.00000 475 -5.3150 2.00000 476 -5.3118 2.00000 477 -5.2577 2.00000 478 -5.2532 2.00000 479 -5.2530 2.00000 480 -5.2489 2.00000 481 -5.2323 2.00000 482 -5.2185 2.00000 483 -5.2020 2.00000 484 -5.1949 2.00000 485 -5.1885 2.00000 486 -5.1745 2.00000 487 -5.1644 2.00000 488 -5.1531 2.00000 489 -5.1372 2.00000 490 -5.1358 2.00000 491 -5.1314 2.00000 492 -5.1239 2.00000 493 -5.1128 2.00000 494 -5.1001 2.00000 495 -5.0873 2.00000 496 -5.0868 2.00000 497 -5.0603 2.00000 498 -5.0512 2.00000 499 -5.0390 2.00000 500 -5.0361 2.00000 501 -5.0230 2.00000 502 -5.0214 2.00000 503 -5.0098 2.00000 504 -4.9942 2.00000 505 -4.9859 2.00000 506 -4.9826 2.00000 507 -4.9480 2.00000 508 -4.9192 2.00000 509 -4.8659 2.00000 510 -4.8603 2.00000 511 -4.8581 2.00000 512 -4.8544 2.00000 513 -4.7976 2.00000 514 -4.7956 2.00000 515 -4.6796 2.00000 516 -4.6783 2.00000 517 -4.6717 2.00000 518 -4.6682 2.00000 519 -4.5008 2.00000 520 -4.5007 2.00000 521 -4.4256 2.00000 522 -4.4238 2.00000 523 -4.4006 2.00000 524 -4.3985 2.00000 525 -4.3163 2.00000 526 -4.3156 2.00000 527 -4.2749 2.00000 528 -4.2645 2.00000 529 -4.2260 2.00000 530 -4.2231 2.00000 531 -4.1953 2.00000 532 -4.1917 2.00000 533 -4.1691 2.00000 534 -4.1608 2.00000 535 -4.1101 2.00000 536 -4.0999 2.00000 537 -4.0264 2.00000 538 -4.0240 2.00000 539 -4.0236 2.00000 540 -4.0190 2.00000 541 -3.9971 2.00000 542 -3.9872 2.00000 543 -3.9776 2.00000 544 -3.9717 2.00000 545 -3.8953 2.00000 546 -3.8920 2.00000 547 -3.7214 2.00000 548 -3.7173 2.00000 549 -3.5474 2.00000 550 -3.5455 2.00000 551 -3.4329 2.00000 552 -3.4326 2.00000 553 -3.3659 2.00000 554 -3.3630 2.00000 555 -3.2508 2.00000 556 -3.2498 2.00000 557 -3.0675 2.00000 558 -3.0666 2.00000 559 -2.5609 2.00000 560 -2.5605 2.00000 561 -0.0671 0.00000 562 0.2804 0.00000 563 0.3928 0.00000 564 0.6685 0.00000 565 0.7253 0.00000 566 0.8306 0.00000 567 0.8787 0.00000 568 1.0849 0.00000 569 1.3145 0.00000 570 1.3952 0.00000 571 1.4127 0.00000 572 1.6188 0.00000 573 1.7294 0.00000 574 1.7633 0.00000 575 1.7633 0.00000 576 1.7790 0.00000 577 1.8946 0.00000 578 1.9031 0.00000 579 1.9130 0.00000 580 2.0181 0.00000 581 2.0317 0.00000 582 2.1221 0.00000 583 2.1494 0.00000 584 2.1891 0.00000 585 2.2347 0.00000 586 2.3396 0.00000 587 2.3620 0.00000 588 2.4247 0.00000 589 2.4397 0.00000 590 2.4483 0.00000 591 2.4658 0.00000 592 2.5522 0.00000 593 2.5555 0.00000 594 2.5790 0.00000 595 2.6371 0.00000 596 2.6434 0.00000 597 2.6756 0.00000 598 2.7329 0.00000 599 2.7530 0.00000 600 2.7546 0.00000 601 2.8122 0.00000 602 2.8317 0.00000 603 2.8365 0.00000 604 2.8851 0.00000 605 2.9263 0.00000 606 2.9313 0.00000 607 2.9523 0.00000 608 2.9616 0.00000 609 2.9757 0.00000 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-0.007683 0.002815 0.026895 12.79650 13.12475 13.29897 -0.007683 -0.002815 0.026895 2.85695 10.95865 13.29897 -0.007683 0.002815 0.026895 2.85695 5.09695 13.29897 -0.007683 -0.002815 0.026895 16.51652 -0.00000 14.51439 0.003210 0.000000 -0.006389 6.57697 8.02780 14.51439 0.003210 0.000000 -0.006389 3.19258 -0.00000 7.43393 0.019480 0.000000 -0.011503 13.13213 8.02780 7.43393 0.019480 0.000000 -0.011503 17.46181 -0.00000 15.79560 0.016261 0.000000 -0.023924 7.52226 8.02780 15.79560 0.016261 -0.000000 -0.023924 1.90494 -0.00000 6.51653 0.003302 -0.000000 -0.013785 11.84449 8.02780 6.51653 0.003302 -0.000000 -0.013785 ----------------------------------------------------------------------------------- total drift: -0.125200 0.000000 -0.009071 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5920536201 eV energy without entropy= -1359.5920536201 energy(sigma->0) = -1359.59205362 d Force = 0.1657612E-02[ 0.102E-02, 0.229E-02] d Energy = 0.1674510E-02-0.169E-04 d Force = 0.1177292E+02[ 0.118E+02, 0.118E+02] d Ewald = 0.1177292E+02-0.481E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9397318E-02 (-0.4163473E+00) number of electron 1119.9999971 magnetization augmentation part 69.8104785 magnetization free energy = -0.134129775627E+04 energy without entropy= -0.134129775627E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8498634E-02 (-0.9586468E-02) number of electron 1119.9999971 magnetization augmentation part 69.8136107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9458 0.9458 free energy = -0.134130625490E+04 energy without entropy= -0.134130625490E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5392059E-03 (-0.2589369E-03) number of electron 1119.9999971 magnetization augmentation part 69.8128631 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 1.0006 1.7493 free energy = -0.134130571570E+04 energy without entropy= -0.134130571570E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1790029E-03 (-0.2004793E-03) number of electron 1119.9999971 magnetization augmentation part 69.8117449 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 2.0379 0.8716 0.8716 free energy = -0.134130553669E+04 energy without entropy= -0.134130553669E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2075655E-04 (-0.3366545E-04) number of electron 1119.9999971 magnetization augmentation part 69.8120084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 2.3291 0.8824 0.9880 0.9880 free energy = -0.134130551594E+04 energy without entropy= -0.134130551594E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1864100E-05 (-0.1535065E-04) number of electron 1119.9999971 magnetization augmentation part 69.8121862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 2.4333 1.0818 1.0818 0.9466 0.9466 free energy = -0.134130551407E+04 energy without entropy= -0.134130551407E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.1445078E-05 (-0.8713329E-06) number of electron 1119.9999971 magnetization augmentation part 69.8121862 magnetization free energy = -0.134130551552E+04 energy without entropy= -0.134130551552E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7359 2 -38.7359 3 -39.8954 4 -39.8954 5 -39.1464 6 -39.1464 7 -39.6872 8 -39.6872 9 -38.2235 10 -38.2235 11 -38.2235 12 -38.2235 13 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17.46230 -0.00000 15.79421 0.012183 0.000000 -0.001495 7.52275 8.02780 15.79421 0.012183 0.000000 -0.001495 1.90505 -0.00000 6.51613 -0.000839 0.000000 -0.016905 11.84460 8.02780 6.51613 -0.000839 0.000000 -0.016905 ----------------------------------------------------------------------------------- total drift: -0.111344 0.000000 0.016730 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5913145299 eV energy without entropy= -1359.5913145299 energy(sigma->0) = -1359.59131453 d Force =-0.7154321E-03[-0.348E-02, 0.205E-02] d Energy =-0.7390902E-03 0.237E-04 d Force = 0.2364087E+02[ 0.237E+02, 0.236E+02] d Ewald = 0.2364089E+02-0.236E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1407474E-02 (-0.1649739E+00) number of electron 1119.9999971 magnetization augmentation part 69.8136338 magnetization free energy = -0.134130410660E+04 energy without entropy= -0.134130410660E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3342910E-02 (-0.3767031E-02) number of electron 1119.9999971 magnetization augmentation part 69.8123760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9466 0.9466 free energy = -0.134130744951E+04 energy without entropy= -0.134130744951E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1960668E-03 (-0.1029110E-03) number of electron 1119.9999971 magnetization augmentation part 69.8121701 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 1.0057 1.7281 free energy = -0.134130725344E+04 energy without entropy= -0.134130725344E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5234443E-04 (-0.7781672E-04) number of electron 1119.9999971 magnetization augmentation part 69.8125899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 2.0246 0.8679 0.8679 free energy = -0.134130720110E+04 energy without entropy= -0.134130720110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5568669E-05 (-0.1259624E-04) number of electron 1119.9999971 magnetization augmentation part 69.8125029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 2.3128 0.8830 0.9882 0.9882 free energy = -0.134130719553E+04 energy without entropy= -0.134130719553E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.9896903E-06 (-0.6100207E-05) number of electron 1119.9999971 magnetization augmentation part 69.8125029 magnetization free energy = -0.134130719652E+04 energy without entropy= -0.134130719652E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7353 2 -38.7353 3 -39.8936 4 -39.8936 5 -39.1460 6 -39.1460 7 -39.6863 8 -39.6863 9 -38.2237 10 -38.2237 11 -38.2237 12 -38.2237 13 -40.1929 14 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0.000000 -0.015388 7.52244 8.02780 15.79509 0.014946 0.000000 -0.015388 1.90498 -0.00000 6.51638 0.001924 0.000000 -0.015032 11.84453 8.02780 6.51638 0.001924 -0.000000 -0.015032 ----------------------------------------------------------------------------------- total drift: -0.135825 0.000000 0.018674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5924318360 eV energy without entropy= -1359.5924318360 energy(sigma->0) = -1359.59243184 d Force = 0.1039438E-02[-0.110E-03, 0.219E-02] d Energy = 0.1117306E-02-0.779E-04 d Force =-0.1489689E+02[-0.149E+02,-0.149E+02] d Ewald =-0.1489689E+02 0.609E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2611526E-03 (-0.7339160E-01) number of electron 1119.9999972 magnetization augmentation part 69.8079264 magnetization free energy = -0.134130745668E+04 energy without entropy= -0.134130745668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1477721E-02 (-0.1676685E-02) number of electron 1119.9999972 magnetization augmentation part 69.8093178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.134130893440E+04 energy without entropy= -0.134130893440E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1076384E-03 (-0.4400104E-04) number of electron 1119.9999972 magnetization augmentation part 69.8090304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 1.0764 1.6906 free energy = -0.134130882676E+04 energy without entropy= -0.134130882676E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3083982E-04 (-0.2745237E-04) number of electron 1119.9999972 magnetization augmentation part 69.8085369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 1.9971 0.9474 0.9474 free energy = -0.134130879592E+04 energy without entropy= -0.134130879592E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1547072E-05 (-0.5490947E-05) number of electron 1119.9999972 magnetization augmentation part 69.8085369 magnetization free energy = -0.134130879438E+04 energy without entropy= -0.134130879438E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7354 2 -38.7354 3 -39.8937 4 -39.8937 5 -39.1460 6 -39.1460 7 -39.6877 8 -39.6877 9 -38.2242 10 -38.2242 11 -38.2242 12 -38.2242 13 -40.1915 14 -40.1915 15 -40.1915 16 -40.1915 17 -98.0993 18 -98.0993 19 -98.0993 20 -98.0993 21 -99.1142 22 -99.1142 23 -99.1142 24 -99.1142 25 -99.1950 26 -99.1950 27 -99.1950 28 -99.1950 29 -98.0226 30 -98.0226 31 -98.0226 32 -98.0226 33 -95.4051 34 -95.4051 35 -95.4051 36 -95.4051 37 -97.2476 38 -97.2476 39 -97.6854 40 -97.6854 41 -97.3776 42 -97.3776 43 -97.7793 44 -97.7793 45 -96.7493 46 -96.7493 47 -96.7493 48 -96.7493 49 -77.4872 50 -77.4872 51 -77.4872 52 -77.4872 53 -77.7372 54 -77.7372 55 -77.7372 56 -77.7372 57 -77.4099 58 -77.4099 59 -77.4099 60 -77.4099 61 -77.7855 62 -77.7855 63 -77.7855 64 -77.7855 65 -77.7534 66 -77.7534 67 -77.7534 68 -77.7534 69 -79.0838 70 -79.0838 71 -79.0838 72 -79.0838 73 -78.6646 74 -78.6646 75 -78.6646 76 -78.6646 77 -78.2567 78 -78.2567 79 -78.2567 80 -78.2567 81 -78.7115 82 -78.7115 83 -78.7115 84 -78.7115 85 -78.7646 86 -78.7646 87 -78.7646 88 -78.7646 89 -78.8194 90 -78.8194 91 -78.8194 92 -78.8194 93 -77.7974 94 -77.7974 95 -77.7974 96 -77.7974 97 -77.8824 98 -77.8824 99 -77.8824 100 -77.8824 101 -78.9008 102 -78.9008 103 -78.9008 104 -78.9008 105 -78.9697 106 -78.9697 107 -78.9697 108 -78.9697 109 -77.4635 110 -77.4635 111 -77.4635 112 -77.4635 113 -79.5477 114 -79.5477 115 -79.0915 116 -79.0915 117 -78.4969 118 -78.4970 119 -79.4324 120 -79.4324 121 -78.8635 122 -78.8635 123 -78.8635 124 -78.8635 125 -80.0217 126 -80.0217 127 -80.0217 128 -80.0217 129 -78.1960 130 -78.1960 131 -78.1960 132 -78.1960 133 -78.4676 134 -78.4676 135 -78.4676 136 -78.4676 137 -78.7531 138 -78.7531 139 -78.7531 140 -78.7531 141 -79.4795 142 -79.4795 143 -79.4795 144 -79.4795 145 -79.3375 146 -79.3375 147 -79.3375 148 -79.3375 149 -78.8466 150 -78.8466 151 -78.8466 152 -78.8466 153 -78.2938 154 -78.2938 155 -79.6544 156 -79.6544 157 -43.0947 158 -43.0947 159 -42.5939 160 -42.5939 161 -43.2448 162 -43.2448 163 -43.2448 164 -43.2448 165 -43.6506 166 -43.6506 167 -43.6506 168 -43.6506 169 -42.9922 170 -42.9922 171 -42.9922 172 -42.9922 173 -43.1088 174 -43.1088 175 -42.6010 176 -42.6010 177 -42.3947 178 -42.3947 179 -42.8511 180 -42.8511 181 -41.4358 182 -41.4358 183 -42.8770 184 -42.8770 185 -42.4249 186 -42.4249 187 -43.3623 188 -43.3623 189 -42.1903 190 -42.1903 191 -42.1903 192 -42.1903 193 -44.0253 194 -44.0253 195 -44.0253 196 -44.0253 197 -41.8547 198 -41.8547 199 -41.8547 200 -41.8547 201 -43.2987 202 -43.2987 203 -43.2987 204 -43.2987 205 -42.1331 206 -42.1331 207 -42.1331 208 -42.1331 209 -40.7277 210 -40.7277 211 -40.7277 212 -40.7277 213 -42.2887 214 -42.2887 215 -42.2887 216 -42.2887 217 -42.6034 218 -42.6034 219 -42.6034 220 -42.6034 221 -41.3666 222 -41.3666 223 -41.3666 224 -41.3666 225 -43.0151 226 -43.0151 227 -43.0151 228 -43.0151 229 -42.3821 230 -42.3821 231 -42.3821 232 -42.3821 233 -42.6175 234 -42.6175 235 -42.6175 236 -42.6175 237 -42.4607 238 -42.4607 239 -42.4607 240 -42.4607 241 -42.4266 242 -42.4266 243 -42.4266 244 -42.4266 245 -42.8088 246 -42.8088 247 -42.8088 248 -42.8088 249 -41.7521 250 -41.7521 251 -41.7521 252 -41.7521 253 -42.1702 254 -42.1702 255 -42.6041 256 -42.6041 257 -41.6328 258 -41.6328 259 -43.7759 260 -43.7759 E-fermi : -2.3028 XC(G=0): -3.9023 alpha+bet : -3.0760 Fermi energy: -2.3027809494 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9025 2.00000 2 -32.9025 2.00000 3 -32.9021 2.00000 4 -32.9021 2.00000 5 -32.6240 2.00000 6 -32.6240 2.00000 7 -32.3744 2.00000 8 -32.3744 2.00000 9 -31.8787 2.00000 10 -31.8787 2.00000 11 -31.4337 2.00000 12 -31.4337 2.00000 13 -30.9661 2.00000 14 -30.9661 2.00000 15 -30.9660 2.00000 16 -30.9660 2.00000 17 -27.7154 2.00000 18 -27.7149 2.00000 19 -27.7062 2.00000 20 -27.7057 2.00000 21 -27.5150 2.00000 22 -27.5144 2.00000 23 -27.5095 2.00000 24 -27.5089 2.00000 25 -26.5091 2.00000 26 -26.5084 2.00000 27 -26.4933 2.00000 28 -26.4927 2.00000 29 -26.4309 2.00000 30 -26.4302 2.00000 31 -26.4188 2.00000 32 -26.4182 2.00000 33 -24.6814 2.00000 34 -24.6812 2.00000 35 -24.6802 2.00000 36 -24.6800 2.00000 37 -24.3640 2.00000 38 -24.3638 2.00000 39 -24.3175 2.00000 40 -24.3174 2.00000 41 -24.0399 2.00000 42 -24.0384 2.00000 43 -24.0194 2.00000 44 -24.0185 2.00000 45 -23.9981 2.00000 46 -23.9972 2.00000 47 -23.9939 2.00000 48 -23.9931 2.00000 49 -23.8228 2.00000 50 -23.8224 2.00000 51 -23.7944 2.00000 52 -23.7941 2.00000 53 -23.7338 2.00000 54 -23.7299 2.00000 55 -23.7125 2.00000 56 -23.7091 2.00000 57 -23.5519 2.00000 58 -23.5474 2.00000 59 -23.5348 2.00000 60 -23.5274 2.00000 61 -23.4814 2.00000 62 -23.4700 2.00000 63 -23.4467 2.00000 64 -23.4386 2.00000 65 -23.4136 2.00000 66 -23.4135 2.00000 67 -23.4090 2.00000 68 -23.4053 2.00000 69 -23.3816 2.00000 70 -23.3812 2.00000 71 -23.3772 2.00000 72 -23.3703 2.00000 73 -23.3460 2.00000 74 -23.3444 2.00000 75 -23.3383 2.00000 76 -23.3342 2.00000 77 -23.3162 2.00000 78 -23.3145 2.00000 79 -23.3039 2.00000 80 -23.3030 2.00000 81 -23.2848 2.00000 82 -23.2839 2.00000 83 -23.2749 2.00000 84 -23.2705 2.00000 85 -23.1968 2.00000 86 -23.1960 2.00000 87 -23.1372 2.00000 88 -23.1368 2.00000 89 -23.1358 2.00000 90 -23.1354 2.00000 91 -22.9950 2.00000 92 -22.9950 2.00000 93 -22.9683 2.00000 94 -22.9683 2.00000 95 -22.9197 2.00000 96 -22.9197 2.00000 97 -22.9088 2.00000 98 -22.9088 2.00000 99 -22.7873 2.00000 100 -22.7873 2.00000 101 -22.5082 2.00000 102 -22.5068 2.00000 103 -22.4643 2.00000 104 -22.4616 2.00000 105 -22.4542 2.00000 106 -22.4537 2.00000 107 -22.3850 2.00000 108 -22.3840 2.00000 109 -22.2903 2.00000 110 -22.2870 2.00000 111 -22.2789 2.00000 112 -22.2777 2.00000 113 -22.2769 2.00000 114 -22.2744 2.00000 115 -22.2172 2.00000 116 -22.2159 2.00000 117 -22.0438 2.00000 118 -22.0434 2.00000 119 -22.0434 2.00000 120 -22.0429 2.00000 121 -21.9484 2.00000 122 -21.9483 2.00000 123 -21.9479 2.00000 124 -21.9478 2.00000 125 -17.3492 2.00000 126 -17.3492 2.00000 127 -17.2979 2.00000 128 -17.2977 2.00000 129 -17.0369 2.00000 130 -17.0368 2.00000 131 -16.9441 2.00000 132 -16.9440 2.00000 133 -16.4577 2.00000 134 -16.4577 2.00000 135 -16.4572 2.00000 136 -16.4572 2.00000 137 -16.4085 2.00000 138 -16.4085 2.00000 139 -16.4034 2.00000 140 -16.4034 2.00000 141 -16.3930 2.00000 142 -16.3928 2.00000 143 -16.3468 2.00000 144 -16.3468 2.00000 145 -16.2924 2.00000 146 -16.2923 2.00000 147 -16.1631 2.00000 148 -16.1630 2.00000 149 -16.1550 2.00000 150 -16.1550 2.00000 151 -16.1369 2.00000 152 -16.1368 2.00000 153 -16.0725 2.00000 154 -16.0724 2.00000 155 -15.9252 2.00000 156 -15.9252 2.00000 157 -15.8235 2.00000 158 -15.8234 2.00000 159 -15.7835 2.00000 160 -15.7834 2.00000 161 -15.4261 2.00000 162 -15.4260 2.00000 163 -15.3561 2.00000 164 -15.3561 2.00000 165 -15.3117 2.00000 166 -15.3115 2.00000 167 -15.2692 2.00000 168 -15.2688 2.00000 169 -15.1511 2.00000 170 -15.1510 2.00000 171 -15.0085 2.00000 172 -15.0085 2.00000 173 -14.8496 2.00000 174 -14.8492 2.00000 175 -14.7853 2.00000 176 -14.7851 2.00000 177 -14.5664 2.00000 178 -14.5663 2.00000 179 -14.5633 2.00000 180 -14.5627 2.00000 181 -14.5038 2.00000 182 -14.5035 2.00000 183 -14.5022 2.00000 184 -14.5020 2.00000 185 -14.3226 2.00000 186 -14.3221 2.00000 187 -14.2996 2.00000 188 -14.2993 2.00000 189 -13.5977 2.00000 190 -13.5935 2.00000 191 -13.4192 2.00000 192 -13.4071 2.00000 193 -13.3677 2.00000 194 -13.3622 2.00000 195 -13.1761 2.00000 196 -13.1585 2.00000 197 -12.5995 2.00000 198 -12.5876 2.00000 199 -12.4916 2.00000 200 -12.4849 2.00000 201 -12.4216 2.00000 202 -12.4197 2.00000 203 -12.3786 2.00000 204 -12.3774 2.00000 205 -12.3497 2.00000 206 -12.3393 2.00000 207 -12.2425 2.00000 208 -12.2384 2.00000 209 -12.1642 2.00000 210 -12.1564 2.00000 211 -12.1369 2.00000 212 -12.1352 2.00000 213 -12.0119 2.00000 214 -12.0094 2.00000 215 -11.9589 2.00000 216 -11.9539 2.00000 217 -11.8898 2.00000 218 -11.8894 2.00000 219 -11.8715 2.00000 220 -11.8660 2.00000 221 -11.7914 2.00000 222 -11.7855 2.00000 223 -11.5947 2.00000 224 -11.5942 2.00000 225 -11.5522 2.00000 226 -11.5477 2.00000 227 -11.5292 2.00000 228 -11.5163 2.00000 229 -11.2987 2.00000 230 -11.2886 2.00000 231 -11.2771 2.00000 232 -11.2690 2.00000 233 -11.2680 2.00000 234 -11.2470 2.00000 235 -11.1884 2.00000 236 -11.1694 2.00000 237 -11.1588 2.00000 238 -11.1581 2.00000 239 -11.1483 2.00000 240 -11.1274 2.00000 241 -11.1167 2.00000 242 -11.1144 2.00000 243 -11.0876 2.00000 244 -11.0459 2.00000 245 -10.9274 2.00000 246 -10.9207 2.00000 247 -10.8658 2.00000 248 -10.8630 2.00000 249 -10.8360 2.00000 250 -10.8224 2.00000 251 -10.8088 2.00000 252 -10.8071 2.00000 253 -10.7699 2.00000 254 -10.7614 2.00000 255 -10.7200 2.00000 256 -10.7118 2.00000 257 -10.6873 2.00000 258 -10.6666 2.00000 259 -10.6134 2.00000 260 -10.6112 2.00000 261 -10.5940 2.00000 262 -10.5692 2.00000 263 -10.5599 2.00000 264 -10.5570 2.00000 265 -10.5552 2.00000 266 -10.5502 2.00000 267 -10.4471 2.00000 268 -10.4208 2.00000 269 -10.3419 2.00000 270 -10.3412 2.00000 271 -10.1160 2.00000 272 -10.1001 2.00000 273 -10.0500 2.00000 274 -10.0427 2.00000 275 -9.9656 2.00000 276 -9.9656 2.00000 277 -9.9631 2.00000 278 -9.9501 2.00000 279 -9.8534 2.00000 280 -9.8498 2.00000 281 -9.8194 2.00000 282 -9.8163 2.00000 283 -9.5740 2.00000 284 -9.5607 2.00000 285 -9.4917 2.00000 286 -9.4891 2.00000 287 -9.4883 2.00000 288 -9.4760 2.00000 289 -9.4648 2.00000 290 -9.4462 2.00000 291 -9.4238 2.00000 292 -9.4159 2.00000 293 -9.3678 2.00000 294 -9.3650 2.00000 295 -9.3410 2.00000 296 -9.3295 2.00000 297 -9.2910 2.00000 298 -9.2866 2.00000 299 -9.2362 2.00000 300 -9.2282 2.00000 301 -9.2151 2.00000 302 -9.2122 2.00000 303 -9.2012 2.00000 304 -9.1937 2.00000 305 -9.1173 2.00000 306 -9.1114 2.00000 307 -8.9026 2.00000 308 -8.8763 2.00000 309 -8.8579 2.00000 310 -8.8551 2.00000 311 -8.8167 2.00000 312 -8.8079 2.00000 313 -8.7519 2.00000 314 -8.7468 2.00000 315 -8.7208 2.00000 316 -8.6945 2.00000 317 -8.6843 2.00000 318 -8.6555 2.00000 319 -8.6259 2.00000 320 -8.5768 2.00000 321 -8.5681 2.00000 322 -8.5679 2.00000 323 -8.4878 2.00000 324 -8.4859 2.00000 325 -8.4461 2.00000 326 -8.4371 2.00000 327 -8.3895 2.00000 328 -8.3766 2.00000 329 -8.2718 2.00000 330 -8.2560 2.00000 331 -8.2269 2.00000 332 -8.2119 2.00000 333 -8.1764 2.00000 334 -8.1598 2.00000 335 -8.1462 2.00000 336 -8.1207 2.00000 337 -8.0810 2.00000 338 -8.0592 2.00000 339 -7.9775 2.00000 340 -7.8937 2.00000 341 -7.8474 2.00000 342 -7.7976 2.00000 343 -7.7862 2.00000 344 -7.7620 2.00000 345 -7.7376 2.00000 346 -7.7300 2.00000 347 -7.5986 2.00000 348 -7.5768 2.00000 349 -7.5545 2.00000 350 -7.5480 2.00000 351 -7.5171 2.00000 352 -7.5161 2.00000 353 -7.4492 2.00000 354 -7.4405 2.00000 355 -7.3982 2.00000 356 -7.3581 2.00000 357 -7.3500 2.00000 358 -7.3448 2.00000 359 -7.3059 2.00000 360 -7.2946 2.00000 361 -7.2724 2.00000 362 -7.2563 2.00000 363 -7.2037 2.00000 364 -7.1946 2.00000 365 -7.1667 2.00000 366 -7.1654 2.00000 367 -7.1418 2.00000 368 -7.1245 2.00000 369 -7.1229 2.00000 370 -7.1189 2.00000 371 -7.0954 2.00000 372 -7.0595 2.00000 373 -6.9962 2.00000 374 -6.9933 2.00000 375 -6.9906 2.00000 376 -6.9880 2.00000 377 -6.9726 2.00000 378 -6.9173 2.00000 379 -6.9053 2.00000 380 -6.8996 2.00000 381 -6.8942 2.00000 382 -6.8727 2.00000 383 -6.8515 2.00000 384 -6.8482 2.00000 385 -6.8407 2.00000 386 -6.8369 2.00000 387 -6.8145 2.00000 388 -6.7970 2.00000 389 -6.7925 2.00000 390 -6.7732 2.00000 391 -6.7676 2.00000 392 -6.7455 2.00000 393 -6.6438 2.00000 394 -6.6335 2.00000 395 -6.6097 2.00000 396 -6.6078 2.00000 397 -6.6057 2.00000 398 -6.5940 2.00000 399 -6.5829 2.00000 400 -6.5624 2.00000 401 -6.5555 2.00000 402 -6.5454 2.00000 403 -6.4261 2.00000 404 -6.4228 2.00000 405 -6.4126 2.00000 406 -6.4092 2.00000 407 -6.3726 2.00000 408 -6.3653 2.00000 409 -6.3400 2.00000 410 -6.3361 2.00000 411 -6.3286 2.00000 412 -6.2982 2.00000 413 -6.2779 2.00000 414 -6.2719 2.00000 415 -6.2052 2.00000 416 -6.2004 2.00000 417 -6.1812 2.00000 418 -6.1778 2.00000 419 -6.1691 2.00000 420 -6.1656 2.00000 421 -6.1518 2.00000 422 -6.1252 2.00000 423 -6.1179 2.00000 424 -6.0819 2.00000 425 -6.0422 2.00000 426 -6.0303 2.00000 427 -5.9824 2.00000 428 -5.9607 2.00000 429 -5.9606 2.00000 430 -5.9396 2.00000 431 -5.9383 2.00000 432 -5.9302 2.00000 433 -5.9183 2.00000 434 -5.8991 2.00000 435 -5.8621 2.00000 436 -5.8599 2.00000 437 -5.8276 2.00000 438 -5.8271 2.00000 439 -5.8263 2.00000 440 -5.8133 2.00000 441 -5.8096 2.00000 442 -5.7988 2.00000 443 -5.7834 2.00000 444 -5.7823 2.00000 445 -5.7754 2.00000 446 -5.7636 2.00000 447 -5.7446 2.00000 448 -5.7443 2.00000 449 -5.7158 2.00000 450 -5.7133 2.00000 451 -5.6881 2.00000 452 -5.6869 2.00000 453 -5.6552 2.00000 454 -5.6505 2.00000 455 -5.6435 2.00000 456 -5.6397 2.00000 457 -5.5989 2.00000 458 -5.5919 2.00000 459 -5.5640 2.00000 460 -5.5622 2.00000 461 -5.5140 2.00000 462 -5.5001 2.00000 463 -5.4630 2.00000 464 -5.4615 2.00000 465 -5.4424 2.00000 466 -5.4416 2.00000 467 -5.4210 2.00000 468 -5.3838 2.00000 469 -5.3715 2.00000 470 -5.3568 2.00000 471 -5.3547 2.00000 472 -5.3472 2.00000 473 -5.3237 2.00000 474 -5.3210 2.00000 475 -5.3146 2.00000 476 -5.3127 2.00000 477 -5.2560 2.00000 478 -5.2555 2.00000 479 -5.2552 2.00000 480 -5.2477 2.00000 481 -5.2337 2.00000 482 -5.2200 2.00000 483 -5.2021 2.00000 484 -5.1947 2.00000 485 -5.1900 2.00000 486 -5.1760 2.00000 487 -5.1655 2.00000 488 -5.1543 2.00000 489 -5.1391 2.00000 490 -5.1378 2.00000 491 -5.1338 2.00000 492 -5.1262 2.00000 493 -5.1144 2.00000 494 -5.1010 2.00000 495 -5.0885 2.00000 496 -5.0883 2.00000 497 -5.0620 2.00000 498 -5.0531 2.00000 499 -5.0401 2.00000 500 -5.0378 2.00000 501 -5.0253 2.00000 502 -5.0237 2.00000 503 -5.0111 2.00000 504 -4.9958 2.00000 505 -4.9875 2.00000 506 -4.9843 2.00000 507 -4.9494 2.00000 508 -4.9205 2.00000 509 -4.8668 2.00000 510 -4.8615 2.00000 511 -4.8592 2.00000 512 -4.8554 2.00000 513 -4.7991 2.00000 514 -4.7971 2.00000 515 -4.6818 2.00000 516 -4.6808 2.00000 517 -4.6730 2.00000 518 -4.6691 2.00000 519 -4.5004 2.00000 520 -4.5002 2.00000 521 -4.4245 2.00000 522 -4.4227 2.00000 523 -4.4018 2.00000 524 -4.3996 2.00000 525 -4.3163 2.00000 526 -4.3155 2.00000 527 -4.2753 2.00000 528 -4.2647 2.00000 529 -4.2264 2.00000 530 -4.2234 2.00000 531 -4.1970 2.00000 532 -4.1920 2.00000 533 -4.1707 2.00000 534 -4.1612 2.00000 535 -4.1125 2.00000 536 -4.1023 2.00000 537 -4.0276 2.00000 538 -4.0253 2.00000 539 -4.0247 2.00000 540 -4.0200 2.00000 541 -3.9979 2.00000 542 -3.9881 2.00000 543 -3.9788 2.00000 544 -3.9725 2.00000 545 -3.8939 2.00000 546 -3.8905 2.00000 547 -3.7187 2.00000 548 -3.7145 2.00000 549 -3.5467 2.00000 550 -3.5449 2.00000 551 -3.4317 2.00000 552 -3.4314 2.00000 553 -3.3647 2.00000 554 -3.3618 2.00000 555 -3.2500 2.00000 556 -3.2489 2.00000 557 -3.0664 2.00000 558 -3.0655 2.00000 559 -2.5590 2.00000 560 -2.5586 2.00000 561 -0.0686 0.00000 562 0.2790 0.00000 563 0.3913 0.00000 564 0.6666 0.00000 565 0.7237 0.00000 566 0.8281 0.00000 567 0.8771 0.00000 568 1.0839 0.00000 569 1.3133 0.00000 570 1.3952 0.00000 571 1.4105 0.00000 572 1.6150 0.00000 573 1.7258 0.00000 574 1.7591 0.00000 575 1.7615 0.00000 576 1.7776 0.00000 577 1.8915 0.00000 578 1.9009 0.00000 579 1.9094 0.00000 580 2.0143 0.00000 581 2.0276 0.00000 582 2.1208 0.00000 583 2.1464 0.00000 584 2.1859 0.00000 585 2.2260 0.00000 586 2.3381 0.00000 587 2.3601 0.00000 588 2.4228 0.00000 589 2.4335 0.00000 590 2.4445 0.00000 591 2.4640 0.00000 592 2.5488 0.00000 593 2.5533 0.00000 594 2.5755 0.00000 595 2.6245 0.00000 596 2.6415 0.00000 597 2.6753 0.00000 598 2.7303 0.00000 599 2.7318 0.00000 600 2.7547 0.00000 601 2.8010 0.00000 602 2.8321 0.00000 603 2.8338 0.00000 604 2.8767 0.00000 605 2.9080 0.00000 606 2.9292 0.00000 607 2.9504 0.00000 608 2.9555 0.00000 609 2.9714 0.00000 610 2.9895 0.00000 611 3.0062 0.00000 612 3.0104 0.00000 613 3.0391 0.00000 614 3.0736 0.00000 615 3.0799 0.00000 616 3.0897 0.00000 617 3.1390 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17.53806 8.02780 9.87799 -0.018013 -0.000000 -0.001262 10.93226 -0.00000 12.98116 -0.009556 0.000000 0.010882 0.99271 8.02780 12.98116 -0.009556 0.000000 0.010882 18.80618 -0.00000 13.85730 0.016124 -0.000000 -0.009424 8.86663 8.02780 13.85730 0.016124 -0.000000 -0.009424 0.75005 -0.00000 8.54984 -0.023661 -0.000000 0.012721 10.68960 8.02780 8.54984 -0.023661 -0.000000 0.012721 0.51258 -0.00000 13.83575 -0.008156 -0.000000 -0.005281 10.45213 8.02780 13.83575 -0.008156 -0.000000 -0.005281 19.03377 -0.00000 8.47551 -0.008326 0.000000 -0.003706 9.09422 8.02780 8.47551 -0.008326 0.000000 -0.003706 4.53432 2.70184 13.91670 0.008508 -0.000265 -0.003074 4.53432 13.35376 13.91670 0.008508 0.000265 -0.003074 14.47387 10.72964 13.91670 0.008508 -0.000265 -0.003074 14.47387 5.32596 13.91670 0.008508 0.000265 -0.003074 15.03199 2.63820 9.37276 -0.005997 0.000166 0.014379 15.03199 13.41740 9.37276 -0.005997 -0.000166 0.014379 5.09244 10.66600 9.37276 -0.005997 0.000166 0.014379 5.09244 5.38960 9.37276 -0.005997 -0.000166 0.014379 6.14473 2.60626 13.55964 0.012175 -0.022496 -0.010161 6.14473 13.44934 13.55964 0.012175 0.022496 -0.010161 16.08428 10.63406 13.55964 0.012175 -0.022496 -0.010161 16.08428 5.42154 13.55964 0.012175 0.022496 -0.010161 13.58859 2.10103 9.63593 -0.000643 0.011707 0.004539 13.58859 13.95457 9.63593 -0.000643 -0.011707 0.004539 3.64904 10.12883 9.63593 -0.000643 0.011707 0.004539 3.64904 5.92677 9.63593 -0.000643 -0.011707 0.004539 8.27535 4.96828 8.83863 0.006723 -0.005595 0.003033 8.27535 11.08732 8.83863 0.006723 0.005595 0.003033 18.21490 12.99608 8.83863 0.006723 -0.005595 0.003033 18.21490 3.05952 8.83863 0.006723 0.005595 0.003033 8.94721 6.18400 16.77918 -0.000340 0.009588 0.004136 8.94721 9.87160 16.77918 -0.000340 -0.009588 0.004136 18.88676 14.21180 16.77918 -0.000340 0.009588 0.004136 18.88676 1.84380 16.77918 -0.000340 -0.009588 0.004136 9.41927 5.79461 8.31679 0.004240 0.009581 0.010030 9.41927 10.26099 8.31679 0.004240 -0.009581 0.010030 19.35882 13.82241 8.31679 0.004240 0.009581 0.010030 19.35882 2.23319 8.31679 0.004240 -0.009581 0.010030 10.46203 6.72424 16.84121 -0.001565 0.006726 -0.004770 10.46203 9.33136 16.84121 -0.001565 -0.006726 -0.004770 0.52248 14.75204 16.84121 -0.001565 0.006726 -0.004770 0.52248 1.30356 16.84121 -0.001565 -0.006726 -0.004770 8.92941 1.97060 12.99682 0.009801 -0.007050 0.007089 8.92941 14.08500 12.99682 0.009801 0.007050 0.007089 18.86896 9.99840 12.99682 0.009801 -0.007050 0.007089 18.86896 6.05720 12.99682 0.009801 0.007050 0.007089 10.92174 1.30146 9.47832 0.007601 0.005810 0.014601 10.92174 14.75414 9.47832 0.007601 -0.005810 0.014601 0.98219 9.32926 9.47832 0.007601 0.005810 0.014601 0.98219 6.72634 9.47832 0.007601 -0.005810 0.014601 10.47846 2.20206 13.23470 0.009968 0.000814 -0.004176 10.47846 13.85354 13.23470 0.009968 -0.000814 -0.004176 0.53891 10.22986 13.23470 0.009968 0.000814 -0.004176 0.53891 5.82574 13.23470 0.009968 -0.000814 -0.004176 9.34744 1.22236 9.28691 -0.008157 0.000318 0.011015 9.34744 14.83324 9.28691 -0.008157 -0.000318 0.011015 19.28699 9.25016 9.28691 -0.008157 0.000318 0.011015 19.28699 6.80544 9.28691 -0.008157 -0.000318 0.011015 5.97073 1.86409 10.63771 -0.003502 0.006321 -0.003390 5.97073 14.19151 10.63771 -0.003502 -0.006321 -0.003390 15.91028 9.89189 10.63771 -0.003502 0.006321 -0.003390 15.91028 6.16371 10.63771 -0.003502 -0.006321 -0.003390 13.86052 1.85092 12.89809 0.009819 -0.007452 0.007025 13.86052 14.20468 12.89809 0.009819 0.007452 0.007025 3.92097 9.87872 12.89809 0.009819 -0.007452 0.007025 3.92097 6.17688 12.89809 0.009819 0.007452 0.007025 6.78342 3.19286 10.34884 0.000924 -0.000408 -0.003347 6.78342 12.86274 10.34884 0.000924 0.000408 -0.003347 16.72297 11.22066 10.34884 0.000924 -0.000408 -0.003347 16.72297 4.83494 10.34884 0.000924 0.000408 -0.003347 12.79760 2.93077 13.30002 -0.002374 0.007853 0.011799 12.79760 13.12483 13.30002 -0.002374 -0.007853 0.011799 2.85805 10.95857 13.30002 -0.002374 0.007853 0.011799 2.85805 5.09703 13.30002 -0.002374 -0.007853 0.011799 16.51644 -0.00000 14.51331 0.003087 -0.000000 -0.000273 6.57689 8.02780 14.51331 0.003087 -0.000000 -0.000273 3.19210 -0.00000 7.43334 0.016053 -0.000000 -0.006242 13.13165 8.02780 7.43334 0.016053 -0.000000 -0.006242 17.46236 -0.00000 15.79437 0.011684 0.000000 0.004125 7.52281 8.02780 15.79437 0.011684 -0.000000 0.004125 1.90505 -0.00000 6.51605 -0.000136 -0.000000 -0.009721 11.84460 8.02780 6.51605 -0.000136 -0.000000 -0.009721 ----------------------------------------------------------------------------------- total drift: -0.129102 0.000000 0.033129 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5946103243 eV energy without entropy= -1359.5946103243 energy(sigma->0) = -1359.59461032 d Force = 0.2237579E-02[ 0.150E-02, 0.297E-02] d Energy = 0.2178488E-02 0.591E-04 d Force = 0.1379121E+02[ 0.138E+02, 0.138E+02] d Ewald = 0.1379121E+02-0.192E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002178 1 .order -0.002238 -0.002974 -0.001501 (g-gl).g = 0.120E-01 g.g = 0.119E-01 gl.gl = 0.228E-01 g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.526E-03 gamma = 0.52520 trial = 0.24462 opt step = 0.49397 (harmonic = 0.49397) maximal distance =0.00521416 next E = -1359.595435 (d E = -0.00300) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1241336E-02 (-0.7626460E-01) number of electron 1119.9999973 magnetization augmentation part 69.8041609 magnetization free energy = -0.134130755459E+04 energy without entropy= -0.134130755459E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1552586E-02 (-0.1753172E-02) number of electron 1119.9999973 magnetization augmentation part 69.8056462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 0.9897 free energy = -0.134130910717E+04 energy without entropy= -0.134130910717E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1072814E-03 (-0.4514497E-04) number of electron 1119.9999973 magnetization augmentation part 69.8053271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 1.0613 1.7403 free energy = -0.134130899989E+04 energy without entropy= -0.134130899989E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2880444E-04 (-0.2781959E-04) number of electron 1119.9999973 magnetization augmentation part 69.8048201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.0304 0.9494 0.9494 free energy = -0.134130897109E+04 energy without entropy= -0.134130897109E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1184744E-05 (-0.5681707E-05) number of electron 1119.9999973 magnetization augmentation part 69.8048201 magnetization free energy = -0.134130896990E+04 energy without entropy= -0.134130896990E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7355 2 -38.7355 3 -39.8941 4 -39.8941 5 -39.1463 6 -39.1463 7 -39.6901 8 -39.6901 9 -38.2251 10 -38.2251 11 -38.2251 12 -38.2251 13 -40.1897 14 -40.1897 15 -40.1897 16 -40.1897 17 -98.1054 18 -98.1054 19 -98.1054 20 -98.1054 21 -99.1155 22 -99.1155 23 -99.1155 24 -99.1155 25 -99.1942 26 -99.1942 27 -99.1942 28 -99.1942 29 -98.0239 30 -98.0239 31 -98.0239 32 -98.0239 33 -95.4052 34 -95.4052 35 -95.4052 36 -95.4052 37 -97.2476 38 -97.2476 39 -97.6861 40 -97.6861 41 -97.3805 42 -97.3805 43 -97.7779 44 -97.7779 45 -96.7528 46 -96.7528 47 -96.7528 48 -96.7528 49 -77.4909 50 -77.4909 51 -77.4909 52 -77.4909 53 -77.7368 54 -77.7368 55 -77.7368 56 -77.7368 57 -77.4115 58 -77.4115 59 -77.4115 60 -77.4115 61 -77.7923 62 -77.7923 63 -77.7923 64 -77.7923 65 -77.7582 66 -77.7582 67 -77.7582 68 -77.7582 69 -79.0813 70 -79.0813 71 -79.0813 72 -79.0813 73 -78.6706 74 -78.6706 75 -78.6706 76 -78.6706 77 -78.2638 78 -78.2638 79 -78.2638 80 -78.2638 81 -78.7068 82 -78.7068 83 -78.7068 84 -78.7068 85 -78.7635 86 -78.7635 87 -78.7635 88 -78.7635 89 -78.8159 90 -78.8159 91 -78.8159 92 -78.8159 93 -77.8059 94 -77.8059 95 -77.8059 96 -77.8059 97 -77.8883 98 -77.8883 99 -77.8883 100 -77.8883 101 -78.9022 102 -78.9022 103 -78.9022 104 -78.9022 105 -78.9699 106 -78.9699 107 -78.9699 108 -78.9699 109 -77.4604 110 -77.4604 111 -77.4604 112 -77.4604 113 -79.5488 114 -79.5488 115 -79.0917 116 -79.0917 117 -78.4990 118 -78.4990 119 -79.4314 120 -79.4314 121 -78.8630 122 -78.8630 123 -78.8630 124 -78.8630 125 -80.0203 126 -80.0203 127 -80.0203 128 -80.0203 129 -78.1917 130 -78.1917 131 -78.1917 132 -78.1917 133 -78.4683 134 -78.4683 135 -78.4683 136 -78.4683 137 -78.7546 138 -78.7546 139 -78.7546 140 -78.7546 141 -79.4792 142 -79.4792 143 -79.4792 144 -79.4792 145 -79.3376 146 -79.3376 147 -79.3376 148 -79.3376 149 -78.8489 150 -78.8489 151 -78.8489 152 -78.8489 153 -78.2944 154 -78.2944 155 -79.6506 156 -79.6506 157 -43.0948 158 -43.0948 159 -42.5955 160 -42.5955 161 -43.2450 162 -43.2450 163 -43.2450 164 -43.2450 165 -43.6502 166 -43.6502 167 -43.6502 168 -43.6502 169 -42.9979 170 -42.9979 171 -42.9979 172 -42.9979 173 -43.1128 174 -43.1128 175 -42.5969 176 -42.5969 177 -42.3930 178 -42.3930 179 -42.8465 180 -42.8465 181 -41.4424 182 -41.4424 183 -42.8787 184 -42.8787 185 -42.4293 186 -42.4293 187 -43.3711 188 -43.3711 189 -42.1843 190 -42.1843 191 -42.1843 192 -42.1843 193 -44.0227 194 -44.0227 195 -44.0227 196 -44.0227 197 -41.8503 198 -41.8503 199 -41.8503 200 -41.8503 201 -43.2994 202 -43.2994 203 -43.2994 204 -43.2994 205 -42.1184 206 -42.1184 207 -42.1184 208 -42.1184 209 -40.7286 210 -40.7286 211 -40.7286 212 -40.7286 213 -42.2851 214 -42.2851 215 -42.2851 216 -42.2851 217 -42.6042 218 -42.6042 219 -42.6042 220 -42.6042 221 -41.3648 222 -41.3648 223 -41.3648 224 -41.3648 225 -43.0136 226 -43.0136 227 -43.0136 228 -43.0136 229 -42.3839 230 -42.3839 231 -42.3839 232 -42.3839 233 -42.6143 234 -42.6143 235 -42.6143 236 -42.6143 237 -42.4580 238 -42.4580 239 -42.4580 240 -42.4580 241 -42.4311 242 -42.4311 243 -42.4311 244 -42.4311 245 -42.8101 246 -42.8101 247 -42.8101 248 -42.8101 249 -41.7486 250 -41.7486 251 -41.7486 252 -41.7486 253 -42.1710 254 -42.1710 255 -42.5956 256 -42.5956 257 -41.6392 258 -41.6392 259 -43.7707 260 -43.7707 E-fermi : -2.3028 XC(G=0): -3.9057 alpha+bet : -3.0760 Fermi energy: -2.3028038839 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9008 2.00000 2 -32.9008 2.00000 3 -32.9004 2.00000 4 -32.9004 2.00000 5 -32.6243 2.00000 6 -32.6243 2.00000 7 -32.3768 2.00000 8 -32.3768 2.00000 9 -31.8790 2.00000 10 -31.8790 2.00000 11 -31.4339 2.00000 12 -31.4339 2.00000 13 -30.9670 2.00000 14 -30.9670 2.00000 15 -30.9669 2.00000 16 -30.9669 2.00000 17 -27.7171 2.00000 18 -27.7166 2.00000 19 -27.7080 2.00000 20 -27.7075 2.00000 21 -27.5155 2.00000 22 -27.5149 2.00000 23 -27.5100 2.00000 24 -27.5095 2.00000 25 -26.5093 2.00000 26 -26.5087 2.00000 27 -26.4934 2.00000 28 -26.4928 2.00000 29 -26.4326 2.00000 30 -26.4320 2.00000 31 -26.4206 2.00000 32 -26.4200 2.00000 33 -24.6803 2.00000 34 -24.6801 2.00000 35 -24.6791 2.00000 36 -24.6789 2.00000 37 -24.3633 2.00000 38 -24.3630 2.00000 39 -24.3148 2.00000 40 -24.3148 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2.00000 282 -9.8195 2.00000 283 -9.5769 2.00000 284 -9.5639 2.00000 285 -9.4937 2.00000 286 -9.4899 2.00000 287 -9.4895 2.00000 288 -9.4773 2.00000 289 -9.4661 2.00000 290 -9.4491 2.00000 291 -9.4248 2.00000 292 -9.4163 2.00000 293 -9.3695 2.00000 294 -9.3675 2.00000 295 -9.3442 2.00000 296 -9.3317 2.00000 297 -9.2924 2.00000 298 -9.2881 2.00000 299 -9.2356 2.00000 300 -9.2267 2.00000 301 -9.2175 2.00000 302 -9.2132 2.00000 303 -9.2030 2.00000 304 -9.1958 2.00000 305 -9.1192 2.00000 306 -9.1134 2.00000 307 -8.9043 2.00000 308 -8.8777 2.00000 309 -8.8597 2.00000 310 -8.8570 2.00000 311 -8.8183 2.00000 312 -8.8083 2.00000 313 -8.7531 2.00000 314 -8.7480 2.00000 315 -8.7200 2.00000 316 -8.6942 2.00000 317 -8.6843 2.00000 318 -8.6567 2.00000 319 -8.6270 2.00000 320 -8.5784 2.00000 321 -8.5702 2.00000 322 -8.5700 2.00000 323 -8.4893 2.00000 324 -8.4872 2.00000 325 -8.4475 2.00000 326 -8.4384 2.00000 327 -8.3881 2.00000 328 -8.3751 2.00000 329 -8.2720 2.00000 330 -8.2556 2.00000 331 -8.2278 2.00000 332 -8.2131 2.00000 333 -8.1767 2.00000 334 -8.1592 2.00000 335 -8.1467 2.00000 336 -8.1219 2.00000 337 -8.0821 2.00000 338 -8.0602 2.00000 339 -7.9756 2.00000 340 -7.8918 2.00000 341 -7.8463 2.00000 342 -7.7963 2.00000 343 -7.7864 2.00000 344 -7.7627 2.00000 345 -7.7381 2.00000 346 -7.7307 2.00000 347 -7.5992 2.00000 348 -7.5778 2.00000 349 -7.5549 2.00000 350 -7.5490 2.00000 351 -7.5171 2.00000 352 -7.5169 2.00000 353 -7.4504 2.00000 354 -7.4414 2.00000 355 -7.3986 2.00000 356 -7.3576 2.00000 357 -7.3516 2.00000 358 -7.3463 2.00000 359 -7.3076 2.00000 360 -7.2950 2.00000 361 -7.2725 2.00000 362 -7.2565 2.00000 363 -7.2020 2.00000 364 -7.1931 2.00000 365 -7.1673 2.00000 366 -7.1667 2.00000 367 -7.1435 2.00000 368 -7.1255 2.00000 369 -7.1251 2.00000 370 -7.1209 2.00000 371 -7.0959 2.00000 372 -7.0597 2.00000 373 -6.9949 2.00000 374 -6.9944 2.00000 375 -6.9925 2.00000 376 -6.9890 2.00000 377 -6.9720 2.00000 378 -6.9179 2.00000 379 -6.9075 2.00000 380 -6.9022 2.00000 381 -6.8952 2.00000 382 -6.8724 2.00000 383 -6.8522 2.00000 384 -6.8482 2.00000 385 -6.8392 2.00000 386 -6.8359 2.00000 387 -6.8153 2.00000 388 -6.7968 2.00000 389 -6.7913 2.00000 390 -6.7733 2.00000 391 -6.7675 2.00000 392 -6.7456 2.00000 393 -6.6422 2.00000 394 -6.6313 2.00000 395 -6.6112 2.00000 396 -6.6061 2.00000 397 -6.6048 2.00000 398 -6.5948 2.00000 399 -6.5831 2.00000 400 -6.5631 2.00000 401 -6.5560 2.00000 402 -6.5461 2.00000 403 -6.4274 2.00000 404 -6.4235 2.00000 405 -6.4131 2.00000 406 -6.4107 2.00000 407 -6.3753 2.00000 408 -6.3678 2.00000 409 -6.3412 2.00000 410 -6.3367 2.00000 411 -6.3298 2.00000 412 -6.3005 2.00000 413 -6.2789 2.00000 414 -6.2739 2.00000 415 -6.2063 2.00000 416 -6.2025 2.00000 417 -6.1813 2.00000 418 -6.1798 2.00000 419 -6.1700 2.00000 420 -6.1666 2.00000 421 -6.1534 2.00000 422 -6.1266 2.00000 423 -6.1192 2.00000 424 -6.0829 2.00000 425 -6.0441 2.00000 426 -6.0321 2.00000 427 -5.9839 2.00000 428 -5.9626 2.00000 429 -5.9619 2.00000 430 -5.9419 2.00000 431 -5.9401 2.00000 432 -5.9328 2.00000 433 -5.9186 2.00000 434 -5.9003 2.00000 435 -5.8638 2.00000 436 -5.8613 2.00000 437 -5.8290 2.00000 438 -5.8285 2.00000 439 -5.8279 2.00000 440 -5.8147 2.00000 441 -5.8108 2.00000 442 -5.8001 2.00000 443 -5.7845 2.00000 444 -5.7843 2.00000 445 -5.7775 2.00000 446 -5.7647 2.00000 447 -5.7460 2.00000 448 -5.7460 2.00000 449 -5.7165 2.00000 450 -5.7160 2.00000 451 -5.6878 2.00000 452 -5.6868 2.00000 453 -5.6545 2.00000 454 -5.6503 2.00000 455 -5.6428 2.00000 456 -5.6404 2.00000 457 -5.6001 2.00000 458 -5.5929 2.00000 459 -5.5651 2.00000 460 -5.5634 2.00000 461 -5.5140 2.00000 462 -5.5003 2.00000 463 -5.4639 2.00000 464 -5.4616 2.00000 465 -5.4424 2.00000 466 -5.4422 2.00000 467 -5.4217 2.00000 468 -5.3839 2.00000 469 -5.3723 2.00000 470 -5.3583 2.00000 471 -5.3555 2.00000 472 -5.3479 2.00000 473 -5.3242 2.00000 474 -5.3229 2.00000 475 -5.3156 2.00000 476 -5.3130 2.00000 477 -5.2564 2.00000 478 -5.2563 2.00000 479 -5.2561 2.00000 480 -5.2484 2.00000 481 -5.2332 2.00000 482 -5.2198 2.00000 483 -5.2027 2.00000 484 -5.1950 2.00000 485 -5.1906 2.00000 486 -5.1764 2.00000 487 -5.1651 2.00000 488 -5.1539 2.00000 489 -5.1412 2.00000 490 -5.1397 2.00000 491 -5.1360 2.00000 492 -5.1281 2.00000 493 -5.1145 2.00000 494 -5.1021 2.00000 495 -5.0899 2.00000 496 -5.0887 2.00000 497 -5.0642 2.00000 498 -5.0550 2.00000 499 -5.0425 2.00000 500 -5.0401 2.00000 501 -5.0252 2.00000 502 -5.0236 2.00000 503 -5.0136 2.00000 504 -4.9982 2.00000 505 -4.9884 2.00000 506 -4.9852 2.00000 507 -4.9519 2.00000 508 -4.9227 2.00000 509 -4.8693 2.00000 510 -4.8598 2.00000 511 -4.8579 2.00000 512 -4.8575 2.00000 513 -4.7977 2.00000 514 -4.7959 2.00000 515 -4.6834 2.00000 516 -4.6820 2.00000 517 -4.6756 2.00000 518 -4.6721 2.00000 519 -4.5036 2.00000 520 -4.5034 2.00000 521 -4.4276 2.00000 522 -4.4259 2.00000 523 -4.4060 2.00000 524 -4.4038 2.00000 525 -4.3194 2.00000 526 -4.3184 2.00000 527 -4.2774 2.00000 528 -4.2668 2.00000 529 -4.2289 2.00000 530 -4.2255 2.00000 531 -4.2008 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13.86046 1.85145 12.89866 0.018710 -0.017948 0.005014 13.86046 14.20415 12.89866 0.018710 0.017948 0.005014 3.92091 9.87925 12.89866 0.018710 -0.017948 0.005014 3.92091 6.17635 12.89866 0.018710 0.017948 0.005014 6.78379 3.19237 10.34864 0.005416 0.006464 -0.004275 6.78379 12.86323 10.34864 0.005416 -0.006464 -0.004275 16.72334 11.22017 10.34864 0.005416 0.006464 -0.004275 16.72334 4.83543 10.34864 0.005416 -0.006464 -0.004275 12.79809 2.93078 13.30075 0.011379 0.006419 -0.008297 12.79809 13.12482 13.30075 0.011379 -0.006419 -0.008297 2.85854 10.95858 13.30075 0.011379 0.006419 -0.008297 2.85854 5.09702 13.30075 0.011379 -0.006419 -0.008297 16.51641 -0.00000 14.51273 0.002317 -0.000000 0.003656 6.57686 8.02780 14.51273 0.002317 -0.000000 0.003656 3.19204 -0.00000 7.43298 0.000045 -0.000000 -0.002386 13.13159 8.02780 7.43298 0.000045 -0.000000 -0.002386 17.46273 -0.00000 15.79364 0.008416 -0.000000 0.024164 7.52318 8.02780 15.79364 0.008416 -0.000000 0.024164 1.90511 -0.00000 6.51571 -0.002141 -0.000000 -0.004043 11.84466 8.02780 6.51571 -0.002141 -0.000000 -0.004043 ----------------------------------------------------------------------------------- total drift: -0.123574 0.000000 0.062983 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5953781240 eV energy without entropy= -1359.5953781240 energy(sigma->0) = -1359.59537812 d Force = 0.8031247E-03[ 0.759E-04, 0.153E-02] d Energy = 0.7677997E-03 0.353E-04 d Force = 0.1407619E+02[ 0.141E+02, 0.141E+02] d Ewald = 0.1407619E+02-0.271E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2065939E-03 (-0.7363422E-01) number of electron 1119.9999974 magnetization augmentation part 69.8026815 magnetization free energy = -0.134130917768E+04 energy without entropy= -0.134130917768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1518500E-02 (-0.1697960E-02) number of electron 1119.9999974 magnetization augmentation part 69.8037388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9565 0.9565 free energy = -0.134131069618E+04 energy without entropy= -0.134131069618E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7611053E-04 (-0.4363413E-04) number of electron 1119.9999974 magnetization augmentation part 69.8034956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 1.0456 1.6266 free energy = -0.134131062007E+04 energy without entropy= -0.134131062007E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1705112E-04 (-0.2656365E-04) number of electron 1119.9999974 magnetization augmentation part 69.8030987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 1.8441 0.9409 0.9409 free energy = -0.134131060302E+04 energy without entropy= -0.134131060302E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1672015E-06 (-0.4605600E-05) number of electron 1119.9999974 magnetization augmentation part 69.8030987 magnetization free energy = -0.134131060285E+04 energy without entropy= -0.134131060285E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7361 2 -38.7361 3 -39.8957 4 -39.8957 5 -39.1455 6 -39.1455 7 -39.6921 8 -39.6921 9 -38.2252 10 -38.2252 11 -38.2252 12 -38.2252 13 -40.1887 14 -40.1887 15 -40.1887 16 -40.1887 17 -98.1075 18 -98.1075 19 -98.1075 20 -98.1075 21 -99.1161 22 -99.1161 23 -99.1161 24 -99.1161 25 -99.1944 26 -99.1944 27 -99.1944 28 -99.1944 29 -98.0235 30 -98.0235 31 -98.0235 32 -98.0235 33 -95.4057 34 -95.4057 35 -95.4057 36 -95.4057 37 -97.2486 38 -97.2486 39 -97.6874 40 -97.6874 41 -97.3806 42 -97.3806 43 -97.7773 44 -97.7773 45 -96.7531 46 -96.7531 47 -96.7531 48 -96.7531 49 -77.4909 50 -77.4909 51 -77.4909 52 -77.4909 53 -77.7411 54 -77.7411 55 -77.7411 56 -77.7411 57 -77.4154 58 -77.4154 59 -77.4154 60 -77.4154 61 -77.7918 62 -77.7918 63 -77.7918 64 -77.7918 65 -77.7611 66 -77.7611 67 -77.7611 68 -77.7611 69 -79.0807 70 -79.0807 71 -79.0807 72 -79.0807 73 -78.6673 74 -78.6673 75 -78.6673 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9.28699 0.001328 -0.006258 0.011599 19.28621 9.25069 9.28699 0.001328 0.006258 0.011599 19.28621 6.80491 9.28699 0.001328 -0.006258 0.011599 5.97170 1.86406 10.63696 -0.010673 0.008573 -0.004887 5.97170 14.19154 10.63696 -0.010673 -0.008573 -0.004887 15.91125 9.89186 10.63696 -0.010673 0.008573 -0.004887 15.91125 6.16374 10.63696 -0.010673 -0.008573 -0.004887 13.86066 1.85169 12.89925 0.015710 -0.009019 -0.001841 13.86066 14.20391 12.89925 0.015710 0.009019 -0.001841 3.92111 9.87949 12.89925 0.015710 -0.009019 -0.001841 3.92111 6.17611 12.89925 0.015710 0.009019 -0.001841 6.78420 3.19202 10.34840 -0.000602 0.007339 -0.005173 6.78420 12.86358 10.34840 -0.000602 -0.007339 -0.005173 16.72375 11.21982 10.34840 -0.000602 0.007339 -0.005173 16.72375 4.83578 10.34840 -0.000602 -0.007339 -0.005173 12.79869 2.93089 13.30130 0.010116 0.008868 -0.010580 12.79869 13.12471 13.30130 0.010116 -0.008868 -0.010580 2.85914 10.95869 13.30130 0.010116 0.008868 -0.010580 2.85914 5.09691 13.30130 0.010116 -0.008868 -0.010580 16.51642 -0.00000 14.51225 -0.004836 0.000000 0.003570 6.57687 8.02780 14.51225 -0.004836 0.000000 0.003570 3.19199 -0.00000 7.43261 -0.016263 0.000000 0.000751 13.13154 8.02780 7.43261 -0.016263 0.000000 0.000751 17.46319 -0.00000 15.79331 0.005789 0.000000 0.005131 7.52364 8.02780 15.79331 0.005789 0.000000 0.005131 1.90514 -0.00000 6.51534 -0.004102 0.000000 -0.000385 11.84469 8.02780 6.51534 -0.004102 0.000000 -0.000385 ----------------------------------------------------------------------------------- total drift: -0.099060 0.000000 0.057930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5977214088 eV energy without entropy= -1359.5977214088 energy(sigma->0) = -1359.59772141 d Force = 0.2368609E-02[ 0.185E-02, 0.289E-02] d Energy = 0.2343285E-02 0.253E-04 d Force = 0.9933769E+01[ 0.994E+01, 0.992E+01] d Ewald = 0.9933767E+01 0.237E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002343 1 .order -0.002369 -0.002892 -0.001845 (g-gl).g = 0.918E-02 g.g = 0.959E-02 gl.gl = 0.119E-01 g(Force) = 0.959E-02 g(Stress)= 0.000E+00 ortho = 0.305E-03 gamma = 0.77269 trial = 0.29449 opt step = 0.81353 (harmonic = 0.81353) maximal distance =0.00667949 next E = -1359.599373 (d E = -0.00399) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4047926E-02 (-0.2287779E+00) number of electron 1119.9999974 magnetization augmentation part 69.7990940 magnetization free energy = -0.134130655509E+04 energy without entropy= -0.134130655509E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4726264E-02 (-0.5269350E-02) number of electron 1119.9999974 magnetization augmentation part 69.8010878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9598 0.9598 free energy = -0.134131128136E+04 energy without entropy= -0.134131128136E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2483575E-03 (-0.1353302E-03) number of electron 1119.9999974 magnetization augmentation part 69.8004854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 1.0416 1.6442 free energy = -0.134131103300E+04 energy without entropy= -0.134131103300E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6860126E-04 (-0.8406348E-04) number of electron 1119.9999974 magnetization augmentation part 69.7997178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 1.8548 0.9391 0.9391 free energy = -0.134131096440E+04 energy without entropy= -0.134131096440E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5234950E-05 (-0.1530638E-04) number of electron 1119.9999974 magnetization augmentation part 69.7998896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.3912 1.0255 1.0255 0.8476 free energy = -0.134131095916E+04 energy without entropy= -0.134131095916E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6421018E-05 (-0.4195166E-05) number of electron 1119.9999974 magnetization augmentation part 69.7998896 magnetization free energy = -0.134131096559E+04 energy without entropy= -0.134131096559E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7371 2 -38.7371 3 -39.8993 4 -39.8993 5 -39.1432 6 -39.1432 7 -39.6945 8 -39.6945 9 -38.2247 10 -38.2247 11 -38.2247 12 -38.2247 13 -40.1879 14 -40.1879 15 -40.1879 16 -40.1879 17 -98.1106 18 -98.1106 19 -98.1106 20 -98.1106 21 -99.1171 22 -99.1171 23 -99.1171 24 -99.1171 25 -99.1941 26 -99.1941 27 -99.1941 28 -99.1941 29 -98.0216 30 -98.0216 31 -98.0216 32 -98.0216 33 -95.4061 34 -95.4061 35 -95.4061 36 -95.4061 37 -97.2508 38 -97.2508 39 -97.6892 40 -97.6892 41 -97.3807 42 -97.3807 43 -97.7766 44 -97.7766 45 -96.7525 46 -96.7525 47 -96.7525 48 -96.7525 49 -77.4904 50 -77.4904 51 -77.4904 52 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0.008835 -0.006595 16.72447 4.83639 10.34797 -0.011043 -0.008835 -0.006595 12.79974 2.93107 13.30227 0.007786 0.013402 -0.014074 12.79974 13.12453 13.30227 0.007786 -0.013402 -0.014074 2.86019 10.95887 13.30227 0.007786 0.013402 -0.014074 2.86019 5.09673 13.30227 0.007786 -0.013402 -0.014074 16.51644 -0.00000 14.51140 -0.016921 0.000000 0.003182 6.57689 8.02780 14.51140 -0.016921 0.000000 0.003182 3.19189 -0.00000 7.43197 -0.044522 0.000000 0.006394 13.13144 8.02780 7.43197 -0.044522 0.000000 0.006394 17.46400 -0.00000 15.79274 0.001539 0.000000 -0.028363 7.52445 8.02780 15.79274 0.001539 0.000000 -0.028363 1.90520 -0.00000 6.51470 -0.007209 0.000000 0.005685 11.84475 8.02780 6.51470 -0.007209 0.000000 0.005685 ----------------------------------------------------------------------------------- total drift: -0.087100 -0.000000 0.038274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.5993404288 eV energy without entropy= -1359.5993404288 energy(sigma->0) = -1359.59934043 d Force = 0.1533703E-02[-0.185E-03, 0.325E-02] d Energy = 0.1619020E-02-0.853E-04 d Force = 0.1755673E+02[ 0.176E+02, 0.175E+02] d Ewald = 0.1755674E+02-0.389E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3045980E-03 (-0.4398396E-01) number of electron 1119.9999974 magnetization augmentation part 69.8008101 magnetization free energy = -0.134131126376E+04 energy without entropy= -0.134131126376E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8944457E-03 (-0.9994302E-03) number of electron 1119.9999974 magnetization augmentation part 69.8010086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9375 0.9375 free energy = -0.134131215821E+04 energy without entropy= -0.134131215821E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4308487E-04 (-0.2654255E-04) number of electron 1119.9999974 magnetization augmentation part 69.8009863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 0.9876 1.7642 free energy = -0.134131211512E+04 energy without entropy= -0.134131211512E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1062070E-04 (-0.1932438E-04) number of electron 1119.9999974 magnetization augmentation part 69.8008662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2675 2.0758 0.8634 0.8634 free energy = -0.134131210450E+04 energy without entropy= -0.134131210450E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6412592E-06 (-0.3186316E-05) number of electron 1119.9999974 magnetization augmentation part 69.8008662 magnetization free energy = -0.134131210514E+04 energy without entropy= -0.134131210514E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7378 2 -38.7378 3 -39.8998 4 -39.8998 5 -39.1433 6 -39.1433 7 -39.6952 8 -39.6952 9 -38.2263 10 -38.2263 11 -38.2263 12 -38.2263 13 -40.1872 14 -40.1872 15 -40.1872 16 -40.1872 17 -98.1099 18 -98.1099 19 -98.1099 20 -98.1099 21 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12.90063 0.010251 0.006330 -0.014416 13.86124 14.20330 12.90063 0.010251 -0.006330 -0.014416 3.92169 9.88010 12.90063 0.010251 0.006330 -0.014416 3.92169 6.17550 12.90063 0.010251 -0.006330 -0.014416 6.78515 3.19121 10.34776 -0.010701 0.010386 -0.007040 6.78515 12.86439 10.34776 -0.010701 -0.010386 -0.007040 16.72470 11.21901 10.34776 -0.010701 0.010386 -0.007040 16.72470 4.83659 10.34776 -0.010701 -0.010386 -0.007040 12.80023 2.93123 13.30258 0.001620 0.015265 -0.008746 12.80023 13.12437 13.30258 0.001620 -0.015265 -0.008746 2.86068 10.95903 13.30258 0.001620 0.015265 -0.008746 2.86068 5.09657 13.30258 0.001620 -0.015265 -0.008746 16.51635 -0.00000 14.51107 -0.009877 -0.000000 0.005760 6.57680 8.02780 14.51107 -0.009877 -0.000000 0.005760 3.19158 -0.00000 7.43174 -0.037507 -0.000000 0.007260 13.13113 8.02780 7.43174 -0.037507 -0.000000 0.007260 17.46434 -0.00000 15.79233 0.000986 -0.000000 -0.030026 7.52479 8.02780 15.79233 0.000986 -0.000000 -0.030026 1.90518 -0.00000 6.51446 -0.008239 -0.000000 0.004202 11.84473 8.02780 6.51446 -0.008239 -0.000000 0.004202 ----------------------------------------------------------------------------------- total drift: -0.100477 0.000000 0.057151 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6011454882 eV energy without entropy= -1359.6011454882 energy(sigma->0) = -1359.60114549 d Force = 0.1762187E-02[ 0.158E-02, 0.195E-02] d Energy = 0.1805059E-02-0.429E-04 d Force = 0.5116266E+01[ 0.512E+01, 0.511E+01] d Ewald = 0.5116268E+01-0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001805 1 .order -0.001762 -0.001947 -0.001577 (g-gl).g = 0.163E-01 g.g = 0.160E-01 gl.gl = 0.959E-02 g(Force) = 0.160E-01 g(Stress)= 0.000E+00 ortho =-0.356E-03 gamma = 1.70064 trial = 0.12616 opt step = 0.50464 (harmonic = 0.66361) maximal distance =0.00704095 next E = -1359.604462 (d E = -0.00512) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6826390E-02 (-0.3944392E+00) number of electron 1119.9999975 magnetization augmentation part 69.8031060 magnetization free energy = -0.134130527811E+04 energy without entropy= -0.134130527811E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8017577E-02 (-0.8975407E-02) number of electron 1119.9999975 magnetization augmentation part 69.8041652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9283 0.9283 free energy = -0.134131329569E+04 energy without entropy= -0.134131329569E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4284095E-03 (-0.2431187E-03) number of electron 1119.9999975 magnetization augmentation part 69.8037104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 0.9885 1.7368 free energy = -0.134131286728E+04 energy without entropy= -0.134131286728E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1569682E-03 (-0.1851743E-03) number of electron 1119.9999975 magnetization augmentation part 69.8031695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 2.0564 0.8600 0.8600 free energy = -0.134131271031E+04 energy without entropy= -0.134131271031E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1543523E-04 (-0.3274435E-04) number of electron 1119.9999975 magnetization augmentation part 69.8033273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 2.3177 0.9836 0.9836 0.8643 free energy = -0.134131269488E+04 energy without entropy= -0.134131269488E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1599823E-05 (-0.1313166E-04) number of electron 1119.9999975 magnetization augmentation part 69.8033563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 2.4023 1.0356 1.0356 0.9408 0.9408 free energy = -0.134131269328E+04 energy without entropy= -0.134131269328E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2277360E-05 (-0.5782857E-06) number of electron 1119.9999975 magnetization augmentation part 69.8033563 magnetization free energy = -0.134131269555E+04 energy without entropy= -0.134131269555E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7399 2 -38.7399 3 -39.8999 4 -39.8999 5 -39.1450 6 -39.1450 7 -39.6961 8 -39.6961 9 -38.2321 10 -38.2321 11 -38.2321 12 -38.2321 13 -40.1850 14 -40.1850 15 -40.1850 16 -40.1850 17 -98.1081 18 -98.1081 19 -98.1081 20 -98.1081 21 -99.1202 22 -99.1202 23 -99.1202 24 -99.1202 25 -99.1977 26 -99.1977 27 -99.1977 28 -99.1977 29 -98.0200 30 -98.0200 31 -98.0200 32 -98.0200 33 -95.4098 34 -95.4098 35 -95.4098 36 -95.4098 37 -97.2508 38 -97.2508 39 -97.6927 40 -97.6927 41 -97.3826 42 -97.3826 43 -97.7749 44 -97.7749 45 -96.7549 46 -96.7549 47 -96.7549 48 -96.7549 49 -77.4861 50 -77.4861 51 -77.4861 52 -77.4861 53 -77.7343 54 -77.7343 55 -77.7343 56 -77.7343 57 -77.4204 58 -77.4204 59 -77.4204 60 -77.4204 61 -77.7809 62 -77.7809 63 -77.7809 64 -77.7809 65 -77.7732 66 -77.7732 67 -77.7732 68 -77.7732 69 -79.0845 70 -79.0845 71 -79.0845 72 -79.0845 73 -78.6667 74 -78.6667 75 -78.6667 76 -78.6667 77 -78.2747 78 -78.2747 79 -78.2747 80 -78.2747 81 -78.7105 82 -78.7105 83 -78.7105 84 -78.7105 85 -78.7634 86 -78.7634 87 -78.7634 88 -78.7634 89 -78.8268 90 -78.8268 91 -78.8268 92 -78.8268 93 -77.8089 94 -77.8089 95 -77.8089 96 -77.8089 97 -77.8838 98 -77.8838 99 -77.8838 100 -77.8838 101 -78.9071 102 -78.9071 103 -78.9071 104 -78.9071 105 -78.9663 106 -78.9663 107 -78.9663 108 -78.9663 109 -77.4610 110 -77.4610 111 -77.4610 112 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----------------------------------------------------------------------------------- total drift: -0.097764 0.000000 0.025860 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6037372104 eV energy without entropy= -1359.6037372104 energy(sigma->0) = -1359.60373721 d Force = 0.2600883E-02[ 0.471E-03, 0.473E-02] d Energy = 0.2591722E-02 0.916E-05 d Force = 0.1542356E+02[ 0.155E+02, 0.154E+02] d Ewald = 0.1542355E+02 0.131E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6742653E-03 (-0.3152939E-01) number of electron 1119.9999975 magnetization augmentation part 69.8038677 magnetization free energy = -0.134131336754E+04 energy without entropy= -0.134131336754E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6791187E-03 (-0.7557838E-03) number of electron 1119.9999975 magnetization augmentation part 69.8042285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0242 1.0242 free energy = -0.134131404666E+04 energy without entropy= -0.134131404666E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4263587E-04 (-0.1969563E-04) number of electron 1119.9999975 magnetization augmentation part 69.8042165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 1.0461 1.7676 free energy = -0.134131400402E+04 energy without entropy= -0.134131400402E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7716008E-05 (-0.1118286E-04) number of electron 1119.9999975 magnetization augmentation part 69.8040125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 1.9613 0.9773 0.9773 free energy = -0.134131399631E+04 energy without entropy= -0.134131399631E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1837470E-05 (-0.1813071E-05) number of electron 1119.9999975 magnetization augmentation part 69.8040125 magnetization free energy = -0.134131399815E+04 energy without entropy= -0.134131399815E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 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-43.2551 164 -43.2551 165 -43.6546 166 -43.6546 167 -43.6546 168 -43.6546 169 -43.0102 170 -43.0102 171 -43.0102 172 -43.0102 173 -43.1062 174 -43.1062 175 -42.6037 176 -42.6037 177 -42.3995 178 -42.3995 179 -42.8570 180 -42.8570 181 -41.4441 182 -41.4441 183 -42.8788 184 -42.8788 185 -42.4346 186 -42.4346 187 -43.3714 188 -43.3714 189 -42.2078 190 -42.2078 191 -42.2078 192 -42.2078 193 -44.0203 194 -44.0203 195 -44.0203 196 -44.0203 197 -41.8563 198 -41.8563 199 -41.8563 200 -41.8563 201 -43.2975 202 -43.2975 203 -43.2975 204 -43.2975 205 -42.1281 206 -42.1281 207 -42.1281 208 -42.1281 209 -40.7180 210 -40.7180 211 -40.7180 212 -40.7180 213 -42.2815 214 -42.2815 215 -42.2815 216 -42.2815 217 -42.5989 218 -42.5989 219 -42.5989 220 -42.5989 221 -41.3785 222 -41.3785 223 -41.3785 224 -41.3785 225 -43.0193 226 -43.0193 227 -43.0193 228 -43.0193 229 -42.3781 230 -42.3781 231 -42.3781 232 -42.3781 233 -42.6298 234 -42.6298 235 -42.6298 236 -42.6298 237 -42.4753 238 -42.4753 239 -42.4753 240 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0.013839 3.19025 -0.00000 7.43098 -0.000812 -0.000000 0.007737 13.12980 8.02780 7.43098 -0.000812 -0.000000 0.007737 17.46562 -0.00000 15.79046 -0.000356 0.000000 -0.016501 7.52607 8.02780 15.79046 -0.000356 0.000000 -0.016501 1.90498 -0.00000 6.51360 -0.011359 -0.000000 -0.005378 11.84453 8.02780 6.51360 -0.011359 0.000000 -0.005378 ----------------------------------------------------------------------------------- total drift: -0.115471 0.000000 0.031698 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6053603446 eV energy without entropy= -1359.6053603446 energy(sigma->0) = -1359.60536034 d Force = 0.1606536E-02[ 0.129E-02, 0.192E-02] d Energy = 0.1623134E-02-0.166E-04 d Force = 0.3717484E+01[ 0.372E+01, 0.371E+01] d Ewald = 0.3717483E+01 0.303E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001623 1 .order -0.001607 -0.001919 -0.001294 (g-gl).g = 0.747E-02 g.g = 0.893E-02 gl.gl = 0.160E-01 g(Force) = 0.893E-02 g(Stress)= 0.000E+00 ortho = 0.124E-02 gamma = 0.46574 trial = 0.20185 opt step = 0.61970 (harmonic = 0.61970) maximal distance =0.00366156 next E = -1359.606683 (d E = -0.00295) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2079017E-02 (-0.1347792E+00) number of electron 1119.9999975 magnetization augmentation part 69.8050794 magnetization free energy = -0.134131191729E+04 energy without entropy= -0.134131191729E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2893512E-02 (-0.3237419E-02) number of electron 1119.9999975 magnetization augmentation part 69.8059879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0273 1.0273 free energy = -0.134131481080E+04 energy without entropy= -0.134131481080E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1968947E-03 (-0.8542937E-04) number of electron 1119.9999975 magnetization augmentation part 69.8058582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 1.0436 1.7728 free energy = -0.134131461391E+04 energy without entropy= -0.134131461391E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5423854E-04 (-0.5013439E-04) number of electron 1119.9999975 magnetization augmentation part 69.8053899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 1.9568 0.9735 0.9735 free energy = -0.134131455967E+04 energy without entropy= -0.134131455967E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3380002E-05 (-0.9372795E-05) number of electron 1119.9999975 magnetization augmentation part 69.8053899 magnetization free energy = -0.134131455629E+04 energy without entropy= -0.134131455629E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7382 2 -38.7382 3 -39.9051 4 -39.9051 5 -39.1482 6 -39.1482 7 -39.6954 8 -39.6954 9 -38.2303 10 -38.2303 11 -38.2303 12 -38.2303 13 -40.1839 14 -40.1839 15 -40.1839 16 -40.1839 17 -98.1045 18 -98.1045 19 -98.1045 20 -98.1045 21 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8.02780 6.51325 -0.011326 -0.000000 -0.017563 ----------------------------------------------------------------------------------- total drift: -0.129408 -0.000000 0.033538 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6065823438 eV energy without entropy= -1359.6065823438 energy(sigma->0) = -1359.60658234 d Force = 0.1290669E-02[-0.972E-04, 0.268E-02] d Energy = 0.1221999E-02 0.687E-04 d Force = 0.7715447E+01[ 0.773E+01, 0.770E+01] d Ewald = 0.7715445E+01 0.199E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4028962E-03 (-0.2055570E-01) number of electron 1119.9999975 magnetization augmentation part 69.8058445 magnetization free energy = -0.134131496257E+04 energy without entropy= -0.134131496257E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4138717E-03 (-0.4534603E-03) number of electron 1119.9999975 magnetization augmentation part 69.8060479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 0.8288 free energy = -0.134131537644E+04 energy without entropy= -0.134131537644E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1514464E-04 (-0.1062581E-04) number of electron 1119.9999975 magnetization augmentation part 69.8061206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 1.0002 1.6923 free energy = -0.134131536129E+04 energy without entropy= -0.134131536129E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1177366E-05 (-0.8715117E-05) number of electron 1119.9999975 magnetization augmentation part 69.8061206 magnetization free energy = -0.134131536012E+04 energy without entropy= -0.134131536012E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7382 2 -38.7382 3 -39.9068 4 -39.9068 5 -39.1494 6 -39.1494 7 -39.6957 8 -39.6957 9 -38.2304 10 -38.2304 11 -38.2304 12 -38.2304 13 -40.1840 14 -40.1840 15 -40.1840 16 -40.1840 17 -98.1046 18 -98.1046 19 -98.1046 20 -98.1046 21 -99.1247 22 -99.1247 23 -99.1247 24 -99.1247 25 -99.2002 26 -99.2002 27 -99.2002 28 -99.2002 29 -98.0256 30 -98.0256 31 -98.0256 32 -98.0256 33 -95.4063 34 -95.4063 35 -95.4063 36 -95.4063 37 -97.2492 38 -97.2492 39 -97.6932 40 -97.6932 41 -97.3920 42 -97.3920 43 -97.7777 44 -97.7777 45 -96.7593 46 -96.7593 47 -96.7593 48 -96.7593 49 -77.4915 50 -77.4915 51 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13.23984 0.005781 0.008326 -0.004968 10.48944 13.85292 13.23984 0.005781 -0.008326 -0.004968 0.54989 10.23048 13.23984 0.005781 0.008326 -0.004968 0.54989 5.82512 13.23984 0.005781 -0.008326 -0.004968 9.34411 1.22448 9.28829 0.010242 -0.005358 0.001522 9.34411 14.83112 9.28829 0.010242 0.005358 0.001522 19.28366 9.25228 9.28829 0.010242 -0.005358 0.001522 19.28366 6.80332 9.28829 0.010242 0.005358 0.001522 5.97313 1.86369 10.63428 -0.012596 0.005322 -0.006052 5.97313 14.19191 10.63428 -0.012596 -0.005322 -0.006052 15.91268 9.89149 10.63428 -0.012596 0.005322 -0.006052 15.91268 6.16411 10.63428 -0.012596 -0.005322 -0.006052 13.86297 1.85355 12.90209 0.021210 -0.032968 0.006267 13.86297 14.20205 12.90209 0.021210 0.032968 0.006267 3.92342 9.88135 12.90209 0.021210 -0.032968 0.006267 3.92342 6.17425 12.90209 0.021210 0.032968 0.006267 6.78619 3.19069 10.34616 0.013361 0.018994 -0.006269 6.78619 12.86491 10.34616 0.013361 -0.018994 -0.006269 16.72574 11.21849 10.34616 0.013361 0.018994 -0.006269 16.72574 4.83711 10.34616 0.013361 -0.018994 -0.006269 12.80239 2.93295 13.30475 -0.003955 0.004962 0.003032 12.80239 13.12265 13.30475 -0.003955 -0.004962 0.003032 2.86284 10.96075 13.30475 -0.003955 0.004962 0.003032 2.86284 5.09485 13.30475 -0.003955 -0.004962 0.003032 16.51628 -0.00000 14.50968 0.016667 0.000000 0.013321 6.57673 8.02780 14.50968 0.016667 0.000000 0.013321 3.18928 -0.00000 7.43079 0.033898 0.000000 0.001962 13.12883 8.02780 7.43079 0.033898 0.000000 0.001962 17.46633 -0.00000 15.78872 0.000914 0.000000 0.024019 7.52678 8.02780 15.78872 0.000914 0.000000 0.024019 1.90457 -0.00000 6.51304 -0.010823 0.000000 -0.019575 11.84412 8.02780 6.51304 -0.010823 0.000000 -0.019575 ----------------------------------------------------------------------------------- total drift: -0.076863 0.000000 0.014672 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6077059236 eV energy without entropy= -1359.6077059236 energy(sigma->0) = -1359.60770592 d Force = 0.1081836E-02[ 0.943E-03, 0.122E-02] d Energy = 0.1123580E-02-0.417E-04 d Force = 0.2266049E+01[ 0.227E+01, 0.226E+01] d Ewald = 0.2266049E+01-0.430E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001124 1 .order -0.001082 -0.001221 -0.000943 (g-gl).g = 0.150E-01 g.g = 0.135E-01 gl.gl = 0.893E-02 g(Force) = 0.135E-01 g(Stress)= 0.000E+00 ortho =-0.233E-03 gamma = 1.67592 trial = 0.09291 opt step = 0.37165 (harmonic = 0.40841) maximal distance =0.00394148 next E = -1359.609265 (d E = -0.00268) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1894780E-02 (-0.1859892E+00) number of electron 1119.9999974 magnetization augmentation part 69.8065039 magnetization free energy = -0.134131346651E+04 energy without entropy= -0.134131346651E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3688357E-02 (-0.4096021E-02) number of electron 1119.9999974 magnetization augmentation part 69.8073038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8108 0.8108 free energy = -0.134131715487E+04 energy without entropy= -0.134131715487E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1589555E-03 (-0.1031061E-03) number of electron 1119.9999974 magnetization augmentation part 69.8073258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 1.0386 1.5233 free energy = -0.134131699592E+04 energy without entropy= -0.134131699592E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8131645E-04 (-0.7895535E-04) number of electron 1119.9999974 magnetization augmentation part 69.8069591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 2.0242 0.8597 0.8597 free energy = -0.134131691460E+04 energy without entropy= -0.134131691460E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4365284E-06 (-0.1454941E-04) number of electron 1119.9999974 magnetization augmentation part 69.8070618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 2.4531 0.9416 0.9416 0.8462 free energy = -0.134131691416E+04 energy without entropy= -0.134131691416E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2986664E-05 (-0.5630834E-05) number of electron 1119.9999974 magnetization augmentation part 69.8070618 magnetization free energy = -0.134131691715E+04 energy without entropy= -0.134131691715E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7401 2 -38.7401 3 -39.9104 4 -39.9104 5 -39.1512 6 -39.1512 7 -39.6976 8 -39.6976 9 -38.2323 10 -38.2323 11 -38.2323 12 -38.2323 13 -40.1847 14 -40.1847 15 -40.1847 16 -40.1847 17 -98.1026 18 -98.1026 19 -98.1026 20 -98.1026 21 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3.52312 12.20973 -0.005782 0.001673 0.034912 8.18218 5.15870 12.94923 -0.003023 -0.001741 -0.016843 8.18218 10.89690 12.94923 -0.003023 0.001741 -0.016843 18.12173 13.18650 12.94923 -0.003023 -0.001741 -0.016843 18.12173 2.86910 12.94923 -0.003023 0.001741 -0.016843 11.24861 4.61267 9.84498 -0.019228 0.009262 0.005553 11.24861 11.44293 9.84498 -0.019228 -0.009262 0.005553 1.30906 12.64047 9.84498 -0.019228 0.009262 0.005553 1.30906 3.41513 9.84498 -0.019228 -0.009262 0.005553 8.20378 6.61361 10.97151 0.000277 0.020044 -0.003982 8.20378 9.44199 10.97151 0.000277 -0.020044 -0.003982 18.14333 14.64141 10.97151 0.000277 0.020044 -0.003982 18.14333 1.41419 10.97151 0.000277 -0.020044 -0.003982 11.24643 6.70750 11.13555 -0.009886 -0.001202 0.006961 11.24643 9.34810 11.13555 -0.009886 0.001202 0.006961 1.30688 14.73530 11.13555 -0.009886 -0.001202 0.006961 1.30688 1.32030 11.13555 -0.009886 0.001202 0.006961 9.17751 1.35398 15.70065 0.013747 -0.008071 0.023983 9.17751 14.70162 15.70065 0.013747 0.008071 0.023983 19.11706 9.38178 15.70065 0.013747 -0.008071 0.023983 19.11706 6.67382 15.70065 0.013747 0.008071 0.023983 11.74264 2.95605 14.59112 -0.002819 -0.005527 -0.012292 11.74264 13.09955 14.59112 -0.002819 0.005527 -0.012292 1.80309 10.98385 14.59112 -0.002819 -0.005527 -0.012292 1.80309 5.07175 14.59112 -0.002819 0.005527 -0.012292 6.23424 5.36323 11.47494 -0.006624 0.003234 0.002799 6.23424 10.69237 11.47494 -0.006624 -0.003234 0.002799 16.17379 13.39103 11.47494 -0.006624 0.003234 0.002799 16.17379 2.66457 11.47494 -0.006624 -0.003234 0.002799 13.17096 5.33609 11.17803 0.017396 -0.021882 0.027010 13.17096 10.71951 11.17803 0.017396 0.021882 0.027010 3.23141 13.36389 11.17803 0.017396 -0.021882 0.027010 3.23141 2.69171 11.17803 0.017396 0.021882 0.027010 13.83685 2.70909 15.87544 -0.056644 -0.019390 0.005894 13.83685 13.34651 15.87544 -0.056644 0.019390 0.005894 3.89730 10.73689 15.87544 -0.056644 -0.019390 0.005894 3.89730 5.31871 15.87544 -0.056644 0.019390 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4.78655 10.96815 0.017096 -0.011138 0.002135 10.68181 4.62896 15.37657 0.004425 -0.000834 0.005259 10.68181 11.42664 15.37657 0.004425 0.000834 0.005259 0.74226 12.65676 15.37657 0.004425 -0.000834 0.005259 0.74226 3.39884 15.37657 0.004425 0.000834 0.005259 7.55163 -0.00000 8.30589 -0.023980 0.000000 -0.026932 17.49118 8.02780 8.30589 -0.023980 0.000000 -0.026932 12.36881 -0.00000 13.71748 0.003742 0.000000 -0.005045 2.42926 8.02780 13.71748 0.003742 0.000000 -0.005045 7.58670 -0.00000 9.86798 -0.013095 0.000000 0.009471 17.52625 8.02780 9.86798 -0.013095 0.000000 0.009471 10.93219 -0.00000 12.99730 -0.008017 0.000000 0.002454 0.99264 8.02780 12.99730 -0.008017 0.000000 0.002454 18.80823 -0.00000 13.85114 0.007411 0.000000 -0.018001 8.86868 8.02780 13.85114 0.007411 0.000000 -0.018001 0.74848 -0.00000 8.54398 -0.006573 0.000000 -0.002285 10.68803 8.02780 8.54398 -0.006573 0.000000 -0.002285 0.51307 -0.00000 13.83146 0.002679 0.000000 -0.009575 10.45262 8.02780 13.83146 0.002679 0.000000 -0.009575 19.03146 -0.00000 8.46877 0.022291 0.000000 0.016742 9.09191 8.02780 8.46877 0.022291 0.000000 0.016742 4.54414 2.70037 13.91174 0.012176 -0.003884 0.002989 4.54414 13.35523 13.91174 0.012176 0.003884 0.002989 14.48369 10.72817 13.91174 0.012176 -0.003884 0.002989 14.48369 5.32743 13.91174 0.012176 0.003884 0.002989 15.02983 2.63738 9.38206 -0.011950 0.002411 0.008423 15.02983 13.41822 9.38206 -0.011950 -0.002411 0.008423 5.09028 10.66518 9.38206 -0.011950 0.002411 0.008423 5.09028 5.39042 9.38206 -0.011950 -0.002411 0.008423 6.15262 2.59577 13.55294 0.035779 -0.016639 0.004497 6.15262 13.45983 13.55294 0.035779 0.016639 0.004497 16.09217 10.62357 13.55294 0.035779 -0.016639 0.004497 16.09217 5.43203 13.55294 0.035779 0.016639 0.004497 13.58243 2.10676 9.63539 0.006082 0.015252 0.004312 13.58243 13.94884 9.63539 0.006082 -0.015252 0.004312 3.64288 10.13456 9.63539 0.006082 0.015252 0.004312 3.64288 5.92104 9.63539 0.006082 -0.015252 0.004312 8.28157 4.95983 8.83565 0.014299 0.010876 -0.028149 8.28157 11.09577 8.83565 0.014299 -0.010876 -0.028149 18.22112 12.98763 8.83565 0.014299 0.010876 -0.028149 18.22112 3.06797 8.83565 0.014299 -0.010876 -0.028149 8.94536 6.18654 16.77367 0.006856 0.007264 -0.001394 8.94536 9.86906 16.77367 0.006856 -0.007264 -0.001394 18.88491 14.21434 16.77367 0.006856 0.007264 -0.001394 18.88491 1.84126 16.77367 0.006856 -0.007264 -0.001394 9.41894 5.80154 8.32342 -0.001550 0.004894 0.005502 9.41894 10.25406 8.32342 -0.001550 -0.004894 0.005502 19.35849 13.82934 8.32342 -0.001550 0.004894 0.005502 19.35849 2.22626 8.32342 -0.001550 -0.004894 0.005502 10.46006 6.72702 16.83396 -0.000188 -0.001414 -0.008625 10.46006 9.32858 16.83396 -0.000188 0.001414 -0.008625 0.52051 14.75482 16.83396 -0.000188 -0.001414 -0.008625 0.52051 1.30078 16.83396 -0.000188 0.001414 -0.008625 8.94313 1.96376 13.00243 -0.018767 -0.002252 0.022924 8.94313 14.09184 13.00243 -0.018767 0.002252 0.022924 18.88268 9.99156 13.00243 -0.018767 -0.002252 0.022924 18.88268 6.06404 13.00243 -0.018767 0.002252 0.022924 10.91984 1.29891 9.48274 -0.009117 0.005599 0.007555 10.91984 14.75669 9.48274 -0.009117 -0.005599 0.007555 0.98029 9.32671 9.48274 -0.009117 0.005599 0.007555 0.98029 6.72889 9.48274 -0.009117 -0.005599 0.007555 10.49111 2.20299 13.24013 0.012570 0.010910 0.003731 10.49111 13.85261 13.24013 0.012570 -0.010910 0.003731 0.55156 10.23079 13.24013 0.012570 0.010910 0.003731 0.55156 5.82481 13.24013 0.012570 -0.010910 0.003731 9.34365 1.22444 9.28858 0.016134 -0.000711 0.002106 9.34365 14.83116 9.28858 0.016134 0.000711 0.002106 19.28320 9.25224 9.28858 0.016134 -0.000711 0.002106 19.28320 6.80336 9.28858 0.016134 0.000711 0.002106 5.97293 1.86329 10.63377 -0.008110 0.012921 -0.008164 5.97293 14.19231 10.63377 -0.008110 -0.012921 -0.008164 15.91248 9.89109 10.63377 -0.008110 0.012921 -0.008164 15.91248 6.16451 10.63377 -0.008110 -0.012921 -0.008164 13.86388 1.85355 12.90239 0.013773 -0.027771 0.008870 13.86388 14.20205 12.90239 0.013773 0.027771 0.008870 3.92433 9.88135 12.90239 0.013773 -0.027771 0.008870 3.92433 6.17425 12.90239 0.013773 0.027771 0.008870 6.78655 3.19097 10.34552 0.010977 0.012949 -0.004850 6.78655 12.86463 10.34552 0.010977 -0.012949 -0.004850 16.72610 11.21877 10.34552 0.010977 0.012949 -0.004850 16.72610 4.83683 10.34552 0.010977 -0.012949 -0.004850 12.80276 2.93379 13.30552 0.000508 -0.002964 0.001967 12.80276 13.12181 13.30552 0.000508 0.002964 0.001967 2.86321 10.96159 13.30552 0.000508 -0.002964 0.001967 2.86321 5.09401 13.30552 0.000508 0.002964 0.001967 16.51665 -0.00000 14.50961 0.000899 0.000000 0.005534 6.57710 8.02780 14.50961 0.000899 0.000000 0.005534 3.18880 -0.00000 7.43066 0.042693 0.000000 -0.003202 13.12835 8.02780 7.43066 0.042693 0.000000 -0.003202 17.46691 -0.00000 15.78753 0.002777 0.000000 0.029192 7.52736 8.02780 15.78753 0.002777 0.000000 0.029192 1.90412 -0.00000 6.51242 -0.008702 0.000000 -0.026396 11.84367 8.02780 6.51242 -0.008702 0.000000 -0.026396 ----------------------------------------------------------------------------------- total drift: -0.088510 0.000000 0.025089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6102232909 eV energy without entropy= -1359.6102232909 energy(sigma->0) = -1359.61022329 d Force = 0.2287595E-02[ 0.175E-02, 0.283E-02] d Energy = 0.2517367E-02-0.230E-03 d Force = 0.6838613E+01[ 0.687E+01, 0.681E+01] d Ewald = 0.6838615E+01-0.144E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1451977E-01 (-0.7438036E+00) number of electron 1119.9999971 magnetization augmentation part 69.8078330 magnetization free energy = -0.134130239440E+04 energy without entropy= -0.134130239440E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1486230E-01 (-0.1635853E-01) number of electron 1119.9999971 magnetization augmentation part 69.8100613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8092 0.8092 free energy = -0.134131725670E+04 energy without entropy= -0.134131725670E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6421161E-03 (-0.4055462E-03) number of electron 1119.9999971 magnetization augmentation part 69.8095771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 1.0347 1.5488 free energy = -0.134131661458E+04 energy without entropy= -0.134131661458E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3659872E-03 (-0.3057785E-03) number of electron 1119.9999971 magnetization augmentation part 69.8085593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 2.0280 0.8621 0.8621 free energy = -0.134131624859E+04 energy without entropy= -0.134131624859E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1266057E-04 (-0.5778868E-04) number of electron 1119.9999971 magnetization augmentation part 69.8087879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 2.4347 0.9421 0.9421 0.8452 free energy = -0.134131623593E+04 energy without entropy= -0.134131623593E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2421599E-05 (-0.2247057E-04) number of electron 1119.9999971 magnetization augmentation part 69.8088722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 2.3841 0.9820 0.9820 1.0031 1.0031 free energy = -0.134131623835E+04 energy without entropy= -0.134131623835E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.3367415E-05 (-0.1886291E-05) number of electron 1119.9999971 magnetization augmentation part 69.8088722 magnetization free energy = -0.134131624172E+04 energy without entropy= -0.134131624172E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7442 2 -38.7442 3 -39.9173 4 -39.9173 5 -39.1543 6 -39.1543 7 -39.7014 8 -39.7014 9 -38.2364 10 -38.2364 11 -38.2364 12 -38.2364 13 -40.1860 14 -40.1860 15 -40.1860 16 -40.1860 17 -98.0988 18 -98.0988 19 -98.0988 20 -98.0988 21 -99.1306 22 -99.1306 23 -99.1306 24 -99.1306 25 -99.2011 26 -99.2011 27 -99.2011 28 -99.2011 29 -98.0307 30 -98.0307 31 -98.0307 32 -98.0307 33 -95.4043 34 -95.4043 35 -95.4043 36 -95.4043 37 -97.2509 38 -97.2509 39 -97.7006 40 -97.7006 41 -97.3995 42 -97.3995 43 -97.7806 44 -97.7806 45 -96.7595 46 -96.7595 47 -96.7595 48 -96.7595 49 -77.4789 50 -77.4789 51 -77.4789 52 -77.4789 53 -77.7537 54 -77.7537 55 -77.7537 56 -77.7537 57 -77.4179 58 -77.4179 59 -77.4179 60 -77.4179 61 -77.7903 62 -77.7903 63 -77.7903 64 -77.7903 65 -77.7508 66 -77.7508 67 -77.7508 68 -77.7508 69 -79.0969 70 -79.0969 71 -79.0969 72 -79.0969 73 -78.6770 74 -78.6770 75 -78.6770 76 -78.6770 77 -78.2725 78 -78.2725 79 -78.2725 80 -78.2725 81 -78.7106 82 -78.7106 83 -78.7106 84 -78.7106 85 -78.7817 86 -78.7817 87 -78.7817 88 -78.7817 89 -78.8236 90 -78.8236 91 -78.8236 92 -78.8236 93 -77.7878 94 -77.7878 95 -77.7878 96 -77.7878 97 -77.8912 98 -77.8912 99 -77.8912 100 -77.8912 101 -78.9256 102 -78.9256 103 -78.9256 104 -78.9256 105 -78.9819 106 -78.9819 107 -78.9819 108 -78.9819 109 -77.4684 110 -77.4684 111 -77.4684 112 -77.4684 113 -79.5458 114 -79.5458 115 -79.1112 116 -79.1112 117 -78.5222 118 -78.5222 119 -79.4545 120 -79.4545 121 -78.9024 122 -78.9024 123 -78.9024 124 -78.9024 125 -80.0233 126 -80.0233 127 -80.0233 128 -80.0233 129 -78.1885 130 -78.1885 131 -78.1885 132 -78.1885 133 -78.4586 134 -78.4586 135 -78.4586 136 -78.4586 137 -78.7819 138 -78.7819 139 -78.7819 140 -78.7819 141 -79.4928 142 -79.4928 143 -79.4928 144 -79.4928 145 -79.3492 146 -79.3492 147 -79.3492 148 -79.3492 149 -78.8627 150 -78.8627 151 -78.8627 152 -78.8627 153 -78.3035 154 -78.3035 155 -79.6469 156 -79.6469 157 -43.1117 158 -43.1117 159 -42.5911 160 -42.5911 161 -43.2726 162 -43.2726 163 -43.2726 164 -43.2726 165 -43.6655 166 -43.6655 167 -43.6655 168 -43.6655 169 -43.0009 170 -43.0009 171 -43.0009 172 -43.0009 173 -43.1115 174 -43.1115 175 -42.6119 176 -42.6119 177 -42.4111 178 -42.4111 179 -42.8772 180 -42.8772 181 -41.4602 182 -41.4602 183 -42.9036 184 -42.9036 185 -42.4507 186 -42.4507 187 -43.3676 188 -43.3676 189 -42.2319 190 -42.2319 191 -42.2319 192 -42.2319 193 -44.0247 194 -44.0247 195 -44.0247 196 -44.0247 197 -41.8939 198 -41.8939 199 -41.8939 200 -41.8939 201 -43.2999 202 -43.2999 203 -43.2999 204 -43.2999 205 -42.1216 206 -42.1216 207 -42.1216 208 -42.1216 209 -40.7119 210 -40.7119 211 -40.7119 212 -40.7119 213 -42.2645 214 -42.2645 215 -42.2645 216 -42.2645 217 -42.5950 218 -42.5950 219 -42.5950 220 -42.5950 221 -41.4178 222 -41.4178 223 -41.4178 224 -41.4178 225 -43.0183 226 -43.0183 227 -43.0183 228 -43.0183 229 -42.3983 230 -42.3983 231 -42.3983 232 -42.3983 233 -42.6283 234 -42.6283 235 -42.6283 236 -42.6283 237 -42.4700 238 -42.4700 239 -42.4700 240 -42.4700 241 -42.4421 242 -42.4421 243 -42.4421 244 -42.4421 245 -42.8196 246 -42.8196 247 -42.8196 248 -42.8196 249 -41.7660 250 -41.7660 251 -41.7660 252 -41.7660 253 -42.1915 254 -42.1915 255 -42.6143 256 -42.6143 257 -41.6487 258 -41.6487 259 -43.7755 260 -43.7755 E-fermi : -2.3006 XC(G=0): -3.9040 alpha+bet : -3.0760 Fermi energy: -2.3006107185 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8974 2.00000 2 -32.8974 2.00000 3 -32.8970 2.00000 4 -32.8970 2.00000 5 -32.6470 2.00000 6 -32.6470 2.00000 7 -32.3879 2.00000 8 -32.3879 2.00000 9 -31.8876 2.00000 10 -31.8876 2.00000 11 -31.4423 2.00000 12 -31.4423 2.00000 13 -30.9777 2.00000 14 -30.9777 2.00000 15 -30.9776 2.00000 16 -30.9776 2.00000 17 -27.7281 2.00000 18 -27.7276 2.00000 19 -27.7185 2.00000 20 -27.7180 2.00000 21 -27.5367 2.00000 22 -27.5361 2.00000 23 -27.5314 2.00000 24 -27.5308 2.00000 25 -26.5144 2.00000 26 -26.5138 2.00000 27 -26.4987 2.00000 28 -26.4982 2.00000 29 -26.4248 2.00000 30 -26.4243 2.00000 31 -26.4127 2.00000 32 -26.4122 2.00000 33 -24.6840 2.00000 34 -24.6837 2.00000 35 -24.6828 2.00000 36 -24.6826 2.00000 37 -24.3610 2.00000 38 -24.3607 2.00000 39 -24.3259 2.00000 40 -24.3259 2.00000 41 -24.0455 2.00000 42 -24.0436 2.00000 43 -24.0319 2.00000 44 -24.0312 2.00000 45 -24.0096 2.00000 46 -24.0090 2.00000 47 -24.0053 2.00000 48 -24.0042 2.00000 49 -23.8433 2.00000 50 -23.8431 2.00000 51 -23.8077 2.00000 52 -23.8072 2.00000 53 -23.7490 2.00000 54 -23.7450 2.00000 55 -23.7286 2.00000 56 -23.7251 2.00000 57 -23.5663 2.00000 58 -23.5617 2.00000 59 -23.5505 2.00000 60 -23.5423 2.00000 61 -23.4958 2.00000 62 -23.4837 2.00000 63 -23.4568 2.00000 64 -23.4483 2.00000 65 -23.4406 2.00000 66 -23.4334 2.00000 67 -23.4329 2.00000 68 -23.4307 2.00000 69 -23.4128 2.00000 70 -23.4079 2.00000 71 -23.4019 2.00000 72 -23.3984 2.00000 73 -23.3772 2.00000 74 -23.3715 2.00000 75 -23.3689 2.00000 76 -23.3561 2.00000 77 -23.3480 2.00000 78 -23.3458 2.00000 79 -23.3242 2.00000 80 -23.3214 2.00000 81 -23.2998 2.00000 82 -23.2995 2.00000 83 -23.2914 2.00000 84 -23.2885 2.00000 85 -23.2204 2.00000 86 -23.2194 2.00000 87 -23.1436 2.00000 88 -23.1431 2.00000 89 -23.1423 2.00000 90 -23.1420 2.00000 91 -22.9870 2.00000 92 -22.9870 2.00000 93 -22.9585 2.00000 94 -22.9584 2.00000 95 -22.9071 2.00000 96 -22.9071 2.00000 97 -22.8962 2.00000 98 -22.8962 2.00000 99 -22.8085 2.00000 100 -22.8085 2.00000 101 -22.5099 2.00000 102 -22.5088 2.00000 103 -22.4598 2.00000 104 -22.4573 2.00000 105 -22.4528 2.00000 106 -22.4522 2.00000 107 -22.3811 2.00000 108 -22.3800 2.00000 109 -22.2903 2.00000 110 -22.2868 2.00000 111 -22.2768 2.00000 112 -22.2757 2.00000 113 -22.2750 2.00000 114 -22.2724 2.00000 115 -22.2219 2.00000 116 -22.2205 2.00000 117 -22.0635 2.00000 118 -22.0631 2.00000 119 -22.0626 2.00000 120 -22.0622 2.00000 121 -21.9420 2.00000 122 -21.9420 2.00000 123 -21.9416 2.00000 124 -21.9416 2.00000 125 -17.3611 2.00000 126 -17.3611 2.00000 127 -17.2983 2.00000 128 -17.2981 2.00000 129 -17.0603 2.00000 130 -17.0603 2.00000 131 -16.9508 2.00000 132 -16.9508 2.00000 133 -16.4526 2.00000 134 -16.4526 2.00000 135 -16.4524 2.00000 136 -16.4524 2.00000 137 -16.4039 2.00000 138 -16.4039 2.00000 139 -16.4039 2.00000 140 -16.4037 2.00000 141 -16.3984 2.00000 142 -16.3984 2.00000 143 -16.3426 2.00000 144 -16.3426 2.00000 145 -16.3032 2.00000 146 -16.3032 2.00000 147 -16.1780 2.00000 148 -16.1780 2.00000 149 -16.1613 2.00000 150 -16.1613 2.00000 151 -16.1568 2.00000 152 -16.1567 2.00000 153 -16.0945 2.00000 154 -16.0944 2.00000 155 -15.9379 2.00000 156 -15.9379 2.00000 157 -15.8376 2.00000 158 -15.8375 2.00000 159 -15.7961 2.00000 160 -15.7960 2.00000 161 -15.4353 2.00000 162 -15.4353 2.00000 163 -15.3649 2.00000 164 -15.3649 2.00000 165 -15.3187 2.00000 166 -15.3186 2.00000 167 -15.2717 2.00000 168 -15.2713 2.00000 169 -15.1526 2.00000 170 -15.1525 2.00000 171 -15.0163 2.00000 172 -15.0162 2.00000 173 -14.8586 2.00000 174 -14.8582 2.00000 175 -14.7961 2.00000 176 -14.7959 2.00000 177 -14.5760 2.00000 178 -14.5760 2.00000 179 -14.5729 2.00000 180 -14.5723 2.00000 181 -14.5140 2.00000 182 -14.5137 2.00000 183 -14.5122 2.00000 184 -14.5120 2.00000 185 -14.3319 2.00000 186 -14.3315 2.00000 187 -14.3076 2.00000 188 -14.3073 2.00000 189 -13.6117 2.00000 190 -13.6081 2.00000 191 -13.4320 2.00000 192 -13.4205 2.00000 193 -13.3850 2.00000 194 -13.3804 2.00000 195 -13.1812 2.00000 196 -13.1643 2.00000 197 -12.5990 2.00000 198 -12.5869 2.00000 199 -12.4908 2.00000 200 -12.4837 2.00000 201 -12.4221 2.00000 202 -12.4201 2.00000 203 -12.3778 2.00000 204 -12.3768 2.00000 205 -12.3640 2.00000 206 -12.3532 2.00000 207 -12.2601 2.00000 208 -12.2569 2.00000 209 -12.1716 2.00000 210 -12.1646 2.00000 211 -12.1573 2.00000 212 -12.1554 2.00000 213 -12.0210 2.00000 214 -12.0186 2.00000 215 -11.9683 2.00000 216 -11.9634 2.00000 217 -11.9001 2.00000 218 -11.8998 2.00000 219 -11.8883 2.00000 220 -11.8828 2.00000 221 -11.8068 2.00000 222 -11.8011 2.00000 223 -11.6059 2.00000 224 -11.6057 2.00000 225 -11.5797 2.00000 226 -11.5753 2.00000 227 -11.5575 2.00000 228 -11.5445 2.00000 229 -11.3108 2.00000 230 -11.3017 2.00000 231 -11.2900 2.00000 232 -11.2835 2.00000 233 -11.2825 2.00000 234 -11.2621 2.00000 235 -11.2086 2.00000 236 -11.1935 2.00000 237 -11.1830 2.00000 238 -11.1721 2.00000 239 -11.1639 2.00000 240 -11.1499 2.00000 241 -11.1332 2.00000 242 -11.1330 2.00000 243 -11.1035 2.00000 244 -11.0621 2.00000 245 -10.9343 2.00000 246 -10.9286 2.00000 247 -10.8804 2.00000 248 -10.8780 2.00000 249 -10.8468 2.00000 250 -10.8318 2.00000 251 -10.8165 2.00000 252 -10.8151 2.00000 253 -10.7616 2.00000 254 -10.7528 2.00000 255 -10.6994 2.00000 256 -10.6926 2.00000 257 -10.6920 2.00000 258 -10.6689 2.00000 259 -10.6089 2.00000 260 -10.6076 2.00000 261 -10.5889 2.00000 262 -10.5761 2.00000 263 -10.5625 2.00000 264 -10.5567 2.00000 265 -10.5543 2.00000 266 -10.5528 2.00000 267 -10.4459 2.00000 268 -10.4215 2.00000 269 -10.3487 2.00000 270 -10.3486 2.00000 271 -10.1287 2.00000 272 -10.1135 2.00000 273 -10.0624 2.00000 274 -10.0551 2.00000 275 -9.9717 2.00000 276 -9.9715 2.00000 277 -9.9670 2.00000 278 -9.9541 2.00000 279 -9.8461 2.00000 280 -9.8429 2.00000 281 -9.8325 2.00000 282 -9.8297 2.00000 283 -9.5791 2.00000 284 -9.5663 2.00000 285 -9.4946 2.00000 286 -9.4903 2.00000 287 -9.4896 2.00000 288 -9.4758 2.00000 289 -9.4682 2.00000 290 -9.4495 2.00000 291 -9.4245 2.00000 292 -9.4158 2.00000 293 -9.3693 2.00000 294 -9.3662 2.00000 295 -9.3488 2.00000 296 -9.3365 2.00000 297 -9.2916 2.00000 298 -9.2868 2.00000 299 -9.2421 2.00000 300 -9.2335 2.00000 301 -9.2170 2.00000 302 -9.2168 2.00000 303 -9.2048 2.00000 304 -9.1953 2.00000 305 -9.1267 2.00000 306 -9.1192 2.00000 307 -8.9177 2.00000 308 -8.8974 2.00000 309 -8.8696 2.00000 310 -8.8649 2.00000 311 -8.8348 2.00000 312 -8.8321 2.00000 313 -8.7630 2.00000 314 -8.7582 2.00000 315 -8.7489 2.00000 316 -8.7216 2.00000 317 -8.6990 2.00000 318 -8.6698 2.00000 319 -8.6427 2.00000 320 -8.5995 2.00000 321 -8.5869 2.00000 322 -8.5849 2.00000 323 -8.5065 2.00000 324 -8.5050 2.00000 325 -8.4729 2.00000 326 -8.4620 2.00000 327 -8.3938 2.00000 328 -8.3846 2.00000 329 -8.2790 2.00000 330 -8.2606 2.00000 331 -8.2371 2.00000 332 -8.2259 2.00000 333 -8.1862 2.00000 334 -8.1633 2.00000 335 -8.1544 2.00000 336 -8.1362 2.00000 337 -8.0940 2.00000 338 -8.0728 2.00000 339 -7.9925 2.00000 340 -7.9078 2.00000 341 -7.8602 2.00000 342 -7.8107 2.00000 343 -7.8017 2.00000 344 -7.7761 2.00000 345 -7.7521 2.00000 346 -7.7446 2.00000 347 -7.6130 2.00000 348 -7.5932 2.00000 349 -7.5683 2.00000 350 -7.5612 2.00000 351 -7.5316 2.00000 352 -7.5302 2.00000 353 -7.4638 2.00000 354 -7.4522 2.00000 355 -7.4124 2.00000 356 -7.3714 2.00000 357 -7.3628 2.00000 358 -7.3560 2.00000 359 -7.3202 2.00000 360 -7.3056 2.00000 361 -7.2831 2.00000 362 -7.2659 2.00000 363 -7.2086 2.00000 364 -7.1988 2.00000 365 -7.1819 2.00000 366 -7.1818 2.00000 367 -7.1515 2.00000 368 -7.1313 2.00000 369 -7.1301 2.00000 370 -7.1251 2.00000 371 -7.1076 2.00000 372 -7.0679 2.00000 373 -7.0018 2.00000 374 -7.0011 2.00000 375 -7.0010 2.00000 376 -6.9994 2.00000 377 -6.9783 2.00000 378 -6.9271 2.00000 379 -6.9190 2.00000 380 -6.9072 2.00000 381 -6.8949 2.00000 382 -6.8769 2.00000 383 -6.8582 2.00000 384 -6.8503 2.00000 385 -6.8466 2.00000 386 -6.8440 2.00000 387 -6.8171 2.00000 388 -6.8061 2.00000 389 -6.7997 2.00000 390 -6.7838 2.00000 391 -6.7724 2.00000 392 -6.7525 2.00000 393 -6.6475 2.00000 394 -6.6361 2.00000 395 -6.6246 2.00000 396 -6.6099 2.00000 397 -6.6087 2.00000 398 -6.6084 2.00000 399 -6.5951 2.00000 400 -6.5737 2.00000 401 -6.5636 2.00000 402 -6.5536 2.00000 403 -6.4329 2.00000 404 -6.4302 2.00000 405 -6.4221 2.00000 406 -6.4162 2.00000 407 -6.3863 2.00000 408 -6.3803 2.00000 409 -6.3542 2.00000 410 -6.3484 2.00000 411 -6.3348 2.00000 412 -6.3053 2.00000 413 -6.2908 2.00000 414 -6.2810 2.00000 415 -6.2186 2.00000 416 -6.2103 2.00000 417 -6.1968 2.00000 418 -6.1926 2.00000 419 -6.1838 2.00000 420 -6.1703 2.00000 421 -6.1686 2.00000 422 -6.1297 2.00000 423 -6.1288 2.00000 424 -6.0877 2.00000 425 -6.0570 2.00000 426 -6.0443 2.00000 427 -5.9890 2.00000 428 -5.9734 2.00000 429 -5.9696 2.00000 430 -5.9521 2.00000 431 -5.9464 2.00000 432 -5.9351 2.00000 433 -5.9252 2.00000 434 -5.9070 2.00000 435 -5.8751 2.00000 436 -5.8701 2.00000 437 -5.8392 2.00000 438 -5.8370 2.00000 439 -5.8367 2.00000 440 -5.8176 2.00000 441 -5.8138 2.00000 442 -5.8044 2.00000 443 -5.7918 2.00000 444 -5.7917 2.00000 445 -5.7863 2.00000 446 -5.7693 2.00000 447 -5.7591 2.00000 448 -5.7558 2.00000 449 -5.7228 2.00000 450 -5.7188 2.00000 451 -5.7025 2.00000 452 -5.7011 2.00000 453 -5.6593 2.00000 454 -5.6572 2.00000 455 -5.6495 2.00000 456 -5.6489 2.00000 457 -5.6085 2.00000 458 -5.5913 2.00000 459 -5.5738 2.00000 460 -5.5614 2.00000 461 -5.5273 2.00000 462 -5.5137 2.00000 463 -5.4737 2.00000 464 -5.4693 2.00000 465 -5.4511 2.00000 466 -5.4500 2.00000 467 -5.4318 2.00000 468 -5.3917 2.00000 469 -5.3829 2.00000 470 -5.3700 2.00000 471 -5.3664 2.00000 472 -5.3573 2.00000 473 -5.3376 2.00000 474 -5.3371 2.00000 475 -5.3272 2.00000 476 -5.3272 2.00000 477 -5.2681 2.00000 478 -5.2658 2.00000 479 -5.2638 2.00000 480 -5.2561 2.00000 481 -5.2448 2.00000 482 -5.2285 2.00000 483 -5.2126 2.00000 484 -5.2024 2.00000 485 -5.2000 2.00000 486 -5.1859 2.00000 487 -5.1700 2.00000 488 -5.1605 2.00000 489 -5.1574 2.00000 490 -5.1568 2.00000 491 -5.1428 2.00000 492 -5.1351 2.00000 493 -5.1281 2.00000 494 -5.1111 2.00000 495 -5.1019 2.00000 496 -5.1003 2.00000 497 -5.0758 2.00000 498 -5.0673 2.00000 499 -5.0514 2.00000 500 -5.0501 2.00000 501 -5.0314 2.00000 502 -5.0298 2.00000 503 -5.0239 2.00000 504 -5.0088 2.00000 505 -4.9956 2.00000 506 -4.9922 2.00000 507 -4.9624 2.00000 508 -4.9339 2.00000 509 -4.8797 2.00000 510 -4.8695 2.00000 511 -4.8610 2.00000 512 -4.8586 2.00000 513 -4.8019 2.00000 514 -4.8006 2.00000 515 -4.6925 2.00000 516 -4.6924 2.00000 517 -4.6827 2.00000 518 -4.6780 2.00000 519 -4.5051 2.00000 520 -4.5050 2.00000 521 -4.4271 2.00000 522 -4.4258 2.00000 523 -4.4077 2.00000 524 -4.4036 2.00000 525 -4.3193 2.00000 526 -4.3152 2.00000 527 -4.2777 2.00000 528 -4.2666 2.00000 529 -4.2353 2.00000 530 -4.2332 2.00000 531 -4.1997 2.00000 532 -4.1955 2.00000 533 -4.1719 2.00000 534 -4.1624 2.00000 535 -4.1116 2.00000 536 -4.1024 2.00000 537 -4.0377 2.00000 538 -4.0359 2.00000 539 -4.0322 2.00000 540 -4.0300 2.00000 541 -3.9985 2.00000 542 -3.9889 2.00000 543 -3.9867 2.00000 544 -3.9775 2.00000 545 -3.8949 2.00000 546 -3.8915 2.00000 547 -3.7196 2.00000 548 -3.7154 2.00000 549 -3.5480 2.00000 550 -3.5460 2.00000 551 -3.4338 2.00000 552 -3.4335 2.00000 553 -3.3633 2.00000 554 -3.3605 2.00000 555 -3.2513 2.00000 556 -3.2502 2.00000 557 -3.0653 2.00000 558 -3.0644 2.00000 559 -2.5511 2.00000 560 -2.5507 2.00000 561 -0.0653 0.00000 562 0.2850 0.00000 563 0.4000 0.00000 564 0.6747 0.00000 565 0.7357 0.00000 566 0.8208 0.00000 567 0.8896 0.00000 568 1.0786 0.00000 569 1.3092 0.00000 570 1.3919 0.00000 571 1.4253 0.00000 572 1.6203 0.00000 573 1.7238 0.00000 574 1.7649 0.00000 575 1.7726 0.00000 576 1.7765 0.00000 577 1.8882 0.00000 578 1.8999 0.00000 579 1.9145 0.00000 580 2.0131 0.00000 581 2.0284 0.00000 582 2.1168 0.00000 583 2.1482 0.00000 584 2.1885 0.00000 585 2.2366 0.00000 586 2.3338 0.00000 587 2.3534 0.00000 588 2.4269 0.00000 589 2.4354 0.00000 590 2.4468 0.00000 591 2.4561 0.00000 592 2.5504 0.00000 593 2.5548 0.00000 594 2.5775 0.00000 595 2.6203 0.00000 596 2.6446 0.00000 597 2.6639 0.00000 598 2.7252 0.00000 599 2.7409 0.00000 600 2.7448 0.00000 601 2.8191 0.00000 602 2.8298 0.00000 603 2.8313 0.00000 604 2.8714 0.00000 605 2.9072 0.00000 606 2.9228 0.00000 607 2.9447 0.00000 608 2.9601 0.00000 609 2.9623 0.00000 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-0.018956 -0.000042 12.80350 13.12014 13.30707 0.009010 0.018956 -0.000042 2.86395 10.96326 13.30707 0.009010 -0.018956 -0.000042 2.86395 5.09234 13.30707 0.009010 0.018956 -0.000042 16.51738 -0.00000 14.50948 -0.030983 0.000000 -0.009945 6.57783 8.02780 14.50948 -0.030983 -0.000000 -0.009945 3.18783 -0.00000 7.43042 0.060098 0.000000 -0.013302 13.12738 8.02780 7.43042 0.060098 -0.000000 -0.013302 17.46807 -0.00000 15.78513 0.006165 0.000000 0.039714 7.52852 8.02780 15.78513 0.006165 0.000000 0.039714 1.90323 -0.00000 6.51117 -0.004585 0.000000 -0.039203 11.84278 8.02780 6.51117 -0.004585 -0.000000 -0.039203 ----------------------------------------------------------------------------------- total drift: -0.070028 0.000000 0.037799 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6114731632 eV energy without entropy= -1359.6114731632 energy(sigma->0) = -1359.61147316 d Force = 0.1044495E-02[-0.140E-02, 0.349E-02] d Energy = 0.1249872E-02-0.205E-03 d Force = 0.1385931E+02[ 0.140E+02, 0.137E+02] d Ewald = 0.1385931E+02-0.472E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5544060E-03 (-0.9721341E-01) number of electron 1119.9999969 magnetization augmentation part 69.8071707 magnetization free energy = -0.134131568395E+04 energy without entropy= -0.134131568395E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2038392E-02 (-0.2218752E-02) number of electron 1119.9999969 magnetization augmentation part 69.8078415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9275 0.9275 free energy = -0.134131772234E+04 energy without entropy= -0.134131772234E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9310410E-04 (-0.5513855E-04) number of electron 1119.9999969 magnetization augmentation part 69.8077204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 1.0546 1.6591 free energy = -0.134131762924E+04 energy without entropy= -0.134131762924E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2333683E-04 (-0.3285075E-04) number of electron 1119.9999969 magnetization augmentation part 69.8074026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.9712 0.9262 0.9262 free energy = -0.134131760590E+04 energy without entropy= -0.134131760590E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4359041E-05 (-0.5824467E-05) number of electron 1119.9999969 magnetization augmentation part 69.8074026 magnetization free energy = -0.134131761026E+04 energy without entropy= -0.134131761026E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7457 2 -38.7457 3 -39.9187 4 -39.9187 5 -39.1540 6 -39.1540 7 -39.7019 8 -39.7019 9 -38.2380 10 -38.2380 11 -38.2380 12 -38.2380 13 -40.1861 14 -40.1861 15 -40.1861 16 -40.1861 17 -98.1003 18 -98.1003 19 -98.1003 20 -98.1003 21 -99.1324 22 -99.1324 23 -99.1324 24 -99.1324 25 -99.2021 26 -99.2021 27 -99.2021 28 -99.2021 29 -98.0312 30 -98.0312 31 -98.0312 32 -98.0312 33 -95.4049 34 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5.34025 12.57304 0.016812 -0.030621 -0.007627 17.45595 -0.00000 14.79630 0.028594 -0.000000 -0.010151 7.51640 8.02780 14.79630 0.028594 -0.000000 -0.010151 2.17432 -0.00000 7.44383 -0.053992 -0.000000 0.024862 12.11387 8.02780 7.44383 -0.053992 -0.000000 0.024862 19.62765 -0.00000 11.21047 0.004012 -0.000000 -0.010028 9.68810 8.02780 11.21047 0.004012 -0.000000 -0.010028 10.61636 -0.00000 15.73509 -0.032664 -0.000000 0.032655 0.67681 8.02780 15.73509 -0.032664 -0.000000 0.032655 14.64632 4.02471 11.62767 -0.008901 -0.019441 0.000165 14.64632 12.03089 11.62767 -0.008901 0.019441 0.000165 4.70677 12.05251 11.62767 -0.008901 -0.019441 0.000165 4.70677 4.00309 11.62767 -0.008901 0.019441 0.000165 9.97707 3.24144 10.96984 0.013470 0.011918 0.004330 9.97707 12.81416 10.96984 0.013470 -0.011918 0.004330 0.03752 11.26924 10.96984 0.013470 0.011918 0.004330 0.03752 4.78636 10.96984 0.013470 -0.011918 0.004330 10.68214 4.62969 15.37297 -0.005245 -0.001414 0.003284 10.68214 11.42591 15.37297 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0.013918 4.54898 2.69966 13.90994 -0.000058 -0.003209 0.005389 4.54898 13.35594 13.90994 -0.000058 0.003209 0.005389 14.48853 10.72746 13.90994 -0.000058 -0.003209 0.005389 14.48853 5.32814 13.90994 -0.000058 0.003209 0.005389 15.02899 2.63677 9.38596 0.004845 -0.000681 0.000857 15.02899 13.41883 9.38596 0.004845 0.000681 0.000857 5.08944 10.66457 9.38596 0.004845 -0.000681 0.000857 5.08944 5.39103 9.38596 0.004845 0.000681 0.000857 6.15544 2.59154 13.55023 0.041672 -0.006346 -0.002085 6.15544 13.46406 13.55023 0.041672 0.006346 -0.002085 16.09499 10.61934 13.55023 0.041672 -0.006346 -0.002085 16.09499 5.43626 13.55023 0.041672 0.006346 -0.002085 13.58047 2.10933 9.63564 0.005273 0.013644 0.003896 13.58047 13.94627 9.63564 0.005273 -0.013644 0.003896 3.64092 10.13713 9.63564 0.005273 0.013644 0.003896 3.64092 5.91847 9.63564 0.005273 -0.013644 0.003896 8.28472 4.95690 8.83452 -0.000862 -0.009193 -0.010004 8.28472 11.09870 8.83452 -0.000862 0.009193 -0.010004 18.22427 12.98470 8.83452 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0.003655 10.91916 14.75716 9.48527 -0.018227 -0.006775 0.003655 0.97961 9.32624 9.48527 -0.018227 0.006775 0.003655 0.97961 6.72936 9.48527 -0.018227 -0.006775 0.003655 10.49584 2.20395 13.24110 0.021813 0.014361 0.013303 10.49584 13.85165 13.24110 0.021813 -0.014361 0.013303 0.55629 10.23175 13.24110 0.021813 0.014361 0.013303 0.55629 5.82385 13.24110 0.021813 -0.014361 0.013303 9.34263 1.22440 9.28938 0.020830 0.002714 0.001178 9.34263 14.83120 9.28938 0.020830 -0.002714 0.001178 19.28218 9.25220 9.28938 0.020830 0.002714 0.001178 19.28218 6.80340 9.28938 0.020830 -0.002714 0.001178 5.97240 1.86240 10.63228 0.004277 0.017477 -0.007994 5.97240 14.19320 10.63228 0.004277 -0.017477 -0.007994 15.91195 9.89020 10.63228 0.004277 0.017477 -0.007994 15.91195 6.16540 10.63228 0.004277 -0.017477 -0.007994 13.86632 1.85342 12.90333 -0.013602 0.003141 0.007689 13.86632 14.20218 12.90333 -0.013602 -0.003141 0.007689 3.92677 9.88122 12.90333 -0.013602 0.003141 0.007689 3.92677 6.17438 12.90333 -0.013602 -0.003141 0.007689 6.78758 3.19172 10.34375 -0.008355 -0.008367 -0.001187 6.78758 12.86388 10.34375 -0.008355 0.008367 -0.001187 16.72713 11.21952 10.34375 -0.008355 -0.008367 -0.001187 16.72713 4.83608 10.34375 -0.008355 0.008367 -0.001187 12.80383 2.93591 13.30762 0.009844 -0.021173 -0.000024 12.80383 13.11969 13.30762 0.009844 0.021173 -0.000024 2.86428 10.96371 13.30762 0.009844 -0.021173 -0.000024 2.86428 5.09189 13.30762 0.009844 0.021173 -0.000024 16.51741 -0.00000 14.50935 -0.022922 -0.000000 -0.010907 6.57786 8.02780 14.50935 -0.022922 -0.000000 -0.010907 3.18795 -0.00000 7.43023 0.036343 -0.000000 -0.012882 13.12750 8.02780 7.43023 0.036343 -0.000000 -0.012882 17.46853 -0.00000 15.78459 0.008415 -0.000000 0.021376 7.52898 8.02780 15.78459 0.008415 -0.000000 0.021376 1.90287 -0.00000 6.51043 -0.000254 -0.000000 -0.023884 11.84242 8.02780 6.51043 -0.000254 -0.000000 -0.023884 ----------------------------------------------------------------------------------- total drift: -0.093813 0.000000 0.045569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6135911621 eV energy without entropy= -1359.6135911621 energy(sigma->0) = -1359.61359116 d Force = 0.2089854E-02[ 0.156E-02, 0.262E-02] d Energy = 0.2117999E-02-0.281E-04 d Force = 0.5278509E+01[ 0.529E+01, 0.526E+01] d Ewald = 0.5278509E+01 0.193E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002118 1 .order -0.002090 -0.002622 -0.001558 (g-gl).g = 0.168E-01 g.g = 0.197E-01 gl.gl = 0.135E-01 g(Force) = 0.197E-01 g(Stress)= 0.000E+00 ortho =-0.252E-02 gamma = 1.24518 trial = 0.15858 opt step = 0.39057 (harmonic = 0.39057) maximal distance =0.00524398 next E = -1359.614702 (d E = -0.00323) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4116211E-02 (-0.2075425E+00) number of electron 1119.9999966 magnetization augmentation part 69.8048175 magnetization free energy = -0.134131348969E+04 energy without entropy= -0.134131348969E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4333550E-02 (-0.4736089E-02) number of electron 1119.9999966 magnetization augmentation part 69.8059999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 0.9324 free energy = -0.134131782324E+04 energy without entropy= -0.134131782324E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2021693E-03 (-0.1181526E-03) number of electron 1119.9999966 magnetization augmentation part 69.8057400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 1.0499 1.6647 free energy = -0.134131762107E+04 energy without entropy= -0.134131762107E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6367566E-04 (-0.7079823E-04) number of electron 1119.9999966 magnetization augmentation part 69.8052385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.9751 0.9238 0.9238 free energy = -0.134131755740E+04 energy without entropy= -0.134131755740E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5977054E-06 (-0.1277277E-04) number of electron 1119.9999966 magnetization augmentation part 69.8052739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.3245 0.8909 0.9946 0.9946 free energy = -0.134131755799E+04 energy without entropy= -0.134131755799E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5398178E-05 (-0.3938607E-05) number of electron 1119.9999966 magnetization augmentation part 69.8052739 magnetization free energy = -0.134131756339E+04 energy without entropy= -0.134131756339E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7477 2 -38.7477 3 -39.9194 4 -39.9194 5 -39.1522 6 -39.1522 7 -39.7023 8 -39.7023 9 -38.2403 10 -38.2403 11 -38.2403 12 -38.2403 13 -40.1861 14 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15.78379 0.011426 0.000000 -0.005581 1.90236 -0.00000 6.50934 0.005741 0.000000 -0.001597 11.84191 8.02780 6.50934 0.005741 0.000000 -0.001597 ----------------------------------------------------------------------------------- total drift: -0.068717 0.000000 0.045554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6146423885 eV energy without entropy= -1359.6146423885 energy(sigma->0) = -1359.61464239 d Force = 0.9964758E-03[-0.286E-03, 0.228E-02] d Energy = 0.1051226E-02-0.548E-04 d Force = 0.7772427E+01[ 0.780E+01, 0.774E+01] d Ewald = 0.7772427E+01-0.840E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8485016E-03 (-0.1639685E-01) number of electron 1119.9999965 magnetization augmentation part 69.8030523 magnetization free energy = -0.134131840649E+04 energy without entropy= -0.134131840649E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3281402E-03 (-0.4183634E-03) number of electron 1119.9999965 magnetization augmentation part 69.8037169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9830 0.9830 free energy = -0.134131873463E+04 energy without entropy= -0.134131873463E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2460949E-04 (-0.1518941E-04) number of electron 1119.9999965 magnetization augmentation part 69.8035200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 1.0852 1.5421 free energy = -0.134131871003E+04 energy without entropy= -0.134131871003E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4367757E-05 (-0.7029083E-05) number of electron 1119.9999965 magnetization augmentation part 69.8035200 magnetization free energy = -0.134131870566E+04 energy without entropy= -0.134131870566E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7474 2 -38.7474 3 -39.9193 4 -39.9193 5 -39.1520 6 -39.1520 7 -39.7031 8 -39.7031 9 -38.2403 10 -38.2403 11 -38.2403 12 -38.2403 13 -40.1855 14 -40.1855 15 -40.1855 16 -40.1855 17 -98.1048 18 -98.1048 19 -98.1048 20 -98.1048 21 -99.1343 22 -99.1343 23 -99.1343 24 -99.1343 25 -99.2035 26 -99.2035 27 -99.2035 28 -99.2035 29 -98.0326 30 -98.0326 31 -98.0326 32 -98.0326 33 -95.4063 34 -95.4063 35 -95.4063 36 -95.4063 37 -97.2559 38 -97.2559 39 -97.7042 40 -97.7042 41 -97.3953 42 -97.3953 43 -97.7741 44 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-0.000165 16.72739 11.21967 10.34290 -0.021210 -0.017956 -0.000165 16.72739 4.83593 10.34290 -0.021210 0.017956 -0.000165 12.80454 2.93648 13.30860 0.013074 -0.023563 -0.003057 12.80454 13.11912 13.30860 0.013074 0.023563 -0.003057 2.86499 10.96428 13.30860 0.013074 -0.023563 -0.003057 2.86499 5.09132 13.30860 0.013074 0.023563 -0.003057 16.51733 -0.00000 14.50900 0.003445 0.000000 -0.007987 6.57778 8.02780 14.50900 0.003445 0.000000 -0.007987 3.18817 -0.00000 7.42977 -0.013000 0.000000 -0.010236 13.12772 8.02780 7.42977 -0.013000 0.000000 -0.010236 17.46947 -0.00000 15.78355 0.011515 0.000000 -0.000687 7.52992 8.02780 15.78355 0.011515 0.000000 -0.000687 1.90229 -0.00000 6.50907 0.005415 0.000000 0.002097 11.84184 8.02780 6.50907 0.005415 0.000000 0.002097 ----------------------------------------------------------------------------------- total drift: -0.094658 0.000000 0.044502 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6161328924 eV energy without entropy= -1359.6161328924 energy(sigma->0) = -1359.61613289 d Force = 0.1448639E-02[ 0.110E-02, 0.180E-02] d Energy = 0.1490504E-02-0.419E-04 d Force = 0.2483382E+01[ 0.248E+01, 0.248E+01] d Ewald = 0.2483381E+01 0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001491 1 .order -0.001449 -0.001799 -0.001099 (g-gl).g = 0.524E-02 g.g = 0.910E-02 gl.gl = 0.197E-01 g(Force) = 0.910E-02 g(Stress)= 0.000E+00 ortho =-0.123E-02 gamma = 0.26628 trial = 0.20498 opt step = 0.39517 (harmonic = 0.52677) maximal distance =0.00179801 next E = -1359.616676 (d E = -0.00203) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1939014E-03 (-0.1408315E-01) number of electron 1119.9999964 magnetization augmentation part 69.8010821 magnetization free energy = -0.134131890393E+04 energy without entropy= -0.134131890393E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2757824E-03 (-0.3646565E-03) number of electron 1119.9999964 magnetization augmentation part 69.8017657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9919 0.9919 free energy = -0.134131917971E+04 energy without entropy= -0.134131917971E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2488488E-04 (-0.1386723E-04) number of electron 1119.9999964 magnetization augmentation part 69.8016111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3149 1.0571 1.5728 free energy = -0.134131915482E+04 energy without entropy= -0.134131915482E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5153954E-05 (-0.6718142E-05) number of electron 1119.9999964 magnetization augmentation part 69.8016111 magnetization free energy = -0.134131914967E+04 energy without entropy= -0.134131914967E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7465 2 -38.7465 3 -39.9190 4 -39.9190 5 -39.1523 6 -39.1523 7 -39.7045 8 -39.7045 9 -38.2398 10 -38.2398 11 -38.2398 12 -38.2398 13 -40.1848 14 -40.1848 15 -40.1848 16 -40.1848 17 -98.1074 18 -98.1074 19 -98.1074 20 -98.1074 21 -99.1345 22 -99.1345 23 -99.1345 24 -99.1345 25 -99.2044 26 -99.2044 27 -99.2044 28 -99.2044 29 -98.0329 30 -98.0329 31 -98.0329 32 -98.0329 33 -95.4062 34 -95.4062 35 -95.4062 36 -95.4062 37 -97.2562 38 -97.2562 39 -97.7033 40 -97.7033 41 -97.3959 42 -97.3959 43 -97.7726 44 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-80.0231 126 -80.0231 127 -80.0231 128 -80.0231 129 -78.1855 130 -78.1855 131 -78.1855 132 -78.1855 133 -78.4632 134 -78.4632 135 -78.4632 136 -78.4632 137 -78.7745 138 -78.7745 139 -78.7745 140 -78.7745 141 -79.4895 142 -79.4895 143 -79.4895 144 -79.4895 145 -79.3449 146 -79.3449 147 -79.3449 148 -79.3449 149 -78.8612 150 -78.8612 151 -78.8612 152 -78.8612 153 -78.3032 154 -78.3032 155 -79.6405 156 -79.6405 157 -43.1109 158 -43.1109 159 -42.5995 160 -42.5995 161 -43.2680 162 -43.2680 163 -43.2680 164 -43.2680 165 -43.6638 166 -43.6638 167 -43.6638 168 -43.6638 169 -43.0125 170 -43.0125 171 -43.0125 172 -43.0125 173 -43.0946 174 -43.0946 175 -42.6181 176 -42.6181 177 -42.3902 178 -42.3902 179 -42.8713 180 -42.8713 181 -41.4645 182 -41.4645 183 -42.8847 184 -42.8847 185 -42.4570 186 -42.4570 187 -43.3848 188 -43.3848 189 -42.2330 190 -42.2330 191 -42.2330 192 -42.2330 193 -44.0238 194 -44.0238 195 -44.0238 196 -44.0238 197 -41.8636 198 -41.8636 199 -41.8636 200 -41.8636 201 -43.3092 202 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2.00000 6 -32.6486 2.00000 7 -32.3909 2.00000 8 -32.3909 2.00000 9 -31.8857 2.00000 10 -31.8857 2.00000 11 -31.4445 2.00000 12 -31.4445 2.00000 13 -30.9809 2.00000 14 -30.9809 2.00000 15 -30.9808 2.00000 16 -30.9808 2.00000 17 -27.7209 2.00000 18 -27.7204 2.00000 19 -27.7112 2.00000 20 -27.7107 2.00000 21 -27.5328 2.00000 22 -27.5321 2.00000 23 -27.5275 2.00000 24 -27.5268 2.00000 25 -26.5188 2.00000 26 -26.5182 2.00000 27 -26.5029 2.00000 28 -26.5023 2.00000 29 -26.4376 2.00000 30 -26.4370 2.00000 31 -26.4257 2.00000 32 -26.4252 2.00000 33 -24.6876 2.00000 34 -24.6874 2.00000 35 -24.6865 2.00000 36 -24.6863 2.00000 37 -24.3511 2.00000 38 -24.3508 2.00000 39 -24.3128 2.00000 40 -24.3128 2.00000 41 -24.0467 2.00000 42 -24.0452 2.00000 43 -24.0238 2.00000 44 -24.0231 2.00000 45 -24.0056 2.00000 46 -24.0049 2.00000 47 -24.0017 2.00000 48 -24.0008 2.00000 49 -23.8396 2.00000 50 -23.8395 2.00000 51 -23.8004 2.00000 52 -23.7998 2.00000 53 -23.7448 2.00000 54 -23.7406 2.00000 55 -23.7227 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-22.4665 2.00000 106 -22.4658 2.00000 107 -22.3942 2.00000 108 -22.3929 2.00000 109 -22.3011 2.00000 110 -22.2990 2.00000 111 -22.2934 2.00000 112 -22.2926 2.00000 113 -22.2785 2.00000 114 -22.2773 2.00000 115 -22.2227 2.00000 116 -22.2217 2.00000 117 -22.0499 2.00000 118 -22.0494 2.00000 119 -22.0490 2.00000 120 -22.0485 2.00000 121 -21.9548 2.00000 122 -21.9547 2.00000 123 -21.9543 2.00000 124 -21.9541 2.00000 125 -17.3631 2.00000 126 -17.3631 2.00000 127 -17.2901 2.00000 128 -17.2899 2.00000 129 -17.0576 2.00000 130 -17.0575 2.00000 131 -16.9552 2.00000 132 -16.9552 2.00000 133 -16.4513 2.00000 134 -16.4513 2.00000 135 -16.4512 2.00000 136 -16.4512 2.00000 137 -16.4054 2.00000 138 -16.4052 2.00000 139 -16.4024 2.00000 140 -16.4024 2.00000 141 -16.3971 2.00000 142 -16.3971 2.00000 143 -16.3418 2.00000 144 -16.3418 2.00000 145 -16.3050 2.00000 146 -16.3049 2.00000 147 -16.1797 2.00000 148 -16.1797 2.00000 149 -16.1627 2.00000 150 -16.1627 2.00000 151 -16.1568 2.00000 152 -16.1568 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-12.4876 2.00000 201 -12.4267 2.00000 202 -12.4247 2.00000 203 -12.3820 2.00000 204 -12.3807 2.00000 205 -12.3625 2.00000 206 -12.3519 2.00000 207 -12.2554 2.00000 208 -12.2524 2.00000 209 -12.1683 2.00000 210 -12.1621 2.00000 211 -12.1586 2.00000 212 -12.1568 2.00000 213 -11.9996 2.00000 214 -11.9978 2.00000 215 -11.9693 2.00000 216 -11.9645 2.00000 217 -11.8948 2.00000 218 -11.8945 2.00000 219 -11.8901 2.00000 220 -11.8847 2.00000 221 -11.8078 2.00000 222 -11.8024 2.00000 223 -11.5899 2.00000 224 -11.5899 2.00000 225 -11.5643 2.00000 226 -11.5605 2.00000 227 -11.5414 2.00000 228 -11.5298 2.00000 229 -11.3127 2.00000 230 -11.3012 2.00000 231 -11.2886 2.00000 232 -11.2819 2.00000 233 -11.2780 2.00000 234 -11.2597 2.00000 235 -11.2031 2.00000 236 -11.1827 2.00000 237 -11.1751 2.00000 238 -11.1699 2.00000 239 -11.1637 2.00000 240 -11.1407 2.00000 241 -11.1315 2.00000 242 -11.1281 2.00000 243 -11.1046 2.00000 244 -11.0623 2.00000 245 -10.9259 2.00000 246 -10.9195 2.00000 247 -10.8809 2.00000 248 -10.8789 2.00000 249 -10.8478 2.00000 250 -10.8332 2.00000 251 -10.8182 2.00000 252 -10.8168 2.00000 253 -10.7594 2.00000 254 -10.7506 2.00000 255 -10.7020 2.00000 256 -10.6973 2.00000 257 -10.6945 2.00000 258 -10.6738 2.00000 259 -10.6115 2.00000 260 -10.6101 2.00000 261 -10.5920 2.00000 262 -10.5768 2.00000 263 -10.5612 2.00000 264 -10.5605 2.00000 265 -10.5580 2.00000 266 -10.5535 2.00000 267 -10.4442 2.00000 268 -10.4204 2.00000 269 -10.3558 2.00000 270 -10.3558 2.00000 271 -10.1314 2.00000 272 -10.1166 2.00000 273 -10.0661 2.00000 274 -10.0589 2.00000 275 -9.9758 2.00000 276 -9.9751 2.00000 277 -9.9747 2.00000 278 -9.9619 2.00000 279 -9.8384 2.00000 280 -9.8377 2.00000 281 -9.8359 2.00000 282 -9.8347 2.00000 283 -9.5809 2.00000 284 -9.5679 2.00000 285 -9.4951 2.00000 286 -9.4945 2.00000 287 -9.4895 2.00000 288 -9.4813 2.00000 289 -9.4670 2.00000 290 -9.4513 2.00000 291 -9.4246 2.00000 292 -9.4146 2.00000 293 -9.3693 2.00000 294 -9.3674 2.00000 295 -9.3520 2.00000 296 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-7.7434 2.00000 347 -7.6135 2.00000 348 -7.5935 2.00000 349 -7.5672 2.00000 350 -7.5615 2.00000 351 -7.5323 2.00000 352 -7.5288 2.00000 353 -7.4648 2.00000 354 -7.4509 2.00000 355 -7.4124 2.00000 356 -7.3726 2.00000 357 -7.3619 2.00000 358 -7.3527 2.00000 359 -7.3168 2.00000 360 -7.3051 2.00000 361 -7.2815 2.00000 362 -7.2640 2.00000 363 -7.2060 2.00000 364 -7.1963 2.00000 365 -7.1820 2.00000 366 -7.1812 2.00000 367 -7.1556 2.00000 368 -7.1373 2.00000 369 -7.1343 2.00000 370 -7.1308 2.00000 371 -7.1104 2.00000 372 -7.0695 2.00000 373 -7.0053 2.00000 374 -7.0021 2.00000 375 -7.0021 2.00000 376 -7.0003 2.00000 377 -6.9788 2.00000 378 -6.9298 2.00000 379 -6.9203 2.00000 380 -6.9111 2.00000 381 -6.8990 2.00000 382 -6.8782 2.00000 383 -6.8604 2.00000 384 -6.8519 2.00000 385 -6.8463 2.00000 386 -6.8436 2.00000 387 -6.8211 2.00000 388 -6.8069 2.00000 389 -6.7991 2.00000 390 -6.7844 2.00000 391 -6.7725 2.00000 392 -6.7534 2.00000 393 -6.6413 2.00000 394 -6.6304 2.00000 395 -6.6233 2.00000 396 -6.6079 2.00000 397 -6.6024 2.00000 398 -6.6016 2.00000 399 -6.5920 2.00000 400 -6.5716 2.00000 401 -6.5580 2.00000 402 -6.5497 2.00000 403 -6.4310 2.00000 404 -6.4296 2.00000 405 -6.4220 2.00000 406 -6.4154 2.00000 407 -6.3894 2.00000 408 -6.3832 2.00000 409 -6.3522 2.00000 410 -6.3445 2.00000 411 -6.3371 2.00000 412 -6.3096 2.00000 413 -6.2898 2.00000 414 -6.2832 2.00000 415 -6.2205 2.00000 416 -6.2156 2.00000 417 -6.1977 2.00000 418 -6.1952 2.00000 419 -6.1865 2.00000 420 -6.1720 2.00000 421 -6.1701 2.00000 422 -6.1333 2.00000 423 -6.1319 2.00000 424 -6.0892 2.00000 425 -6.0596 2.00000 426 -6.0446 2.00000 427 -5.9889 2.00000 428 -5.9715 2.00000 429 -5.9695 2.00000 430 -5.9521 2.00000 431 -5.9497 2.00000 432 -5.9404 2.00000 433 -5.9296 2.00000 434 -5.9124 2.00000 435 -5.8776 2.00000 436 -5.8726 2.00000 437 -5.8403 2.00000 438 -5.8392 2.00000 439 -5.8375 2.00000 440 -5.8234 2.00000 441 -5.8196 2.00000 442 -5.8079 2.00000 443 -5.7946 2.00000 444 -5.7931 2.00000 445 -5.7913 2.00000 446 -5.7739 2.00000 447 -5.7609 2.00000 448 -5.7574 2.00000 449 -5.7238 2.00000 450 -5.7222 2.00000 451 -5.7049 2.00000 452 -5.7021 2.00000 453 -5.6527 2.00000 454 -5.6523 2.00000 455 -5.6457 2.00000 456 -5.6440 2.00000 457 -5.6110 2.00000 458 -5.5948 2.00000 459 -5.5760 2.00000 460 -5.5655 2.00000 461 -5.5304 2.00000 462 -5.5163 2.00000 463 -5.4757 2.00000 464 -5.4713 2.00000 465 -5.4519 2.00000 466 -5.4517 2.00000 467 -5.4332 2.00000 468 -5.3951 2.00000 469 -5.3851 2.00000 470 -5.3718 2.00000 471 -5.3700 2.00000 472 -5.3605 2.00000 473 -5.3405 2.00000 474 -5.3383 2.00000 475 -5.3304 2.00000 476 -5.3294 2.00000 477 -5.2675 2.00000 478 -5.2662 2.00000 479 -5.2638 2.00000 480 -5.2574 2.00000 481 -5.2476 2.00000 482 -5.2317 2.00000 483 -5.2148 2.00000 484 -5.2050 2.00000 485 -5.2005 2.00000 486 -5.1865 2.00000 487 -5.1644 2.00000 488 -5.1562 2.00000 489 -5.1540 2.00000 490 -5.1539 2.00000 491 -5.1430 2.00000 492 -5.1348 2.00000 493 -5.1303 2.00000 494 -5.1125 2.00000 495 -5.1044 2.00000 496 -5.1013 2.00000 497 -5.0764 2.00000 498 -5.0675 2.00000 499 -5.0527 2.00000 500 -5.0503 2.00000 501 -5.0350 2.00000 502 -5.0335 2.00000 503 -5.0255 2.00000 504 -5.0094 2.00000 505 -4.9955 2.00000 506 -4.9923 2.00000 507 -4.9633 2.00000 508 -4.9346 2.00000 509 -4.8814 2.00000 510 -4.8714 2.00000 511 -4.8603 2.00000 512 -4.8579 2.00000 513 -4.8017 2.00000 514 -4.8005 2.00000 515 -4.6944 2.00000 516 -4.6943 2.00000 517 -4.6843 2.00000 518 -4.6796 2.00000 519 -4.5083 2.00000 520 -4.5083 2.00000 521 -4.4312 2.00000 522 -4.4299 2.00000 523 -4.4146 2.00000 524 -4.4112 2.00000 525 -4.3239 2.00000 526 -4.3209 2.00000 527 -4.2831 2.00000 528 -4.2716 2.00000 529 -4.2381 2.00000 530 -4.2354 2.00000 531 -4.2050 2.00000 532 -4.1995 2.00000 533 -4.1783 2.00000 534 -4.1681 2.00000 535 -4.1175 2.00000 536 -4.1097 2.00000 537 -4.0411 2.00000 538 -4.0411 2.00000 539 -4.0374 2.00000 540 -4.0368 2.00000 541 -4.0067 2.00000 542 -3.9977 2.00000 543 -3.9926 2.00000 544 -3.9848 2.00000 545 -3.8991 2.00000 546 -3.8959 2.00000 547 -3.7240 2.00000 548 -3.7201 2.00000 549 -3.5505 2.00000 550 -3.5486 2.00000 551 -3.4369 2.00000 552 -3.4366 2.00000 553 -3.3651 2.00000 554 -3.3623 2.00000 555 -3.2537 2.00000 556 -3.2527 2.00000 557 -3.0671 2.00000 558 -3.0662 2.00000 559 -2.5515 2.00000 560 -2.5511 2.00000 561 -0.0632 0.00000 562 0.2868 0.00000 563 0.4010 0.00000 564 0.6745 0.00000 565 0.7382 0.00000 566 0.8242 0.00000 567 0.8925 0.00000 568 1.0781 0.00000 569 1.3101 0.00000 570 1.3886 0.00000 571 1.4260 0.00000 572 1.6193 0.00000 573 1.7200 0.00000 574 1.7633 0.00000 575 1.7738 0.00000 576 1.7742 0.00000 577 1.8874 0.00000 578 1.8959 0.00000 579 1.9132 0.00000 580 2.0124 0.00000 581 2.0267 0.00000 582 2.1140 0.00000 583 2.1482 0.00000 584 2.1855 0.00000 585 2.2314 0.00000 586 2.3330 0.00000 587 2.3526 0.00000 588 2.4281 0.00000 589 2.4333 0.00000 590 2.4464 0.00000 591 2.4523 0.00000 592 2.5448 0.00000 593 2.5522 0.00000 594 2.5754 0.00000 595 2.6209 0.00000 596 2.6459 0.00000 597 2.6721 0.00000 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4.4164 0.00000 704 4.4193 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.592 -0.598 0.000 0.000 0.001 0.000 0.000 0.001 -0.598 -1.664 0.000 -0.001 0.002 0.000 -0.001 0.002 0.000 0.000 -17.638 0.000 0.000 -17.361 0.000 0.000 0.000 -0.001 0.000 -17.652 0.008 0.000 -17.374 0.008 0.001 0.002 0.000 0.008 -17.632 0.000 0.008 -17.355 0.000 0.000 -17.361 0.000 0.000 -17.080 0.000 0.000 0.000 -0.001 0.000 -17.374 0.008 0.000 -17.093 0.007 0.001 0.002 0.000 0.008 -17.355 0.000 0.007 -17.074 0.000 0.000 0.002 0.000 -0.000 0.002 0.000 -0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 -0.008 -0.002 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.006 0.001 0.000 0.001 -0.000 0.000 0.001 -0.000 0.002 0.001 -0.000 0.000 0.002 -0.000 0.000 0.002 total augmentation 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0.000 0.000 -0.001 0.002 0.001 -0.002 0.008 0.000 -0.009 -0.015 0.000 0.008 0.012 0.000 0.000 -0.001 0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2279910 Edisp (eV): -18.29775 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 901.67627 901.67627 901.67627 Ewald 244670.20517239406.46327************ 0.00000 0.00000 -626.21166 Hartree261073.31370258320.83634************ 0.00000 -0.00000 -456.19939 E(xc) -5003.51564 -5019.72487 -5020.02706 0.00000 -0.00000 -1.62530 Local ************************491234.49026 0.00000 0.00000 1078.43903 n-local -1340.13132 -1355.73284 -1385.29618 -0.00000 0.00000 -7.37669 augment 292.09399 337.75280 328.01448 -0.00000 0.00000 -0.79206 Kinetic 19978.53434 20749.48563 20687.84101 -0.00000 0.00000 14.83307 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.48787 -21.87090 -17.13647 -0.00000 0.00000 -0.58027 ------------------------------------------------------------------------------------- Total -20.76125 5.91704 -6.40847 0.00000 0.00000 0.48673 in kB -4.34240 1.23760 -1.34039 0.00000 0.00000 0.10180 external pressure = -1.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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10.34275 -0.012899 -0.013939 -0.000243 16.72721 4.83607 10.34275 -0.012899 0.013939 -0.000243 12.80474 2.93640 13.30878 0.015293 -0.022868 -0.005911 12.80474 13.11920 13.30878 0.015293 0.022868 -0.005911 2.86519 10.96420 13.30878 0.015293 -0.022868 -0.005911 2.86519 5.09140 13.30878 0.015293 0.022868 -0.005911 16.51723 -0.00000 14.50885 0.017240 0.000000 -0.003758 6.57768 8.02780 14.50885 0.017240 0.000000 -0.003758 3.18822 -0.00000 7.42960 -0.026670 0.000000 -0.008503 13.12777 8.02780 7.42960 -0.026670 0.000000 -0.008503 17.46972 -0.00000 15.78332 0.011582 0.000000 0.003695 7.53017 8.02780 15.78332 0.011582 0.000000 0.003695 1.90223 -0.00000 6.50882 0.005013 0.000000 0.005646 11.84178 8.02780 6.50882 0.005013 0.000000 0.005646 ----------------------------------------------------------------------------------- total drift: -0.102403 0.000000 0.049374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6169006882 eV energy without entropy= -1359.6169006882 energy(sigma->0) = -1359.61690069 d Force = 0.7264029E-03[ 0.433E-03, 0.102E-02] d Energy = 0.7677958E-03-0.414E-04 d Force = 0.2306469E+01[ 0.231E+01, 0.231E+01] d Ewald = 0.2306468E+01 0.451E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1857503E-02 (-0.5630212E-01) number of electron 1119.9999963 magnetization augmentation part 69.7970122 magnetization free energy = -0.134131729732E+04 energy without entropy= -0.134131729732E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1108797E-02 (-0.1442435E-02) number of electron 1119.9999963 magnetization augmentation part 69.7983410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9855 0.9855 free energy = -0.134131840612E+04 energy without entropy= -0.134131840612E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9977934E-04 (-0.5501524E-04) number of electron 1119.9999963 magnetization augmentation part 69.7979797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 1.0757 1.5514 free energy = -0.134131830634E+04 energy without entropy= -0.134131830634E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3027239E-04 (-0.2701364E-04) number of electron 1119.9999963 magnetization augmentation part 69.7974372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.1077 0.9536 0.9536 free energy = -0.134131827607E+04 energy without entropy= -0.134131827607E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4459755E-05 (-0.4690553E-05) number of electron 1119.9999963 magnetization augmentation part 69.7974372 magnetization free energy = -0.134131827161E+04 energy without entropy= -0.134131827161E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7441 2 -38.7441 3 -39.9183 4 -39.9183 5 -39.1531 6 -39.1531 7 -39.7074 8 -39.7074 9 -38.2385 10 -38.2385 11 -38.2385 12 -38.2385 13 -40.1834 14 -40.1834 15 -40.1834 16 -40.1834 17 -98.1129 18 -98.1129 19 -98.1129 20 -98.1129 21 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0.012727 ----------------------------------------------------------------------------------- total drift: -0.116792 0.000000 0.046558 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6166719853 eV energy without entropy= -1359.6166719853 energy(sigma->0) = -1359.61667199 d Force =-0.2528283E-03[-0.137E-02, 0.867E-03] d Energy =-0.2287030E-03-0.241E-04 d Force = 0.4619314E+01[ 0.462E+01, 0.462E+01] d Ewald = 0.4619314E+01-0.822E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4436514E-03 (-0.2117799E-01) number of electron 1119.9999963 magnetization augmentation part 69.8003652 magnetization free energy = -0.134131871972E+04 energy without entropy= -0.134131871972E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4169610E-03 (-0.5321689E-03) number of electron 1119.9999963 magnetization augmentation part 69.7997256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.134131913668E+04 energy without entropy= -0.134131913668E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3385649E-04 (-0.2034079E-04) number of electron 1119.9999963 magnetization augmentation part 69.7998656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 1.1210 1.4745 free energy = -0.134131910282E+04 energy without entropy= -0.134131910282E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7458526E-05 (-0.9340062E-05) number of electron 1119.9999963 magnetization augmentation part 69.7998656 magnetization free energy = -0.134131909536E+04 energy without entropy= -0.134131909536E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7445 2 -38.7445 3 -39.9182 4 -39.9182 5 -39.1533 6 -39.1533 7 -39.7078 8 -39.7078 9 -38.2390 10 -38.2390 11 -38.2390 12 -38.2390 13 -40.1836 14 -40.1836 15 -40.1836 16 -40.1836 17 -98.1111 18 -98.1111 19 -98.1111 20 -98.1111 21 -99.1341 22 -99.1341 23 -99.1341 24 -99.1341 25 -99.2045 26 -99.2045 27 -99.2045 28 -99.2045 29 -98.0344 30 -98.0344 31 -98.0344 32 -98.0344 33 -95.4060 34 -95.4060 35 -95.4060 36 -95.4060 37 -97.2558 38 -97.2558 39 -97.7023 40 -97.7023 41 -97.3964 42 -97.3964 43 -97.7706 44 -97.7706 45 -96.7637 46 -96.7637 47 -96.7637 48 -96.7637 49 -77.5004 50 -77.5004 51 -77.5004 52 -77.5004 53 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6170974605 eV energy without entropy= -1359.6170974605 energy(sigma->0) = -1359.61709746 d Force = 0.3689997E-03[-0.103E-03, 0.841E-03] d Energy = 0.4254752E-03-0.565E-04 d Force =-0.2832273E+01[-0.283E+01,-0.283E+01] d Ewald =-0.2832275E+01 0.123E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2717033E-03 (-0.2941195E-01) number of electron 1119.9999963 magnetization augmentation part 69.7993957 magnetization free energy = -0.134131937453E+04 energy without entropy= -0.134131937453E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6127030E-03 (-0.7272314E-03) number of electron 1119.9999963 magnetization augmentation part 69.7995899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.0190 free energy = -0.134131998723E+04 energy without entropy= -0.134131998723E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5022004E-04 (-0.2457078E-04) number of electron 1119.9999963 magnetization augmentation part 69.7995611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 1.0847 1.5416 free energy = -0.134131993701E+04 energy without entropy= -0.134131993701E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1526324E-04 (-0.1169846E-04) number of electron 1119.9999963 magnetization augmentation part 69.7995190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 1.9237 0.8961 0.8961 free energy = -0.134131992175E+04 energy without entropy= -0.134131992175E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.1657027E-06 (-0.1460935E-05) number of electron 1119.9999963 magnetization augmentation part 69.7995190 magnetization free energy = -0.134131992158E+04 energy without entropy= -0.134131992158E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7450 2 -38.7450 3 -39.9175 4 -39.9175 5 -39.1537 6 -39.1537 7 -39.7075 8 -39.7075 9 -38.2407 10 -38.2407 11 -38.2407 12 -38.2407 13 -40.1842 14 -40.1842 15 -40.1842 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6.16541 10.63092 0.003217 -0.006860 -0.002393 13.86673 1.85427 12.90426 -0.006101 -0.005394 0.005341 13.86673 14.20133 12.90426 -0.006101 0.005394 0.005341 3.92718 9.88207 12.90426 -0.006101 -0.005394 0.005341 3.92718 6.17353 12.90426 -0.006101 0.005394 0.005341 6.78722 3.19132 10.34245 -0.002582 -0.005419 -0.001220 6.78722 12.86428 10.34245 -0.002582 0.005419 -0.001220 16.72677 11.21912 10.34245 -0.002582 -0.005419 -0.001220 16.72677 4.83648 10.34245 -0.002582 0.005419 -0.001220 12.80537 2.93595 13.30901 0.008310 -0.014009 -0.002482 12.80537 13.11965 13.30901 0.008310 0.014009 -0.002482 2.86582 10.96375 13.30901 0.008310 -0.014009 -0.002482 2.86582 5.09185 13.30901 0.008310 0.014009 -0.002482 16.51741 -0.00000 14.50855 0.012873 -0.000000 -0.002325 6.57786 8.02780 14.50855 0.012873 -0.000000 -0.002325 3.18783 -0.00000 7.42917 -0.029623 -0.000000 -0.005838 13.12738 8.02780 7.42917 -0.029623 -0.000000 -0.005838 17.47036 -0.00000 15.78298 0.009265 -0.000000 0.004980 7.53081 8.02780 15.78298 0.009265 -0.000000 0.004980 1.90218 -0.00000 6.50844 0.002274 -0.000000 0.004345 11.84173 8.02780 6.50844 0.002274 -0.000000 0.004345 ----------------------------------------------------------------------------------- total drift: -0.113119 -0.000000 0.024336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6185689004 eV energy without entropy= -1359.6185689004 energy(sigma->0) = -1359.61856890 d Force = 0.1517947E-02[ 0.911E-03, 0.213E-02] d Energy = 0.1471440E-02 0.465E-04 d Force =-0.1675139E+01[-0.167E+01,-0.168E+01] d Ewald =-0.1675139E+01 0.153E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001471 1 .order -0.001518 -0.002125 -0.000911 (g-gl).g = 0.735E-02 g.g = 0.744E-02 gl.gl = 0.910E-02 g(Force) = 0.744E-02 g(Stress)= 0.000E+00 ortho = 0.442E-03 gamma = 0.80717 trial = 0.27246 opt step = 0.47679 (harmonic = 0.47679) maximal distance =0.00243877 next E = -1359.618957 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4373855E-03 (-0.1654427E-01) number of electron 1119.9999962 magnetization augmentation part 69.7989185 magnetization free energy = -0.134131948436E+04 energy without entropy= -0.134131948436E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3446614E-03 (-0.4145840E-03) number of electron 1119.9999962 magnetization augmentation part 69.7991303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.134131982902E+04 energy without entropy= -0.134131982902E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2945850E-04 (-0.1337241E-04) number of electron 1119.9999962 magnetization augmentation part 69.7991333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 1.0402 1.6531 free energy = -0.134131979956E+04 energy without entropy= -0.134131979956E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7078488E-05 (-0.7572297E-05) number of electron 1119.9999962 magnetization augmentation part 69.7991333 magnetization free energy = -0.134131979248E+04 energy without entropy= -0.134131979248E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7452 2 -38.7452 3 -39.9169 4 -39.9169 5 -39.1542 6 -39.1542 7 -39.7074 8 -39.7074 9 -38.2420 10 -38.2420 11 -38.2420 12 -38.2420 13 -40.1848 14 -40.1848 15 -40.1848 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0.014074 -0.004956 0.007593 18.49167 13.49017 8.04084 0.014074 0.004956 0.007593 18.49167 2.56543 8.04084 0.014074 -0.004956 0.007593 9.85203 6.21352 16.27303 0.001771 0.002305 -0.003600 9.85203 9.84208 16.27303 0.001771 -0.002305 -0.003600 19.79158 14.24132 16.27303 0.001771 0.002305 -0.003600 19.79158 1.81428 16.27303 0.001771 -0.002305 -0.003600 9.86058 1.98966 12.52122 -0.028729 -0.003878 0.024516 9.86058 14.06594 12.52122 -0.028729 0.003878 0.024516 19.80013 10.01746 12.52122 -0.028729 -0.003878 0.024516 19.80013 6.03814 12.52122 -0.028729 0.003878 0.024516 10.09478 1.84427 9.51819 -0.002687 -0.001225 0.015563 10.09478 14.21133 9.51819 -0.002687 0.001225 0.015563 0.15523 9.87207 9.51819 -0.002687 -0.001225 0.015563 0.15523 6.18353 9.51819 -0.002687 0.001225 0.015563 5.87183 2.80898 10.31667 -0.024582 -0.005925 0.002549 5.87183 13.24662 10.31667 -0.024582 0.005925 0.002549 15.81138 10.83678 10.31667 -0.024582 -0.005925 0.002549 15.81138 5.21882 10.31667 -0.024582 0.005925 0.002549 13.45267 2.68954 12.57454 0.007977 0.017730 -0.003091 13.45267 13.36606 12.57454 0.007977 -0.017730 -0.003091 3.51312 10.71734 12.57454 0.007977 0.017730 -0.003091 3.51312 5.33826 12.57454 0.007977 -0.017730 -0.003091 17.45719 -0.00000 14.79413 0.000537 0.000000 0.001529 7.51764 8.02780 14.79413 0.000537 0.000000 0.001529 2.17185 -0.00000 7.44281 0.015440 0.000000 -0.005769 12.11140 8.02780 7.44281 0.015440 0.000000 -0.005769 19.62787 -0.00000 11.20823 -0.009083 0.000000 -0.006832 9.68832 8.02780 11.20823 -0.009083 0.000000 -0.006832 10.61197 -0.00000 15.74253 0.024266 0.000000 0.023164 0.67242 8.02780 15.74253 0.024266 0.000000 0.023164 14.64657 4.02377 11.62705 -0.000839 -0.006015 -0.000450 14.64657 12.03183 11.62705 -0.000839 0.006015 -0.000450 4.70702 12.05157 11.62705 -0.000839 -0.006015 -0.000450 4.70702 4.00403 11.62705 -0.000839 0.006015 -0.000450 9.97866 3.24234 10.97134 -0.001269 0.002930 -0.001176 9.97866 12.81326 10.97134 -0.001269 -0.002930 -0.001176 0.03911 11.27014 10.97134 -0.001269 0.002930 -0.001176 0.03911 4.78546 10.97134 -0.001269 -0.002930 -0.001176 10.68181 4.63046 15.37021 -0.004790 0.002481 0.005426 10.68181 11.42514 15.37021 -0.004790 -0.002481 0.005426 0.74226 12.65826 15.37021 -0.004790 0.002481 0.005426 0.74226 3.39734 15.37021 -0.004790 -0.002481 0.005426 7.54804 -0.00000 8.29965 -0.004353 0.000000 -0.001104 17.48759 8.02780 8.29965 -0.004353 0.000000 -0.001104 12.36511 -0.00000 13.73088 0.000230 0.000000 0.003495 2.42556 8.02780 13.73088 0.000230 0.000000 0.003495 7.57779 -0.00000 9.86280 0.003139 0.000000 -0.006364 17.51734 8.02780 9.86280 0.003139 0.000000 -0.006364 10.93085 -0.00000 13.00957 -0.013959 0.000000 0.005386 0.99130 8.02780 13.00957 -0.013959 0.000000 0.005386 18.80902 -0.00000 13.84565 0.001877 0.000000 -0.010017 8.86947 8.02780 13.84565 0.001877 0.000000 -0.010017 0.74764 -0.00000 8.53835 -0.006583 0.000000 0.000747 10.68719 8.02780 8.53835 -0.006583 0.000000 0.000747 0.51383 -0.00000 13.82715 0.002557 0.000000 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0.003024 -0.004260 0.002850 8.28690 4.95323 8.83351 0.002261 -0.012147 -0.000973 8.28690 11.10237 8.83351 0.002261 0.012147 -0.000973 18.22645 12.98103 8.83351 0.002261 -0.012147 -0.000973 18.22645 3.07457 8.83351 0.002261 0.012147 -0.000973 8.94529 6.18994 16.77046 -0.004488 -0.003308 -0.006616 8.94529 9.86566 16.77046 -0.004488 0.003308 -0.006616 18.88484 14.21774 16.77046 -0.004488 -0.003308 -0.006616 18.88484 1.83786 16.77046 -0.004488 0.003308 -0.006616 9.41807 5.80687 8.32896 -0.010816 -0.001314 0.000080 9.41807 10.24873 8.32896 -0.010816 0.001314 0.000080 19.35762 13.83467 8.32896 -0.010816 -0.001314 0.000080 19.35762 2.22093 8.32896 -0.010816 0.001314 0.000080 10.45902 6.72867 16.82766 0.011306 -0.000034 -0.008324 10.45902 9.32693 16.82766 0.011306 0.000034 -0.008324 0.51947 14.75647 16.82766 0.011306 -0.000034 -0.008324 0.51947 1.29913 16.82766 0.011306 0.000034 -0.008324 8.95193 1.95920 13.00785 0.026292 0.003532 -0.019530 8.95193 14.09640 13.00785 0.026292 -0.003532 -0.019530 18.89148 9.98700 13.00785 0.026292 0.003532 -0.019530 18.89148 6.06860 13.00785 0.026292 -0.003532 -0.019530 10.91761 1.29820 9.48748 -0.000319 -0.001025 0.003122 10.91761 14.75740 9.48748 -0.000319 0.001025 0.003122 0.97806 9.32600 9.48748 -0.000319 -0.001025 0.003122 0.97806 6.72960 9.48748 -0.000319 0.001025 0.003122 10.50087 2.20568 13.24206 0.007563 0.007105 -0.000996 10.50087 13.84992 13.24206 0.007563 -0.007105 -0.000996 0.56132 10.23348 13.24206 0.007563 0.007105 -0.000996 0.56132 5.82212 13.24206 0.007563 -0.007105 -0.000996 9.34280 1.22407 9.28989 -0.002301 -0.003860 -0.000801 9.34280 14.83153 9.28989 -0.002301 0.003860 -0.000801 19.28235 9.25187 9.28989 -0.002301 -0.003860 -0.000801 19.28235 6.80373 9.28989 -0.002301 0.003860 -0.000801 5.97256 1.86246 10.63075 0.000414 0.006502 -0.001951 5.97256 14.19314 10.63075 0.000414 -0.006502 -0.001951 15.91211 9.89026 10.63075 0.000414 0.006502 -0.001951 15.91211 6.16534 10.63075 0.000414 -0.006502 -0.001951 13.86654 1.85450 12.90441 -0.001654 -0.009815 0.003931 13.86654 14.20110 12.90441 -0.001654 0.009815 0.003931 3.92699 9.88230 12.90441 -0.001654 -0.009815 0.003931 3.92699 6.17330 12.90441 -0.001654 0.009815 0.003931 6.78700 3.19109 10.34231 0.000195 -0.001446 -0.001731 6.78700 12.86451 10.34231 0.000195 0.001446 -0.001731 16.72655 11.21889 10.34231 0.000195 -0.001446 -0.001731 16.72655 4.83671 10.34231 0.000195 0.001446 -0.001731 12.80573 2.93565 13.30908 0.001109 -0.007754 0.001966 12.80573 13.11995 13.30908 0.001109 0.007754 0.001966 2.86618 10.96345 13.30908 0.001109 -0.007754 0.001966 2.86618 5.09215 13.30908 0.001109 0.007754 0.001966 16.51760 -0.00000 14.50841 0.001615 0.000000 -0.003771 6.57805 8.02780 14.50841 0.001615 0.000000 -0.003771 3.18750 -0.00000 7.42895 -0.023712 0.000000 -0.004810 13.12705 8.02780 7.42895 -0.023712 0.000000 -0.004810 17.47069 -0.00000 15.78285 0.007375 0.000000 0.003469 7.53114 8.02780 15.78285 0.007375 0.000000 0.003469 1.90217 -0.00000 6.50831 0.000392 0.000000 0.001274 11.84172 8.02780 6.50831 0.000392 0.000000 0.001274 ----------------------------------------------------------------------------------- total drift: -0.088961 0.000000 0.000937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6189248398 eV energy without entropy= -1359.6189248398 energy(sigma->0) = -1359.61892484 d Force = 0.3266488E-03[-0.297E-04, 0.683E-03] d Energy = 0.3559394E-03-0.293E-04 d Force =-0.1252891E+01[-0.125E+01,-0.125E+01] d Ewald =-0.1252892E+01 0.654E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.4807204E-03 (-0.1862535E-01) number of electron 1119.9999962 magnetization augmentation part 69.8008330 magnetization free energy = -0.134132028028E+04 energy without entropy= -0.134132028028E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3932776E-03 (-0.4754901E-03) number of electron 1119.9999962 magnetization augmentation part 69.8006629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0677 1.0677 free energy = -0.134132067356E+04 energy without entropy= -0.134132067356E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3532448E-04 (-0.1499118E-04) number of electron 1119.9999962 magnetization augmentation part 69.8008595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 1.0737 1.8618 free energy = -0.134132063824E+04 energy without entropy= -0.134132063824E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7720519E-05 (-0.6770147E-05) number of electron 1119.9999962 magnetization augmentation part 69.8008595 magnetization free energy = -0.134132063052E+04 energy without entropy= -0.134132063052E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7441 2 -38.7441 3 -39.9176 4 -39.9176 5 -39.1525 6 -39.1525 7 -39.7049 8 -39.7049 9 -38.2404 10 -38.2404 11 -38.2404 12 -38.2404 13 -40.1857 14 -40.1857 15 -40.1857 16 -40.1857 17 -98.1078 18 -98.1078 19 -98.1078 20 -98.1078 21 -99.1339 22 -99.1339 23 -99.1339 24 -99.1339 25 -99.2055 26 -99.2055 27 -99.2055 28 -99.2055 29 -98.0335 30 -98.0335 31 -98.0335 32 -98.0335 33 -95.4065 34 -95.4065 35 -95.4065 36 -95.4065 37 -97.2556 38 -97.2556 39 -97.7031 40 -97.7031 41 -97.3941 42 -97.3941 43 -97.7721 44 -97.7721 45 -96.7636 46 -96.7636 47 -96.7636 48 -96.7636 49 -77.4959 50 -77.4959 51 -77.4959 52 -77.4959 53 -77.7463 54 -77.7463 55 -77.7463 56 -77.7463 57 -77.4169 58 -77.4169 59 -77.4169 60 -77.4169 61 -77.7895 62 -77.7895 63 -77.7895 64 -77.7895 65 -77.7695 66 -77.7695 67 -77.7695 68 -77.7695 69 -79.0978 70 -79.0978 71 -79.0978 72 -79.0978 73 -78.6764 74 -78.6764 75 -78.6764 76 -78.6764 77 -78.2798 78 -78.2798 79 -78.2798 80 -78.2798 81 -78.7217 82 -78.7217 83 -78.7217 84 -78.7217 85 -78.7830 86 -78.7830 87 -78.7830 88 -78.7830 89 -78.8308 90 -78.8308 91 -78.8308 92 -78.8308 93 -77.8097 94 -77.8097 95 -77.8097 96 -77.8097 97 -77.9024 98 -77.9024 99 -77.9024 100 -77.9024 101 -78.9257 102 -78.9257 103 -78.9257 104 -78.9257 105 -78.9781 106 -78.9781 107 -78.9781 108 -78.9781 109 -77.4661 110 -77.4661 111 -77.4661 112 -77.4661 113 -79.5317 114 -79.5317 115 -79.0983 116 -79.0983 117 -78.5241 118 -78.5241 119 -79.4589 120 -79.4589 121 -78.8930 122 -78.8930 123 -78.8930 124 -78.8930 125 -80.0244 126 -80.0244 127 -80.0244 128 -80.0244 129 -78.1810 130 -78.1810 131 -78.1810 132 -78.1810 133 -78.4638 134 -78.4638 135 -78.4638 136 -78.4638 137 -78.7735 138 -78.7735 139 -78.7735 140 -78.7735 141 -79.4900 142 -79.4900 143 -79.4900 144 -79.4900 145 -79.3468 146 -79.3468 147 -79.3468 148 -79.3468 149 -78.8682 150 -78.8682 151 -78.8682 152 -78.8682 153 -78.3053 154 -78.3053 155 -79.6477 156 -79.6477 157 -43.1139 158 -43.1139 159 -42.5985 160 -42.5985 161 -43.2674 162 -43.2674 163 -43.2674 164 -43.2674 165 -43.6623 166 -43.6623 167 -43.6623 168 -43.6623 169 -43.0201 170 -43.0201 171 -43.0201 172 -43.0201 173 -43.0922 174 -43.0922 175 -42.6078 176 -42.6078 177 -42.3969 178 -42.3969 179 -42.8576 180 -42.8576 181 -41.4594 182 -41.4594 183 -42.8893 184 -42.8893 185 -42.4540 186 -42.4540 187 -43.3927 188 -43.3927 189 -42.2307 190 -42.2307 191 -42.2307 192 -42.2307 193 -44.0244 194 -44.0244 195 -44.0244 196 -44.0244 197 -41.8653 198 -41.8653 199 -41.8653 200 -41.8653 201 -43.3072 202 -43.3072 203 -43.3072 204 -43.3072 205 -42.1225 206 -42.1225 207 -42.1225 208 -42.1225 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.49669 -21.87026 -17.13199 -0.00000 0.00000 -0.58184 ------------------------------------------------------------------------------------- Total -20.57176 5.84168 -6.67067 0.00000 0.00000 0.27865 in kB -4.30276 1.22184 -1.39523 0.00000 0.00000 0.05828 external pressure = -1.49 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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1.80243 10.97975 14.59079 -0.001042 0.011132 0.018096 1.80243 5.07585 14.59079 -0.001042 -0.011132 0.018096 6.23497 5.36328 11.47004 -0.002976 0.003002 0.008720 6.23497 10.69232 11.47004 -0.002976 -0.003002 0.008720 16.17452 13.39108 11.47004 -0.002976 0.003002 0.008720 16.17452 2.66452 11.47004 -0.002976 -0.003002 0.008720 13.16859 5.33047 11.18032 -0.004404 0.006491 -0.000053 13.16859 10.72513 11.18032 -0.004404 -0.006491 -0.000053 3.22904 13.35827 11.18032 -0.004404 0.006491 -0.000053 3.22904 2.69733 11.18032 -0.004404 -0.006491 -0.000053 13.83108 2.70153 15.88259 0.010580 0.015078 -0.007892 13.83108 13.35407 15.88259 0.010580 -0.015078 -0.007892 3.89153 10.72933 15.88259 0.010580 0.015078 -0.007892 3.89153 5.32627 15.88259 0.010580 -0.015078 -0.007892 8.17922 -0.00000 9.05230 0.004501 -0.000000 -0.010034 18.11877 8.02780 9.05230 0.004501 0.000000 -0.010034 11.39014 -0.00000 13.86873 -0.001793 -0.000000 0.003929 1.45059 8.02780 13.86873 -0.001793 -0.000000 0.003929 19.61275 -0.00000 13.24442 -0.000245 -0.000000 -0.002320 9.67320 8.02780 13.24442 -0.000245 0.000000 -0.002320 19.79307 -0.00000 9.06763 0.009259 -0.000000 -0.000418 9.85352 8.02780 9.06763 0.009259 0.000000 -0.000418 5.27983 3.02144 13.31157 -0.004592 0.000156 -0.009419 5.27983 13.03416 13.31157 -0.004592 -0.000156 -0.009419 15.21938 11.04924 13.31157 -0.004592 0.000156 -0.009419 15.21938 5.00636 13.31157 -0.004592 -0.000156 -0.009419 14.13019 2.93553 9.61713 0.000670 -0.006003 0.009024 14.13019 13.12007 9.61713 0.000670 0.006003 0.009024 4.19064 10.96333 9.61713 0.000670 -0.006003 0.009024 4.19064 5.09227 9.61713 0.000670 0.006003 0.009024 8.55242 5.46214 8.04101 0.012456 0.005215 0.004804 8.55242 10.59346 8.04101 0.012456 -0.005215 0.004804 18.49197 13.48994 8.04101 0.012456 0.005215 0.004804 18.49197 2.56566 8.04101 0.012456 -0.005215 0.004804 9.85202 6.21373 16.27277 0.000427 0.000998 -0.002585 9.85202 9.84187 16.27277 0.000427 -0.000998 -0.002585 19.79157 14.24153 16.27277 0.000427 0.000998 -0.002585 19.79157 1.81407 16.27277 0.000427 -0.000998 -0.002585 9.86061 1.98950 12.52185 -0.000722 0.000963 0.002370 9.86061 14.06610 12.52185 -0.000722 -0.000963 0.002370 19.80016 10.01730 12.52185 -0.000722 0.000963 0.002370 19.80016 6.03830 12.52185 -0.000722 -0.000963 0.002370 10.09458 1.84428 9.51882 -0.001577 -0.007957 0.011691 10.09458 14.21132 9.51882 -0.001577 0.007957 0.011691 0.15503 9.87208 9.51882 -0.001577 -0.007957 0.011691 0.15503 6.18352 9.51882 -0.001577 0.007957 0.011691 5.87123 2.80896 10.31663 -0.006170 0.003379 0.001006 5.87123 13.24664 10.31663 -0.006170 -0.003379 0.001006 15.81078 10.83676 10.31663 -0.006170 0.003379 0.001006 15.81078 5.21884 10.31663 -0.006170 -0.003379 0.001006 13.45317 2.69020 12.57466 0.010865 -0.001699 0.002851 13.45317 13.36540 12.57466 0.010865 0.001699 0.002851 3.51362 10.71800 12.57466 0.010865 -0.001699 0.002851 3.51362 5.33760 12.57466 0.010865 0.001699 0.002851 17.45712 -0.00000 14.79401 0.012729 -0.000000 0.005397 7.51757 8.02780 14.79401 0.012729 -0.000000 0.005397 2.17197 -0.00000 7.44256 -0.006989 -0.000000 -0.001566 12.11152 8.02780 7.44256 -0.006989 -0.000000 -0.001566 19.62779 -0.00000 11.20782 -0.007686 -0.000000 -0.003858 9.68824 8.02780 11.20782 -0.007686 -0.000000 -0.003858 10.61193 -0.00000 15.74384 0.017352 -0.000000 0.015527 0.67238 8.02780 15.74384 0.017352 -0.000000 0.015527 14.64650 4.02342 11.62699 -0.000422 0.001473 0.000214 14.64650 12.03218 11.62699 -0.000422 -0.001473 0.000214 4.70695 12.05122 11.62699 -0.000422 0.001473 0.000214 4.70695 4.00438 11.62699 -0.000422 -0.001473 0.000214 9.97885 3.24253 10.97142 -0.005558 -0.000327 0.003808 9.97885 12.81307 10.97142 -0.005558 0.000327 0.003808 0.03930 11.27033 10.97142 -0.005558 -0.000327 0.003808 0.03930 4.78527 10.97142 -0.005558 0.000327 0.003808 10.68162 4.63063 15.37007 -0.004633 0.002643 0.002865 10.68162 11.42497 15.37007 -0.004633 -0.002643 0.002865 0.74207 12.65843 15.37007 -0.004633 0.002643 0.002865 0.74207 3.39717 15.37007 -0.004633 -0.002643 0.002865 7.54783 -0.00000 8.29956 0.005591 0.000000 0.008149 17.48738 8.02780 8.29956 0.005591 0.000000 0.008149 12.36513 -0.00000 13.73156 -0.007710 -0.000000 0.002577 2.42558 8.02780 13.73156 -0.007710 -0.000000 0.002577 7.57748 -0.00000 9.86233 -0.002136 -0.000000 0.006445 17.51703 8.02780 9.86233 -0.002136 -0.000000 0.006445 10.93024 -0.00000 13.01015 -0.006176 -0.000000 0.015169 0.99069 8.02780 13.01015 -0.006176 -0.000000 0.015169 18.80871 -0.00000 13.84516 0.003233 -0.000000 -0.003330 8.86916 8.02780 13.84516 0.003233 -0.000000 -0.003330 0.74753 -0.00000 8.53805 -0.000995 0.000000 -0.003268 10.68708 8.02780 8.53805 -0.000995 -0.000000 -0.003268 0.51423 -0.00000 13.82674 -0.004900 -0.000000 -0.007913 10.45378 8.02780 13.82674 -0.004900 -0.000000 -0.007913 19.03095 -0.00000 8.46472 -0.006364 -0.000000 -0.007061 9.09140 8.02780 8.46472 -0.006364 -0.000000 -0.007061 4.55290 2.69884 13.90886 0.006988 -0.002978 0.001971 4.55290 13.35676 13.90886 0.006988 0.002978 0.001971 14.49245 10.72664 13.90886 0.006988 -0.002978 0.001971 14.49245 5.32896 13.90886 0.006988 0.002978 0.001971 15.02885 2.63613 9.38930 0.002889 -0.001952 -0.000470 15.02885 13.41947 9.38930 0.002889 0.001952 -0.000470 5.08930 10.66393 9.38930 0.002889 -0.001952 -0.000470 5.08930 5.39167 9.38930 0.002889 0.001952 -0.000470 6.16000 2.58902 13.54684 0.007868 0.009251 -0.001744 6.16000 13.46658 13.54684 0.007868 -0.009251 -0.001744 16.09955 10.61682 13.54684 0.007868 0.009251 -0.001744 16.09955 5.43878 13.54684 0.007868 -0.009251 -0.001744 13.57865 2.11176 9.63629 0.003399 0.002864 0.002805 13.57865 13.94384 9.63629 0.003399 -0.002864 0.002805 3.63910 10.13956 9.63629 0.003399 0.002864 0.002805 3.63910 5.91604 9.63629 0.003399 -0.002864 0.002805 8.28709 4.95257 8.83338 0.004526 -0.010486 -0.001051 8.28709 11.10303 8.83338 0.004526 0.010486 -0.001051 18.22664 12.98037 8.83338 0.004526 -0.010486 -0.001051 18.22664 3.07523 8.83338 0.004526 0.010486 -0.001051 8.94505 6.18991 16.77010 0.000315 -0.000964 -0.005948 8.94505 9.86569 16.77010 0.000315 0.000964 -0.005948 18.88460 14.21771 16.77010 0.000315 -0.000964 -0.005948 18.88460 1.83789 16.77010 0.000315 0.000964 -0.005948 9.41811 5.80723 8.32922 -0.012496 -0.002805 0.001662 9.41811 10.24837 8.32922 -0.012496 0.002805 0.001662 19.35766 13.83503 8.32922 -0.012496 -0.002805 0.001662 19.35766 2.22057 8.32922 -0.012496 0.002805 0.001662 10.45942 6.72876 16.82715 0.007102 -0.001094 -0.008286 10.45942 9.32684 16.82715 0.007102 0.001094 -0.008286 0.51987 14.75656 16.82715 0.007102 -0.001094 -0.008286 0.51987 1.29904 16.82715 0.007102 0.001094 -0.008286 8.95261 1.95912 13.00767 0.007908 0.002081 -0.005617 8.95261 14.09648 13.00767 0.007908 -0.002081 -0.005617 18.89216 9.98692 13.00767 0.007908 0.002081 -0.005617 18.89216 6.06868 13.00767 0.007908 -0.002081 -0.005617 10.91743 1.29813 9.48774 -0.001303 0.001669 0.004111 10.91743 14.75747 9.48774 -0.001303 -0.001669 0.004111 0.97788 9.32593 9.48774 -0.001303 0.001669 0.004111 0.97788 6.72967 9.48774 -0.001303 -0.001669 0.004111 10.50151 2.20603 13.24206 0.003158 0.005743 0.001143 10.50151 13.84957 13.24206 0.003158 -0.005743 0.001143 0.56196 10.23383 13.24206 0.003158 0.005743 0.001143 0.56196 5.82177 13.24206 0.003158 -0.005743 0.001143 9.34283 1.22390 9.28989 -0.002573 -0.000370 0.001596 9.34283 14.83170 9.28989 -0.002573 0.000370 0.001596 19.28238 9.25170 9.28989 -0.002573 -0.000370 0.001596 19.28238 6.80390 9.28989 -0.002573 0.000370 0.001596 5.97266 1.86262 10.63057 -0.003356 -0.000421 0.000712 5.97266 14.19298 10.63057 -0.003356 0.000421 0.000712 15.91221 9.89042 10.63057 -0.003356 -0.000421 0.000712 15.91221 6.16518 10.63057 -0.003356 0.000421 0.000712 13.86633 1.85457 12.90461 -0.001767 -0.002944 -0.002213 13.86633 14.20103 12.90461 -0.001767 0.002944 -0.002213 3.92678 9.88237 12.90461 -0.001767 -0.002944 -0.002213 3.92678 6.17323 12.90461 -0.001767 0.002944 -0.002213 6.78680 3.19086 10.34216 -0.011345 -0.002564 -0.002930 6.78680 12.86474 10.34216 -0.011345 0.002564 -0.002930 16.72635 11.21866 10.34216 -0.011345 -0.002564 -0.002930 16.72635 4.83694 10.34216 -0.011345 0.002564 -0.002930 12.80607 2.93527 13.30917 -0.004013 -0.000138 0.005366 12.80607 13.12033 13.30917 -0.004013 0.000138 0.005366 2.86652 10.96307 13.30917 -0.004013 -0.000138 0.005366 2.86652 5.09253 13.30917 -0.004013 0.000138 0.005366 16.51780 -0.00000 14.50822 -0.007950 -0.000000 -0.003756 6.57825 8.02780 14.50822 -0.007950 -0.000000 -0.003756 3.18684 -0.00000 7.42867 -0.001196 0.000000 -0.004523 13.12639 8.02780 7.42867 -0.001196 0.000000 -0.004523 17.47111 -0.00000 15.78279 0.004571 -0.000000 0.000074 7.53156 8.02780 15.78279 0.004571 -0.000000 0.000074 1.90217 -0.00000 6.50821 -0.001151 -0.000000 -0.003176 11.84172 8.02780 6.50821 -0.001151 0.000000 -0.003176 ----------------------------------------------------------------------------------- total drift: -0.098837 0.000000 -0.009561 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6198467397 eV energy without entropy= -1359.6198467397 energy(sigma->0) = -1359.61984674 d Force = 0.8673862E-03[ 0.380E-03, 0.135E-02] d Energy = 0.9218999E-03-0.545E-04 d Force =-0.6913501E+01[-0.691E+01,-0.691E+01] d Ewald =-0.6913501E+01 0.647E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000922 1 .order -0.000867 -0.001355 -0.000380 (g-gl).g = 0.449E-02 g.g = 0.441E-02 gl.gl = 0.744E-02 g(Force) = 0.441E-02 g(Stress)= 0.000E+00 ortho =-0.145E-03 gamma = 0.60281 trial = 0.31333 opt step = 0.39893 (harmonic = 0.43551) maximal distance =0.00167586 next E = -1359.619900 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2603355E-04 (-0.1401104E-02) number of electron 1119.9999962 magnetization augmentation part 69.8013158 magnetization free energy = -0.134132066427E+04 energy without entropy= -0.134132066427E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2916220E-04 (-0.3686772E-04) number of electron 1119.9999962 magnetization augmentation part 69.8012630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.134132069343E+04 energy without entropy= -0.134132069343E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.3247900E-05 (-0.8301475E-06) number of electron 1119.9999962 magnetization augmentation part 69.8012630 magnetization free energy = -0.134132069018E+04 energy without entropy= -0.134132069018E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7436 2 -38.7436 3 -39.9180 4 -39.9180 5 -39.1517 6 -39.1517 7 -39.7035 8 -39.7035 9 -38.2395 10 -38.2395 11 -38.2395 12 -38.2395 13 -40.1862 14 -40.1862 15 -40.1862 16 -40.1862 17 -98.1070 18 -98.1070 19 -98.1070 20 -98.1070 21 -99.1340 22 -99.1340 23 -99.1340 24 -99.1340 25 -99.2059 26 -99.2059 27 -99.2059 28 -99.2059 29 -98.0331 30 -98.0331 31 -98.0331 32 -98.0331 33 -95.4061 34 -95.4061 35 -95.4061 36 -95.4061 37 -97.2557 38 -97.2557 39 -97.7030 40 -97.7030 41 -97.3934 42 -97.3934 43 -97.7726 44 -97.7726 45 -96.7631 46 -96.7631 47 -96.7631 48 -96.7631 49 -77.4984 50 -77.4984 51 -77.4984 52 -77.4984 53 -77.7463 54 -77.7463 55 -77.7463 56 -77.7463 57 -77.4142 58 -77.4142 59 -77.4142 60 -77.4142 61 -77.7880 62 -77.7880 63 -77.7880 64 -77.7880 65 -77.7695 66 -77.7695 67 -77.7695 68 -77.7695 69 -79.0977 70 -79.0977 71 -79.0977 72 -79.0977 73 -78.6767 74 -78.6767 75 -78.6767 76 -78.6767 77 -78.2788 78 -78.2788 79 -78.2788 80 -78.2788 81 -78.7228 82 -78.7228 83 -78.7228 84 -78.7228 85 -78.7833 86 -78.7833 87 -78.7833 88 -78.7833 89 -78.8312 90 -78.8312 91 -78.8312 92 -78.8312 93 -77.8101 94 -77.8101 95 -77.8101 96 -77.8101 97 -77.9029 98 -77.9029 99 -77.9029 100 -77.9029 101 -78.9264 102 -78.9264 103 -78.9264 104 -78.9264 105 -78.9763 106 -78.9763 107 -78.9763 108 -78.9763 109 -77.4635 110 -77.4635 111 -77.4635 112 -77.4635 113 -79.5323 114 -79.5323 115 -79.0975 116 -79.0975 117 -78.5235 118 -78.5235 119 -79.4596 120 -79.4596 121 -78.8919 122 -78.8919 123 -78.8919 124 -78.8919 125 -80.0249 126 -80.0249 127 -80.0249 128 -80.0249 129 -78.1811 130 -78.1811 131 -78.1811 132 -78.1811 133 -78.4636 134 -78.4636 135 -78.4636 136 -78.4636 137 -78.7735 138 -78.7735 139 -78.7735 140 -78.7735 141 -79.4904 142 -79.4904 143 -79.4904 144 -79.4904 145 -79.3475 146 -79.3475 147 -79.3475 148 -79.3475 149 -78.8690 150 -78.8690 151 -78.8690 152 -78.8690 153 -78.3052 154 -78.3052 155 -79.6490 156 -79.6490 157 -43.1145 158 -43.1145 159 -42.5984 160 -42.5984 161 -43.2672 162 -43.2672 163 -43.2672 164 -43.2672 165 -43.6628 166 -43.6628 167 -43.6628 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15.88265 0.002584 0.014560 -0.006376 13.83113 13.35412 15.88265 0.002584 -0.014560 -0.006376 3.89158 10.72928 15.88265 0.002584 0.014560 -0.006376 3.89158 5.32632 15.88265 0.002584 -0.014560 -0.006376 8.17921 -0.00000 9.05236 0.003318 0.000000 -0.015821 18.11876 8.02780 9.05236 0.003318 0.000000 -0.015821 11.39010 -0.00000 13.86890 -0.002278 0.000000 0.003510 1.45055 8.02780 13.86890 -0.002278 0.000000 0.003510 19.61274 -0.00000 13.24443 0.001137 0.000000 -0.005049 9.67319 8.02780 13.24443 0.001137 -0.000000 -0.005049 19.79306 -0.00000 9.06749 0.011954 -0.000000 0.003203 9.85351 8.02780 9.06749 0.011954 -0.000000 0.003203 5.27991 3.02133 13.31154 -0.003730 0.001609 -0.012929 5.27991 13.03427 13.31154 -0.003730 -0.001609 -0.012929 15.21946 11.04913 13.31154 -0.003730 0.001609 -0.012929 15.21946 5.00647 13.31154 -0.003730 -0.001609 -0.012929 14.13021 2.93553 9.61720 0.001321 -0.005777 0.009556 14.13021 13.12007 9.61720 0.001321 0.005777 0.009556 4.19066 10.96333 9.61720 0.001321 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10.31662 -0.003264 -0.004960 0.000564 15.81061 10.83675 10.31662 -0.003264 0.004960 0.000564 15.81061 5.21885 10.31662 -0.003264 -0.004960 0.000564 13.45330 2.69038 12.57469 0.012986 -0.004478 0.004883 13.45330 13.36522 12.57469 0.012986 0.004478 0.004883 3.51375 10.71818 12.57469 0.012986 -0.004478 0.004883 3.51375 5.33742 12.57469 0.012986 0.004478 0.004883 17.45710 -0.00000 14.79398 0.015477 -0.000000 0.005669 7.51755 8.02780 14.79398 0.015477 -0.000000 0.005669 2.17200 -0.00000 7.44250 -0.012725 0.000000 -0.000898 12.11155 8.02780 7.44250 -0.012725 0.000000 -0.000898 19.62776 -0.00000 11.20771 -0.007135 -0.000000 -0.002930 9.68821 8.02780 11.20771 -0.007135 0.000000 -0.002930 10.61192 -0.00000 15.74420 0.015787 0.000000 0.013528 0.67237 8.02780 15.74420 0.015787 -0.000000 0.013528 14.64648 4.02333 11.62698 -0.000162 0.003454 0.000460 14.64648 12.03227 11.62698 -0.000162 -0.003454 0.000460 4.70693 12.05113 11.62698 -0.000162 0.003454 0.000460 4.70693 4.00447 11.62698 -0.000162 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0.003541 0.002521 0.002708 13.57861 13.94379 9.63633 0.003541 -0.002521 0.002708 3.63906 10.13961 9.63633 0.003541 0.002521 0.002708 3.63906 5.91599 9.63633 0.003541 -0.002521 0.002708 8.28714 4.95239 8.83335 0.005197 -0.010162 -0.000986 8.28714 11.10321 8.83335 0.005197 0.010162 -0.000986 18.22669 12.98019 8.83335 0.005197 -0.010162 -0.000986 18.22669 3.07541 8.83335 0.005197 0.010162 -0.000986 8.94499 6.18991 16.77000 0.001521 -0.000317 -0.005875 8.94499 9.86569 16.77000 0.001521 0.000317 -0.005875 18.88454 14.21771 16.77000 0.001521 -0.000317 -0.005875 18.88454 1.83789 16.77000 0.001521 0.000317 -0.005875 9.41812 5.80733 8.32929 -0.012797 -0.003250 0.002053 9.41812 10.24827 8.32929 -0.012797 0.003250 0.002053 19.35767 13.83513 8.32929 -0.012797 -0.003250 0.002053 19.35767 2.22047 8.32929 -0.012797 0.003250 0.002053 10.45953 6.72878 16.82701 0.005985 -0.001345 -0.008443 10.45953 9.32682 16.82701 0.005985 0.001345 -0.008443 0.51998 14.75658 16.82701 0.005985 -0.001345 -0.008443 0.51998 1.29902 16.82701 0.005985 0.001345 -0.008443 8.95280 1.95909 13.00762 0.002863 0.001733 -0.001838 8.95280 14.09651 13.00762 0.002863 -0.001733 -0.001838 18.89235 9.98689 13.00762 0.002863 0.001733 -0.001838 18.89235 6.06871 13.00762 0.002863 -0.001733 -0.001838 10.91738 1.29811 9.48781 -0.001568 0.002419 0.004334 10.91738 14.75749 9.48781 -0.001568 -0.002419 0.004334 0.97783 9.32591 9.48781 -0.001568 0.002419 0.004334 0.97783 6.72969 9.48781 -0.001568 -0.002419 0.004334 10.50168 2.20612 13.24206 0.001771 0.005301 0.001590 10.50168 13.84948 13.24206 0.001771 -0.005301 0.001590 0.56213 10.23392 13.24206 0.001771 0.005301 0.001590 0.56213 5.82168 13.24206 0.001771 -0.005301 0.001590 9.34284 1.22386 9.28989 -0.002678 0.000594 0.002225 9.34284 14.83174 9.28989 -0.002678 -0.000594 0.002225 19.28239 9.25166 9.28989 -0.002678 0.000594 0.002225 19.28239 6.80394 9.28989 -0.002678 -0.000594 0.002225 5.97269 1.86267 10.63051 -0.004546 -0.002217 0.001340 5.97269 14.19293 10.63051 -0.004546 0.002217 0.001340 15.91224 9.89047 10.63051 -0.004546 -0.002217 0.001340 15.91224 6.16513 10.63051 -0.004546 0.002217 0.001340 13.86627 1.85458 12.90466 -0.001675 -0.001003 -0.003948 13.86627 14.20102 12.90466 -0.001675 0.001003 -0.003948 3.92672 9.88238 12.90466 -0.001675 -0.001003 -0.003948 3.92672 6.17322 12.90466 -0.001675 0.001003 -0.003948 6.78675 3.19080 10.34212 -0.014552 -0.002868 -0.003362 6.78675 12.86480 10.34212 -0.014552 0.002868 -0.003362 16.72630 11.21860 10.34212 -0.014552 -0.002868 -0.003362 16.72630 4.83700 10.34212 -0.014552 0.002868 -0.003362 12.80617 2.93516 13.30920 -0.005207 0.002024 0.006125 12.80617 13.12044 13.30920 -0.005207 -0.002024 0.006125 2.86662 10.96296 13.30920 -0.005207 0.002024 0.006125 2.86662 5.09264 13.30920 -0.005207 -0.002024 0.006125 16.51785 -0.00000 14.50817 -0.010322 -0.000000 -0.003783 6.57830 8.02780 14.50817 -0.010322 -0.000000 -0.003783 3.18666 -0.00000 7.42860 0.005033 -0.000000 -0.004606 13.12621 8.02780 7.42860 0.005033 -0.000000 -0.004606 17.47122 -0.00000 15.78277 0.003751 -0.000000 -0.000964 7.53167 8.02780 15.78277 0.003751 0.000000 -0.000964 1.90217 -0.00000 6.50818 -0.001513 -0.000000 -0.004488 11.84172 8.02780 6.50818 -0.001513 0.000000 -0.004488 ----------------------------------------------------------------------------------- total drift: -0.104815 0.000000 0.017765 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6199294803 eV energy without entropy= -1359.6199294803 energy(sigma->0) = -1359.61992948 d Force = 0.7826469E-04[ 0.527E-04, 0.104E-03] d Energy = 0.8274055E-04-0.448E-05 d Force =-0.1888518E+01[-0.189E+01,-0.189E+01] d Ewald =-0.1888519E+01 0.722E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1965916E-03 (-0.5502623E-02) number of electron 1119.9999962 magnetization augmentation part 69.8022900 magnetization free energy = -0.134132049684E+04 energy without entropy= -0.134132049684E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1100611E-03 (-0.1368076E-03) number of electron 1119.9999962 magnetization augmentation part 69.8022056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 1.0931 free energy = -0.134132060690E+04 energy without entropy= -0.134132060690E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1109439E-04 (-0.4338567E-05) number of electron 1119.9999962 magnetization augmentation part 69.8023003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 1.0692 1.9254 free energy = -0.134132059581E+04 energy without entropy= -0.134132059581E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3673951E-05 (-0.1581458E-05) number of electron 1119.9999962 magnetization augmentation part 69.8023003 magnetization free energy = -0.134132059213E+04 energy without entropy= -0.134132059213E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7426 2 -38.7426 3 -39.9188 4 -39.9188 5 -39.1500 6 -39.1500 7 -39.7008 8 -39.7008 9 -38.2377 10 -38.2377 11 -38.2377 12 -38.2377 13 -40.1869 14 -40.1869 15 -40.1869 16 -40.1869 17 -98.1046 18 -98.1046 19 -98.1046 20 -98.1046 21 -99.1338 22 -99.1338 23 -99.1338 24 -99.1338 25 -99.2052 26 -99.2052 27 -99.2052 28 -99.2052 29 -98.0340 30 -98.0340 31 -98.0340 32 -98.0340 33 -95.4053 34 -95.4053 35 -95.4053 36 -95.4053 37 -97.2556 38 -97.2556 39 -97.7029 40 -97.7029 41 -97.3921 42 -97.3921 43 -97.7734 44 -97.7734 45 -96.7621 46 -96.7621 47 -96.7621 48 -96.7621 49 -77.5011 50 -77.5011 51 -77.5011 52 -77.5011 53 -77.7468 54 -77.7468 55 -77.7468 56 -77.7468 57 -77.4098 58 -77.4098 59 -77.4098 60 -77.4098 61 -77.7854 62 -77.7854 63 -77.7854 64 -77.7854 65 -77.7682 66 -77.7682 67 -77.7682 68 -77.7682 69 -79.0981 70 -79.0981 71 -79.0981 72 -79.0981 73 -78.6759 74 -78.6759 75 -78.6759 76 -78.6759 77 -78.2767 78 -78.2767 79 -78.2767 80 -78.2767 81 -78.7257 82 -78.7257 83 -78.7257 84 -78.7257 85 -78.7844 86 -78.7844 87 -78.7844 88 -78.7844 89 -78.8299 90 -78.8299 91 -78.8299 92 -78.8299 93 -77.8099 94 -77.8099 95 -77.8099 96 -77.8099 97 -77.9030 98 -77.9030 99 -77.9030 100 -77.9030 101 -78.9272 102 -78.9272 103 -78.9272 104 -78.9272 105 -78.9748 106 -78.9748 107 -78.9748 108 -78.9748 109 -77.4612 110 -77.4612 111 -77.4612 112 -77.4612 113 -79.5332 114 -79.5332 115 -79.0958 116 -79.0958 117 -78.5228 118 -78.5228 119 -79.4622 120 -79.4622 121 -78.8901 122 -78.8901 123 -78.8901 124 -78.8901 125 -80.0260 126 -80.0260 127 -80.0260 128 -80.0260 129 -78.1819 130 -78.1819 131 -78.1819 132 -78.1819 133 -78.4632 134 -78.4632 135 -78.4632 136 -78.4632 137 -78.7738 138 -78.7738 139 -78.7738 140 -78.7738 141 -79.4915 142 -79.4915 143 -79.4915 144 -79.4915 145 -79.3476 146 -79.3476 147 -79.3476 148 -79.3476 149 -78.8694 150 -78.8694 151 -78.8694 152 -78.8694 153 -78.3042 154 -78.3042 155 -79.6517 156 -79.6517 157 -43.1155 158 -43.1155 159 -42.5982 160 -42.5982 161 -43.2667 162 -43.2667 163 -43.2667 164 -43.2667 165 -43.6638 166 -43.6638 167 -43.6638 168 -43.6638 169 -43.0212 170 -43.0212 171 -43.0212 172 -43.0212 173 -43.0901 174 -43.0901 175 -42.6047 176 -42.6047 177 -42.4008 178 -42.4008 179 -42.8532 180 -42.8532 181 -41.4590 182 -41.4590 183 -42.8945 184 -42.8945 185 -42.4524 186 -42.4524 187 -43.4005 188 -43.4005 189 -42.2298 190 -42.2298 191 -42.2298 192 -42.2298 193 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2.95168 14.59043 -0.002377 0.014573 0.029930 11.74202 13.10392 14.59043 -0.002377 -0.014573 0.029930 1.80247 10.97948 14.59043 -0.002377 0.014573 0.029930 1.80247 5.07612 14.59043 -0.002377 -0.014573 0.029930 6.23508 5.36346 11.47002 -0.012669 0.001982 0.006330 6.23508 10.69214 11.47002 -0.012669 -0.001982 0.006330 16.17463 13.39126 11.47002 -0.012669 0.001982 0.006330 16.17463 2.66434 11.47002 -0.012669 -0.001982 0.006330 13.16828 5.33046 11.18041 -0.001793 0.004060 -0.000395 13.16828 10.72514 11.18041 -0.001793 -0.004060 -0.000395 3.22873 13.35826 11.18041 -0.001793 0.004060 -0.000395 3.22873 2.69734 11.18041 -0.001793 -0.004060 -0.000395 13.83122 2.70138 15.88278 -0.019751 0.014360 -0.004437 13.83122 13.35422 15.88278 -0.019751 -0.014360 -0.004437 3.89167 10.72918 15.88278 -0.019751 0.014360 -0.004437 3.89167 5.32642 15.88278 -0.019751 -0.014360 -0.004437 8.17919 -0.00000 9.05247 0.001255 0.000000 -0.028197 18.11874 8.02780 9.05247 0.001255 0.000000 -0.028197 11.39001 -0.00000 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9.85201 9.84170 16.27255 -0.000197 -0.000442 -0.002820 19.79156 14.24170 16.27255 -0.000197 0.000442 -0.002820 19.79156 1.81390 16.27255 -0.000197 -0.000442 -0.002820 9.86064 1.98937 12.52236 0.020960 0.004443 -0.012969 9.86064 14.06623 12.52236 0.020960 -0.004443 -0.012969 19.80019 10.01717 12.52236 0.020960 0.004443 -0.012969 19.80019 6.03843 12.52236 0.020960 -0.004443 -0.012969 10.09441 1.84429 9.51935 -0.000090 -0.013303 0.009230 10.09441 14.21131 9.51935 -0.000090 0.013303 0.009230 0.15486 9.87209 9.51935 -0.000090 -0.013303 0.009230 0.15486 6.18351 9.51935 -0.000090 0.013303 0.009230 5.87074 2.80894 10.31659 0.006643 0.011221 -0.000763 5.87074 13.24666 10.31659 0.006643 -0.011221 -0.000763 15.81029 10.83674 10.31659 0.006643 0.011221 -0.000763 15.81029 5.21886 10.31659 0.006643 -0.011221 -0.000763 13.45358 2.69074 12.57475 0.014016 -0.015750 0.007455 13.45358 13.36486 12.57475 0.014016 0.015750 0.007455 3.51403 10.71854 12.57475 0.014016 -0.015750 0.007455 3.51403 5.33706 12.57475 0.014016 0.015750 0.007455 17.45706 -0.00000 14.79392 0.022467 0.000000 0.007649 7.51751 8.02780 14.79392 0.022467 0.000000 0.007649 2.17207 -0.00000 7.44237 -0.025192 0.000000 0.001452 12.11162 8.02780 7.44237 -0.025192 0.000000 0.001452 19.62771 -0.00000 11.20748 -0.006428 0.000000 -0.001543 9.68816 8.02780 11.20748 -0.006428 0.000000 -0.001543 10.61190 -0.00000 15.74492 0.011681 0.000000 0.009243 0.67235 8.02780 15.74492 0.011681 0.000000 0.009243 14.64645 4.02314 11.62695 -0.000043 0.007711 0.001316 14.64645 12.03246 11.62695 -0.000043 -0.007711 0.001316 4.70690 12.05094 11.62695 -0.000043 0.007711 0.001316 4.70690 4.00466 11.62695 -0.000043 -0.007711 0.001316 9.97901 3.24268 10.97149 -0.009171 -0.002686 0.008276 9.97901 12.81292 10.97149 -0.009171 0.002686 0.008276 0.03946 11.27048 10.97149 -0.009171 -0.002686 0.008276 0.03946 4.78512 10.97149 -0.009171 0.002686 0.008276 10.68146 4.63076 15.36995 -0.004911 0.003220 0.000490 10.68146 11.42484 15.36995 -0.004911 -0.003220 0.000490 0.74191 12.65856 15.36995 -0.004911 0.003220 0.000490 0.74191 3.39704 15.36995 -0.004911 -0.003220 0.000490 7.54766 -0.00000 8.29948 0.013727 0.000000 0.015603 17.48721 8.02780 8.29948 0.013727 0.000000 0.015603 12.36514 -0.00000 13.73212 -0.014111 0.000000 0.001771 2.42559 8.02780 13.73212 -0.014111 0.000000 0.001771 7.57724 -0.00000 9.86195 -0.006828 0.000000 0.017192 17.51679 8.02780 9.86195 -0.006828 0.000000 0.017192 10.92974 -0.00000 13.01063 -0.000110 0.000000 0.023128 0.99019 8.02780 13.01063 -0.000110 0.000000 0.023128 18.80846 -0.00000 13.84476 0.003724 0.000000 0.002666 8.86891 8.02780 13.84476 0.003724 0.000000 0.002666 0.74743 -0.00000 8.53780 0.003568 0.000000 -0.006705 10.68698 8.02780 8.53780 0.003568 0.000000 -0.006705 0.51455 -0.00000 13.82641 -0.010902 0.000000 -0.007633 10.45410 8.02780 13.82641 -0.010902 0.000000 -0.007633 19.03109 -0.00000 8.46467 -0.020360 0.000000 -0.019194 9.09154 8.02780 8.46467 -0.020360 0.000000 -0.019194 4.55325 2.69879 13.90878 0.004389 -0.006031 0.006287 4.55325 13.35681 13.90878 0.004389 0.006031 0.006287 14.49280 10.72659 13.90878 0.004389 -0.006031 0.006287 14.49280 5.32901 13.90878 0.004389 0.006031 0.006287 15.02891 2.63607 9.38951 0.001794 -0.002090 -0.000522 15.02891 13.41953 9.38951 0.001794 0.002090 -0.000522 5.08936 10.66387 9.38951 0.001794 -0.002090 -0.000522 5.08936 5.39173 9.38951 0.001794 0.002090 -0.000522 6.16041 2.58915 13.54644 0.009559 0.005631 0.001990 6.16041 13.46645 13.54644 0.009559 -0.005631 0.001990 16.09996 10.61695 13.54644 0.009559 0.005631 0.001990 16.09996 5.43865 13.54644 0.009559 -0.005631 0.001990 13.57852 2.11192 9.63640 0.003876 0.001763 0.002678 13.57852 13.94368 9.63640 0.003876 -0.001763 0.002678 3.63897 10.13972 9.63640 0.003876 0.001763 0.002678 3.63897 5.91588 9.63640 0.003876 -0.001763 0.002678 8.28725 4.95203 8.83328 0.006386 -0.009270 -0.000952 8.28725 11.10357 8.83328 0.006386 0.009270 -0.000952 18.22680 12.97983 8.83328 0.006386 -0.009270 -0.000952 18.22680 3.07577 8.83328 0.006386 0.009270 -0.000952 8.94486 6.18989 16.76980 0.003940 0.001002 -0.005413 8.94486 9.86571 16.76980 0.003940 -0.001002 -0.005413 18.88441 14.21769 16.76980 0.003940 0.001002 -0.005413 18.88441 1.83791 16.76980 0.003940 -0.001002 -0.005413 9.41815 5.80753 8.32943 -0.013828 -0.004060 0.002889 9.41815 10.24807 8.32943 -0.013828 0.004060 0.002889 19.35770 13.83533 8.32943 -0.013828 -0.004060 0.002889 19.35770 2.22027 8.32943 -0.013828 0.004060 0.002889 10.45975 6.72883 16.82673 0.003660 -0.001909 -0.008443 10.45975 9.32677 16.82673 0.003660 0.001909 -0.008443 0.52020 14.75663 16.82673 0.003660 -0.001909 -0.008443 0.52020 1.29897 16.82673 0.003660 0.001909 -0.008443 8.95317 1.95905 13.00752 -0.007876 0.000944 0.006055 8.95317 14.09655 13.00752 -0.007876 -0.000944 0.006055 18.89272 9.98685 13.00752 -0.007876 0.000944 0.006055 18.89272 6.06875 13.00752 -0.007876 -0.000944 0.006055 10.91727 1.29807 9.48795 -0.002129 0.003937 0.004878 10.91727 14.75753 9.48795 -0.002129 -0.003937 0.004878 0.97772 9.32587 9.48795 -0.002129 0.003937 0.004878 0.97772 6.72973 9.48795 -0.002129 -0.003937 0.004878 10.50203 2.20631 13.24206 -0.000856 0.004708 0.002694 10.50203 13.84929 13.24206 -0.000856 -0.004708 0.002694 0.56248 10.23411 13.24206 -0.000856 0.004708 0.002694 0.56248 5.82149 13.24206 -0.000856 -0.004708 0.002694 9.34285 1.22376 9.28988 -0.002928 0.002472 0.003509 9.34285 14.83184 9.28988 -0.002928 -0.002472 0.003509 19.28240 9.25156 9.28988 -0.002928 0.002472 0.003509 19.28240 6.80404 9.28988 -0.002928 -0.002472 0.003509 5.97275 1.86276 10.63041 -0.006659 -0.006224 0.002923 5.97275 14.19284 10.63041 -0.006659 0.006224 0.002923 15.91230 9.89056 10.63041 -0.006659 -0.006224 0.002923 15.91230 6.16504 10.63041 -0.006659 0.006224 0.002923 13.86616 1.85462 12.90477 -0.001738 0.002662 -0.007204 13.86616 14.20098 12.90477 -0.001738 -0.002662 -0.007204 3.92661 9.88242 12.90477 -0.001738 0.002662 -0.007204 3.92661 6.17318 12.90477 -0.001738 -0.002662 -0.007204 6.78664 3.19067 10.34204 -0.020949 -0.003580 -0.003950 6.78664 12.86493 10.34204 -0.020949 0.003580 -0.003950 16.72619 11.21847 10.34204 -0.020949 -0.003580 -0.003950 16.72619 4.83713 10.34204 -0.020949 0.003580 -0.003950 12.80635 2.93495 13.30925 -0.008059 0.006211 0.008075 12.80635 13.12065 13.30925 -0.008059 -0.006211 0.008075 2.86680 10.96275 13.30925 -0.008059 0.006211 0.008075 2.86680 5.09285 13.30925 -0.008059 -0.006211 0.008075 16.51796 -0.00000 14.50807 -0.015624 0.000000 -0.003738 6.57841 8.02780 14.50807 -0.015624 0.000000 -0.003738 3.18630 -0.00000 7.42845 0.017589 0.000000 -0.004386 13.12585 8.02780 7.42845 0.017589 0.000000 -0.004386 17.47145 -0.00000 15.78274 0.002169 0.000000 -0.002778 7.53190 8.02780 15.78274 0.002169 0.000000 -0.002778 1.90217 -0.00000 6.50812 -0.002400 0.000000 -0.007004 11.84172 8.02780 6.50812 -0.002400 0.000000 -0.007004 ----------------------------------------------------------------------------------- total drift: -0.097872 0.000000 0.011217 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6198777747 eV energy without entropy= -1359.6198777747 energy(sigma->0) = -1359.61987777 d Force =-0.4932340E-04[-0.204E-03, 0.105E-03] d Energy =-0.5170552E-04 0.238E-05 d Force =-0.3776623E+01[-0.378E+01,-0.378E+01] d Ewald =-0.3776623E+01-0.368E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4642304E-04 (-0.2410296E-02) number of electron 1119.9999962 magnetization augmentation part 69.8016843 magnetization free energy = -0.134132064223E+04 energy without entropy= -0.134132064223E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5160103E-04 (-0.5999233E-04) number of electron 1119.9999962 magnetization augmentation part 69.8017476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.134132069383E+04 energy without entropy= -0.134132069383E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4078713E-05 (-0.1433091E-05) number of electron 1119.9999962 magnetization augmentation part 69.8017476 magnetization free energy = -0.134132068975E+04 energy without entropy= -0.134132068975E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7426 2 -38.7426 3 -39.9189 4 -39.9189 5 -39.1500 6 -39.1500 7 -39.7005 8 -39.7005 9 -38.2376 10 -38.2376 11 -38.2376 12 -38.2376 13 -40.1870 14 -40.1870 15 -40.1870 16 -40.1870 17 -98.1049 18 -98.1049 19 -98.1049 20 -98.1049 21 -99.1340 22 -99.1340 23 -99.1340 24 -99.1340 25 -99.2055 26 -99.2055 27 -99.2055 28 -99.2055 29 -98.0335 30 -98.0335 31 -98.0335 32 -98.0335 33 -95.4052 34 -95.4052 35 -95.4052 36 -95.4052 37 -97.2560 38 -97.2560 39 -97.7029 40 -97.7029 41 -97.3924 42 -97.3924 43 -97.7737 44 -97.7737 45 -96.7621 46 -96.7621 47 -96.7621 48 -96.7621 49 -77.4993 50 -77.4993 51 -77.4993 52 -77.4993 53 -77.7466 54 -77.7466 55 -77.7466 56 -77.7466 57 -77.4113 58 -77.4113 59 -77.4113 60 -77.4113 61 -77.7860 62 -77.7860 63 -77.7860 64 -77.7860 65 -77.7680 66 -77.7680 67 -77.7680 68 -77.7680 69 -79.0980 70 -79.0980 71 -79.0980 72 -79.0980 73 -78.6763 74 -78.6763 75 -78.6763 76 -78.6763 77 -78.2779 78 -78.2779 79 -78.2779 80 -78.2779 81 -78.7241 82 -78.7241 83 -78.7241 84 -78.7241 85 -78.7839 86 -78.7839 87 -78.7839 88 -78.7839 89 -78.8306 90 -78.8306 91 -78.8306 92 -78.8306 93 -77.8089 94 -77.8089 95 -77.8089 96 -77.8089 97 -77.9027 98 -77.9027 99 -77.9027 100 -77.9027 101 -78.9267 102 -78.9267 103 -78.9267 104 -78.9267 105 -78.9757 106 -78.9757 107 -78.9757 108 -78.9757 109 -77.4625 110 -77.4625 111 -77.4625 112 -77.4625 113 -79.5328 114 -79.5328 115 -79.0968 116 -79.0968 117 -78.5229 118 -78.5229 119 -79.4614 120 -79.4614 121 -78.8903 122 -78.8903 123 -78.8903 124 -78.8903 125 -80.0259 126 -80.0259 127 -80.0259 128 -80.0259 129 -78.1820 130 -78.1820 131 -78.1820 132 -78.1820 133 -78.4631 134 -78.4631 135 -78.4631 136 -78.4631 137 -78.7733 138 -78.7733 139 -78.7733 140 -78.7733 141 -79.4915 142 -79.4915 143 -79.4915 144 -79.4915 145 -79.3474 146 -79.3474 147 -79.3474 148 -79.3474 149 -78.8691 150 -78.8691 151 -78.8691 152 -78.8691 153 -78.3044 154 -78.3044 155 -79.6509 156 -79.6509 157 -43.1152 158 -43.1152 159 -42.5980 160 -42.5980 161 -43.2667 162 -43.2667 163 -43.2667 164 -43.2667 165 -43.6636 166 -43.6636 167 -43.6636 168 -43.6636 169 -43.0207 170 -43.0207 171 -43.0207 172 -43.0207 173 -43.0916 174 -43.0916 175 -42.6060 176 -42.6060 177 -42.3991 178 -42.3991 179 -42.8552 180 -42.8552 181 -41.4588 182 -41.4588 183 -42.8932 184 -42.8932 185 -42.4529 186 -42.4529 187 -43.3979 188 -43.3979 189 -42.2290 190 -42.2290 191 -42.2290 192 -42.2290 193 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11.74200 2.95180 14.59059 -0.001550 0.012110 0.024000 11.74200 13.10380 14.59059 -0.001550 -0.012110 0.024000 1.80245 10.97960 14.59059 -0.001550 0.012110 0.024000 1.80245 5.07600 14.59059 -0.001550 -0.012110 0.024000 6.23503 5.36338 11.47003 -0.008595 0.003118 0.006815 6.23503 10.69222 11.47003 -0.008595 -0.003118 0.006815 16.17458 13.39118 11.47003 -0.008595 0.003118 0.006815 16.17458 2.66442 11.47003 -0.008595 -0.003118 0.006815 13.16841 5.33047 11.18037 -0.003289 0.005007 -0.000340 13.16841 10.72513 11.18037 -0.003289 -0.005007 -0.000340 3.22886 13.35827 11.18037 -0.003289 0.005007 -0.000340 3.22886 2.69733 11.18037 -0.003289 -0.005007 -0.000340 13.83116 2.70145 15.88270 -0.006981 0.014189 -0.005284 13.83116 13.35415 15.88270 -0.006981 -0.014189 -0.005284 3.89161 10.72925 15.88270 -0.006981 0.014189 -0.005284 3.89161 5.32635 15.88270 -0.006981 -0.014189 -0.005284 8.17920 -0.00000 9.05239 0.002635 -0.000000 -0.020587 18.11875 8.02780 9.05239 0.002635 -0.000000 -0.020587 11.39007 -0.00000 13.86901 -0.001814 -0.000000 0.001968 1.45052 8.02780 13.86901 -0.001814 -0.000000 0.001968 19.61273 -0.00000 13.24444 0.002449 -0.000000 -0.007009 9.67318 8.02780 13.24444 0.002449 -0.000000 -0.007009 19.79305 -0.00000 9.06739 0.014742 -0.000000 0.006609 9.85350 8.02780 9.06739 0.014742 -0.000000 0.006609 5.27997 3.02126 13.31152 -0.003876 0.003585 -0.015591 5.27997 13.03434 13.31152 -0.003876 -0.003585 -0.015591 15.21952 11.04906 13.31152 -0.003876 0.003585 -0.015591 15.21952 5.00654 13.31152 -0.003876 -0.003585 -0.015591 14.13023 2.93553 9.61725 0.001362 -0.006044 0.009200 14.13023 13.12007 9.61725 0.001362 0.006044 0.009200 4.19068 10.96333 9.61725 0.001362 -0.006044 0.009200 4.19068 5.09227 9.61725 0.001362 0.006044 0.009200 8.55256 5.46203 8.04109 0.013127 0.004677 0.004241 8.55256 10.59357 8.04109 0.013127 -0.004677 0.004241 18.49211 13.48983 8.04109 0.013127 0.004677 0.004241 18.49211 2.56577 8.04109 0.013127 -0.004677 0.004241 9.85201 6.21382 16.27264 0.000228 0.000966 -0.003108 9.85201 9.84178 16.27264 0.000228 -0.000966 -0.003108 19.79156 14.24162 16.27264 0.000228 0.000966 -0.003108 19.79156 1.81398 16.27264 0.000228 -0.000966 -0.003108 9.86063 1.98943 12.52214 0.011613 0.002459 -0.005944 9.86063 14.06617 12.52214 0.011613 -0.002459 -0.005944 19.80018 10.01723 12.52214 0.011613 0.002459 -0.005944 19.80018 6.03837 12.52214 0.011613 -0.002459 -0.005944 10.09448 1.84428 9.51912 -0.000597 -0.011335 0.011181 10.09448 14.21132 9.51912 -0.000597 0.011335 0.011181 0.15493 9.87208 9.51912 -0.000597 -0.011335 0.011181 0.15493 6.18352 9.51912 -0.000597 0.011335 0.011181 5.87095 2.80895 10.31661 0.000535 0.007954 -0.000478 5.87095 13.24665 10.31661 0.000535 -0.007954 -0.000478 15.81050 10.83675 10.31661 0.000535 0.007954 -0.000478 15.81050 5.21885 10.31661 0.000535 -0.007954 -0.000478 13.45340 2.69050 12.57471 0.013972 -0.008358 0.005798 13.45340 13.36510 12.57471 0.013972 0.008358 0.005798 3.51385 10.71830 12.57471 0.013972 -0.008358 0.005798 3.51385 5.33730 12.57471 0.013972 0.008358 0.005798 17.45709 -0.00000 14.79396 0.018226 -0.000000 0.006046 7.51754 8.02780 14.79396 0.018226 -0.000000 0.006046 2.17203 -0.00000 7.44245 -0.017331 -0.000000 -0.000265 12.11158 8.02780 7.44245 -0.017331 -0.000000 -0.000265 19.62775 -0.00000 11.20763 -0.006638 -0.000000 -0.001890 9.68820 8.02780 11.20763 -0.006638 -0.000000 -0.001890 10.61191 -0.00000 15.74445 0.013599 -0.000000 0.012389 0.67236 8.02780 15.74445 0.013599 -0.000000 0.012389 14.64647 4.02326 11.62697 0.000067 0.005461 0.001340 14.64647 12.03234 11.62697 0.000067 -0.005461 0.001340 4.70692 12.05106 11.62697 0.000067 0.005461 0.001340 4.70692 4.00454 11.62697 0.000067 -0.005461 0.001340 9.97894 3.24261 10.97146 -0.007626 -0.001642 0.006860 9.97894 12.81299 10.97146 -0.007626 0.001642 0.006860 0.03939 11.27041 10.97146 -0.007626 -0.001642 0.006860 0.03939 4.78519 10.97146 -0.007626 0.001642 0.006860 10.68153 4.63070 15.37000 -0.004969 0.003098 0.001293 10.68153 11.42490 15.37000 -0.004969 -0.003098 0.001293 0.74198 12.65850 15.37000 -0.004969 0.003098 0.001293 0.74198 3.39710 15.37000 -0.004969 -0.003098 0.001293 7.54774 -0.00000 8.29951 0.010211 -0.000000 0.012407 17.48729 8.02780 8.29951 0.010211 -0.000000 0.012407 12.36514 -0.00000 13.73187 -0.011303 -0.000000 0.002254 2.42559 8.02780 13.73187 -0.011303 -0.000000 0.002254 7.57734 -0.00000 9.86212 -0.005066 -0.000000 0.012928 17.51689 8.02780 9.86212 -0.005066 -0.000000 0.012928 10.92996 -0.00000 13.01042 -0.002911 -0.000000 0.019896 0.99041 8.02780 13.01042 -0.002911 -0.000000 0.019896 18.80857 -0.00000 13.84493 0.003246 -0.000000 0.000280 8.86902 8.02780 13.84493 0.003246 -0.000000 0.000280 0.74747 -0.00000 8.53791 0.001536 -0.000000 -0.005216 10.68702 8.02780 8.53791 0.001536 -0.000000 -0.005216 0.51441 -0.00000 13.82655 -0.008116 -0.000000 -0.007904 10.45396 8.02780 13.82655 -0.008116 -0.000000 -0.007904 19.03103 -0.00000 8.46469 -0.014342 -0.000000 -0.014032 9.09148 8.02780 8.46469 -0.014342 -0.000000 -0.014032 4.55309 2.69881 13.90882 0.005683 -0.004801 0.004400 4.55309 13.35679 13.90882 0.005683 0.004801 0.004400 14.49264 10.72661 13.90882 0.005683 -0.004801 0.004400 14.49264 5.32899 13.90882 0.005683 0.004801 0.004400 15.02888 2.63610 9.38941 0.002318 -0.001960 -0.000417 15.02888 13.41950 9.38941 0.002318 0.001960 -0.000417 5.08933 10.66390 9.38941 0.002318 -0.001960 -0.000417 5.08933 5.39170 9.38941 0.002318 0.001960 -0.000417 6.16023 2.58909 13.54661 0.009055 0.007075 0.000400 6.16023 13.46651 13.54661 0.009055 -0.007075 0.000400 16.09978 10.61689 13.54661 0.009055 0.007075 0.000400 16.09978 5.43871 13.54661 0.009055 -0.007075 0.000400 13.57858 2.11185 9.63635 0.003820 0.002415 0.002758 13.57858 13.94375 9.63635 0.003820 -0.002415 0.002758 3.63903 10.13965 9.63635 0.003820 0.002415 0.002758 3.63903 5.91595 9.63635 0.003820 -0.002415 0.002758 8.28718 4.95227 8.83333 0.005678 -0.009976 -0.001000 8.28718 11.10333 8.83333 0.005678 0.009976 -0.001000 18.22673 12.98007 8.83333 0.005678 -0.009976 -0.001000 18.22673 3.07553 8.83333 0.005678 0.009976 -0.001000 8.94495 6.18990 16.76993 0.002180 0.000212 -0.005661 8.94495 9.86570 16.76993 0.002180 -0.000212 -0.005661 18.88450 14.21770 16.76993 0.002180 0.000212 -0.005661 18.88450 1.83790 16.76993 0.002180 -0.000212 -0.005661 9.41813 5.80740 8.32934 -0.013214 -0.003570 0.002369 9.41813 10.24820 8.32934 -0.013214 0.003570 0.002369 19.35768 13.83520 8.32934 -0.013214 -0.003570 0.002369 19.35768 2.22040 8.32934 -0.013214 0.003570 0.002369 10.45960 6.72880 16.82692 0.005241 -0.001470 -0.008630 10.45960 9.32680 16.82692 0.005241 0.001470 -0.008630 0.52005 14.75660 16.82692 0.005241 -0.001470 -0.008630 0.52005 1.29900 16.82692 0.005241 0.001470 -0.008630 8.95292 1.95908 13.00759 -0.001439 0.001401 0.001333 8.95292 14.09652 13.00759 -0.001439 -0.001401 0.001333 18.89247 9.98688 13.00759 -0.001439 0.001401 0.001333 18.89247 6.06872 13.00759 -0.001439 -0.001401 0.001333 10.91734 1.29810 9.48785 -0.001935 0.002949 0.004706 10.91734 14.75750 9.48785 -0.001935 -0.002949 0.004706 0.97779 9.32590 9.48785 -0.001935 0.002949 0.004706 0.97779 6.72970 9.48785 -0.001935 -0.002949 0.004706 10.50180 2.20619 13.24206 0.000977 0.005089 0.002121 10.50180 13.84941 13.24206 0.000977 -0.005089 0.002121 0.56225 10.23399 13.24206 0.000977 0.005089 0.002121 0.56225 5.82161 13.24206 0.000977 -0.005089 0.002121 9.34284 1.22382 9.28988 -0.002848 0.001156 0.002830 9.34284 14.83178 9.28988 -0.002848 -0.001156 0.002830 19.28239 9.25162 9.28988 -0.002848 0.001156 0.002830 19.28239 6.80398 9.28988 -0.002848 -0.001156 0.002830 5.97271 1.86270 10.63048 -0.005283 -0.003943 0.002104 5.97271 14.19290 10.63048 -0.005283 0.003943 0.002104 15.91226 9.89050 10.63048 -0.005283 -0.003943 0.002104 15.91226 6.16510 10.63048 -0.005283 0.003943 0.002104 13.86624 1.85459 12.90470 -0.001594 0.000341 -0.004873 13.86624 14.20101 12.90470 -0.001594 -0.000341 -0.004873 3.92669 9.88239 12.90470 -0.001594 0.000341 -0.004873 3.92669 6.17321 12.90470 -0.001594 -0.000341 -0.004873 6.78671 3.19075 10.34209 -0.016916 -0.003261 -0.003479 6.78671 12.86485 10.34209 -0.016916 0.003261 -0.003479 16.72626 11.21855 10.34209 -0.016916 -0.003261 -0.003479 16.72626 4.83705 10.34209 -0.016916 0.003261 -0.003479 12.80623 2.93509 13.30921 -0.006056 0.003610 0.007000 12.80623 13.12051 13.30921 -0.006056 -0.003610 0.007000 2.86668 10.96289 13.30921 -0.006056 0.003610 0.007000 2.86668 5.09271 13.30921 -0.006056 -0.003610 0.007000 16.51789 -0.00000 14.50814 -0.012122 -0.000000 -0.003739 6.57834 8.02780 14.50814 -0.012122 -0.000000 -0.003739 3.18654 -0.00000 7.42855 0.009723 -0.000000 -0.004436 13.12609 8.02780 7.42855 0.009723 -0.000000 -0.004436 17.47130 -0.00000 15.78276 0.003225 -0.000000 -0.001501 7.53175 8.02780 15.78276 0.003225 -0.000000 -0.001501 1.90217 -0.00000 6.50816 -0.001796 -0.000000 -0.005431 11.84172 8.02780 6.50816 -0.001796 -0.000000 -0.005431 ----------------------------------------------------------------------------------- total drift: -0.107574 0.000000 0.013462 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6199448042 eV energy without entropy= -1359.6199448042 energy(sigma->0) = -1359.61994480 d Force = 0.6799299E-04[ 0.145E-05, 0.135E-03] d Energy = 0.6702945E-04 0.964E-06 d Force = 0.2490270E+01[ 0.249E+01, 0.249E+01] d Ewald = 0.2490269E+01 0.495E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1064970E-03 (-0.1424699E-01) number of electron 1119.9999963 magnetization augmentation part 69.8040082 magnetization free energy = -0.134132058733E+04 energy without entropy= -0.134132058733E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2885537E-03 (-0.3393508E-03) number of electron 1119.9999963 magnetization augmentation part 69.8038252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9497 0.9497 free energy = -0.134132087589E+04 energy without entropy= -0.134132087589E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2216715E-04 (-0.8757991E-05) number of electron 1119.9999963 magnetization augmentation part 69.8038803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 1.0742 1.6970 free energy = -0.134132085372E+04 energy without entropy= -0.134132085372E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6619026E-05 (-0.4854049E-05) number of electron 1119.9999963 magnetization augmentation part 69.8038803 magnetization free energy = -0.134132084710E+04 energy without entropy= -0.134132084710E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7441 2 -38.7441 3 -39.9181 4 -39.9181 5 -39.1497 6 -39.1497 7 -39.7012 8 -39.7012 9 -38.2387 10 -38.2387 11 -38.2387 12 -38.2387 13 -40.1864 14 -40.1864 15 -40.1864 16 -40.1864 17 -98.1046 18 -98.1046 19 -98.1046 20 -98.1046 21 -99.1334 22 -99.1334 23 -99.1334 24 -99.1334 25 -99.2044 26 -99.2044 27 -99.2044 28 -99.2044 29 -98.0351 30 -98.0351 31 -98.0351 32 -98.0351 33 -95.4057 34 -95.4057 35 -95.4057 36 -95.4057 37 -97.2552 38 -97.2552 39 -97.7035 40 -97.7035 41 -97.3930 42 -97.3930 43 -97.7724 44 -97.7724 45 -96.7622 46 -96.7622 47 -96.7622 48 -96.7622 49 -77.4991 50 -77.4991 51 -77.4991 52 -77.4991 53 -77.7483 54 -77.7483 55 -77.7483 56 -77.7483 57 -77.4148 58 -77.4148 59 -77.4148 60 -77.4148 61 -77.7852 62 -77.7852 63 -77.7852 64 -77.7852 65 -77.7672 66 -77.7672 67 -77.7672 68 -77.7672 69 -79.0976 70 -79.0976 71 -79.0976 72 -79.0976 73 -78.6793 74 -78.6793 75 -78.6793 76 -78.6793 77 -78.2798 78 -78.2798 79 -78.2798 80 -78.2798 81 -78.7202 82 -78.7202 83 -78.7202 84 -78.7202 85 -78.7823 86 -78.7823 87 -78.7823 88 -78.7823 89 -78.8283 90 -78.8283 91 -78.8283 92 -78.8283 93 -77.8052 94 -77.8052 95 -77.8052 96 -77.8052 97 -77.9018 98 -77.9018 99 -77.9018 100 -77.9018 101 -78.9255 102 -78.9255 103 -78.9255 104 -78.9255 105 -78.9761 106 -78.9761 107 -78.9761 108 -78.9761 109 -77.4660 110 -77.4660 111 -77.4660 112 -77.4660 113 -79.5324 114 -79.5324 115 -79.0948 116 -79.0948 117 -78.5226 118 -78.5226 119 -79.4610 120 -79.4610 121 -78.8901 122 -78.8901 123 -78.8901 124 -78.8901 125 -80.0258 126 -80.0258 127 -80.0258 128 -80.0258 129 -78.1813 130 -78.1813 131 -78.1813 132 -78.1813 133 -78.4637 134 -78.4637 135 -78.4637 136 -78.4637 137 -78.7731 138 -78.7731 139 -78.7731 140 -78.7731 141 -79.4909 142 -79.4909 143 -79.4909 144 -79.4909 145 -79.3483 146 -79.3483 147 -79.3483 148 -79.3483 149 -78.8698 150 -78.8698 151 -78.8698 152 -78.8698 153 -78.3040 154 -78.3040 155 -79.6512 156 -79.6512 157 -43.1144 158 -43.1144 159 -42.5966 160 -42.5966 161 -43.2661 162 -43.2661 163 -43.2661 164 -43.2661 165 -43.6631 166 -43.6631 167 -43.6631 168 -43.6631 169 -43.0201 170 -43.0201 171 -43.0201 172 -43.0201 173 -43.0939 174 -43.0939 175 -42.6059 176 -42.6059 177 -42.3963 178 -42.3963 179 -42.8543 180 -42.8543 181 -41.4587 182 -41.4587 183 -42.8952 184 -42.8952 185 -42.4542 186 -42.4542 187 -43.3946 188 -43.3946 189 -42.2291 190 -42.2291 191 -42.2291 192 -42.2291 193 -44.0250 194 -44.0250 195 -44.0250 196 -44.0250 197 -41.8620 198 -41.8620 199 -41.8620 200 -41.8620 201 -43.3107 202 -43.3107 203 -43.3107 204 -43.3107 205 -42.1215 206 -42.1215 207 -42.1215 208 -42.1215 209 -40.7152 210 -40.7152 211 -40.7152 212 -40.7152 213 -42.2727 214 -42.2727 215 -42.2727 216 -42.2727 217 -42.5989 218 -42.5989 219 -42.5989 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------------------------------------------------------------------------------------- Total -20.38713 5.93350 -6.43046 0.00000 0.00000 0.23441 in kB -4.26415 1.24104 -1.34499 0.00000 0.00000 0.04903 external pressure = -1.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.690E+02 -.821E-12 -.134E+04 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6.23498 10.69201 11.47013 -0.006454 -0.000803 0.004931 16.17453 13.39139 11.47013 -0.006454 0.000803 0.004931 16.17453 2.66421 11.47013 -0.006454 -0.000803 0.004931 13.16809 5.33054 11.18044 0.009775 0.001528 0.004312 13.16809 10.72506 11.18044 0.009775 -0.001528 0.004312 3.22854 13.35834 11.18044 0.009775 0.001528 0.004312 3.22854 2.69726 11.18044 0.009775 -0.001528 0.004312 13.83116 2.70155 15.88278 -0.005800 0.007345 -0.001751 13.83116 13.35405 15.88278 -0.005800 -0.007345 -0.001751 3.89161 10.72935 15.88278 -0.005800 0.007345 -0.001751 3.89161 5.32625 15.88278 -0.005800 -0.007345 -0.001751 8.17922 -0.00000 9.05220 0.002750 0.000000 -0.003834 18.11877 8.02780 9.05220 0.002750 0.000000 -0.003834 11.38993 -0.00000 13.86948 -0.001680 0.000000 0.008823 1.45038 8.02780 13.86948 -0.001680 0.000000 0.008823 19.61274 -0.00000 13.24435 -0.000679 0.000000 -0.014418 9.67319 8.02780 13.24435 -0.000679 0.000000 -0.014418 19.79327 -0.00000 9.06711 -0.005323 0.000000 0.004307 9.85372 8.02780 9.06711 -0.005323 0.000000 0.004307 5.28012 3.02104 13.31120 0.002545 0.003677 -0.014509 5.28012 13.03456 13.31120 0.002545 -0.003677 -0.014509 15.21967 11.04884 13.31120 0.002545 0.003677 -0.014509 15.21967 5.00676 13.31120 0.002545 -0.003677 -0.014509 14.13031 2.93543 9.61759 0.006021 -0.000096 0.007182 14.13031 13.12017 9.61759 0.006021 0.000096 0.007182 4.19076 10.96323 9.61759 0.006021 -0.000096 0.007182 4.19076 5.09237 9.61759 0.006021 0.000096 0.007182 8.55299 5.46195 8.04128 -0.009136 -0.005090 -0.000048 8.55299 10.59365 8.04128 -0.009136 0.005090 -0.000048 18.49254 13.48975 8.04128 -0.009136 -0.005090 -0.000048 18.49254 2.56585 8.04128 -0.009136 0.005090 -0.000048 9.85200 6.21398 16.27240 -0.000846 0.000331 -0.003475 9.85200 9.84162 16.27240 -0.000846 -0.000331 -0.003475 19.79155 14.24178 16.27240 -0.000846 0.000331 -0.003475 19.79155 1.81382 16.27240 -0.000846 -0.000331 -0.003475 9.86084 1.98935 12.52249 0.023695 0.005970 -0.016144 9.86084 14.06625 12.52249 0.023695 -0.005970 -0.016144 19.80039 10.01715 12.52249 0.023695 0.005970 -0.016144 19.80039 6.03845 12.52249 0.023695 -0.005970 -0.016144 10.09433 1.84410 9.51976 -0.003076 -0.009278 0.008279 10.09433 14.21150 9.51976 -0.003076 0.009278 0.008279 0.15478 9.87190 9.51976 -0.003076 -0.009278 0.008279 0.15478 6.18370 9.51976 -0.003076 0.009278 0.008279 5.87053 2.80906 10.31657 0.000867 0.001625 0.000445 5.87053 13.24654 10.31657 0.000867 -0.001625 0.000445 15.81008 10.83686 10.31657 0.000867 0.001625 0.000445 15.81008 5.21874 10.31657 0.000867 -0.001625 0.000445 13.45398 2.69083 12.57489 0.002332 -0.008254 0.010813 13.45398 13.36477 12.57489 0.002332 0.008254 0.010813 3.51443 10.71863 12.57489 0.002332 -0.008254 0.010813 3.51443 5.33697 12.57489 0.002332 0.008254 0.010813 17.45734 -0.00000 14.79397 0.003348 0.000000 -0.004141 7.51779 8.02780 14.79397 0.003348 0.000000 -0.004141 2.17182 -0.00000 7.44228 -0.015964 0.000000 0.001441 12.11137 8.02780 7.44228 -0.015964 0.000000 0.001441 19.62757 -0.00000 11.20731 -0.004231 0.000000 -0.001418 9.68802 8.02780 11.20731 -0.004231 0.000000 -0.001418 10.61211 -0.00000 15.74559 -0.000045 0.000000 0.002883 0.67256 8.02780 15.74559 -0.000045 0.000000 0.002883 14.64643 4.02310 11.62695 0.000388 0.007714 0.000290 14.64643 12.03250 11.62695 0.000388 -0.007714 0.000290 4.70688 12.05090 11.62695 0.000388 0.007714 0.000290 4.70688 4.00470 11.62695 0.000388 -0.007714 0.000290 9.97895 3.24272 10.97164 -0.008322 -0.003079 0.005135 9.97895 12.81288 10.97164 -0.008322 0.003079 0.005135 0.03940 11.27052 10.97164 -0.008322 -0.003079 0.005135 0.03940 4.78508 10.97164 -0.008322 0.003079 0.005135 10.68131 4.63087 15.36992 -0.002308 -0.000059 0.000744 10.68131 11.42473 15.36992 -0.002308 0.000059 0.000744 0.74176 12.65867 15.36992 -0.002308 -0.000059 0.000744 0.74176 3.39693 15.36992 -0.002308 0.000059 0.000744 7.54776 -0.00000 8.29965 0.003564 0.000000 0.001559 17.48731 8.02780 8.29965 0.003564 0.000000 0.001559 12.36496 -0.00000 13.73239 -0.011256 0.000000 -0.000125 2.42541 8.02780 13.73239 -0.011256 0.000000 -0.000125 7.57704 -0.00000 9.86200 0.001300 0.000000 0.007595 17.51659 8.02780 9.86200 0.001300 0.000000 0.007595 10.92948 -0.00000 13.01116 -0.002856 0.000000 0.015747 0.98993 8.02780 13.01116 -0.002856 0.000000 0.015747 18.80841 -0.00000 13.84459 0.005094 0.000000 0.003548 8.86886 8.02780 13.84459 0.005094 0.000000 0.003548 0.74742 -0.00000 8.53761 0.009045 0.000000 -0.009679 10.68697 8.02780 8.53761 0.009045 0.000000 -0.009679 0.51455 -0.00000 13.82614 -0.007184 0.000000 -0.003787 10.45410 8.02780 13.82614 -0.007184 0.000000 -0.003787 19.03091 -0.00000 8.46441 -0.003827 0.000000 -0.006056 9.09136 8.02780 8.46441 -0.003827 0.000000 -0.006056 4.55349 2.69869 13.90882 0.005119 -0.005201 0.004668 4.55349 13.35691 13.90882 0.005119 0.005201 0.004668 14.49304 10.72649 13.90882 0.005119 -0.005201 0.004668 14.49304 5.32911 13.90882 0.005119 0.005201 0.004668 15.02897 2.63601 9.38959 -0.000324 -0.001789 0.000176 15.02897 13.41959 9.38959 -0.000324 0.001789 0.000176 5.08942 10.66381 9.38959 -0.000324 -0.001789 0.000176 5.08942 5.39179 9.38959 -0.000324 0.001789 0.000176 6.16074 2.58933 13.54628 0.004818 0.007089 -0.000092 6.16074 13.46627 13.54628 0.004818 -0.007089 -0.000092 16.10029 10.61713 13.54628 0.004818 0.007089 -0.000092 16.10029 5.43847 13.54628 0.004818 -0.007089 -0.000092 13.57853 2.11203 9.63649 0.000896 -0.003159 0.002796 13.57853 13.94357 9.63649 0.000896 0.003159 0.002796 3.63898 10.13983 9.63649 0.000896 -0.003159 0.002796 3.63898 5.91577 9.63649 0.000896 0.003159 0.002796 8.28741 4.95163 8.83322 0.008506 -0.005943 -0.004723 8.28741 11.10397 8.83322 0.008506 0.005943 -0.004723 18.22696 12.97943 8.83322 0.008506 -0.005943 -0.004723 18.22696 3.07617 8.83322 0.008506 0.005943 -0.004723 8.94481 6.18988 16.76958 0.005178 0.002087 -0.004534 8.94481 9.86572 16.76958 0.005178 -0.002087 -0.004534 18.88436 14.21768 16.76958 0.005178 0.002087 -0.004534 18.88436 1.83792 16.76958 0.005178 -0.002087 -0.004534 9.41794 5.80759 8.32957 0.004503 0.002785 0.009765 9.41794 10.24801 8.32957 0.004503 -0.002785 0.009765 19.35749 13.83539 8.32957 0.004503 0.002785 0.009765 19.35749 2.22021 8.32957 0.004503 -0.002785 0.009765 10.45997 6.72883 16.82641 0.002458 -0.001600 -0.007481 10.45997 9.32677 16.82641 0.002458 0.001600 -0.007481 0.52042 14.75663 16.82641 0.002458 -0.001600 -0.007481 0.52042 1.29897 16.82641 0.002458 0.001600 -0.007481 8.95339 1.95904 13.00748 -0.008875 0.000444 0.008806 8.95339 14.09656 13.00748 -0.008875 -0.000444 0.008806 18.89294 9.98684 13.00748 -0.008875 0.000444 0.008806 18.89294 6.06876 13.00748 -0.008875 -0.000444 0.008806 10.91718 1.29810 9.48811 0.001561 0.001187 0.004830 10.91718 14.75750 9.48811 0.001561 -0.001187 0.004830 0.97763 9.32590 9.48811 0.001561 0.001187 0.004830 0.97763 6.72970 9.48811 0.001561 -0.001187 0.004830 10.50227 2.20652 13.24209 -0.001897 0.004045 0.003681 10.50227 13.84908 13.24209 -0.001897 -0.004045 0.003681 0.56272 10.23432 13.24209 -0.001897 0.004045 0.003681 0.56272 5.82128 13.24209 -0.001897 -0.004045 0.003681 9.34281 1.22372 9.28993 -0.003547 0.001628 0.003376 9.34281 14.83188 9.28993 -0.003547 -0.001628 0.003376 19.28236 9.25152 9.28993 -0.003547 0.001628 0.003376 19.28236 6.80408 9.28993 -0.003547 -0.001628 0.003376 5.97270 1.86275 10.63038 -0.008265 -0.002224 0.001606 5.97270 14.19285 10.63038 -0.008265 0.002224 0.001606 15.91225 9.89055 10.63038 -0.008265 -0.002224 0.001606 15.91225 6.16505 10.63038 -0.008265 0.002224 0.001606 13.86606 1.85464 12.90476 0.002705 -0.004051 -0.005404 13.86606 14.20096 12.90476 0.002705 0.004051 -0.005404 3.92651 9.88244 12.90476 0.002705 -0.004051 -0.005404 3.92651 6.17316 12.90476 0.002705 0.004051 -0.005404 6.78629 3.19053 10.34193 -0.012939 0.000794 -0.004069 6.78629 12.86507 10.34193 -0.012939 -0.000794 -0.004069 16.72584 11.21833 10.34193 -0.012939 0.000794 -0.004069 16.72584 4.83727 10.34193 -0.012939 -0.000794 -0.004069 12.80638 2.93487 13.30940 -0.004395 0.005469 0.003995 12.80638 13.12073 13.30940 -0.004395 -0.005469 0.003995 2.86683 10.96267 13.30940 -0.004395 0.005469 0.003995 2.86683 5.09293 13.30940 -0.004395 -0.005469 0.003995 16.51783 -0.00000 14.50795 0.002390 0.000000 0.002132 6.57828 8.02780 14.50795 0.002390 0.000000 0.002132 3.18623 -0.00000 7.42828 0.012234 0.000000 -0.003247 13.12578 8.02780 7.42828 0.012234 0.000000 -0.003247 17.47165 -0.00000 15.78269 0.001875 0.000000 0.001707 7.53210 8.02780 15.78269 0.001875 0.000000 0.001707 1.90214 -0.00000 6.50799 -0.003766 0.000000 -0.008357 11.84169 8.02780 6.50799 -0.003766 0.000000 -0.008357 ----------------------------------------------------------------------------------- total drift: -0.093925 0.000000 0.010560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6206006776 eV energy without entropy= -1359.6206006776 energy(sigma->0) = -1359.62060068 d Force = 0.6387471E-03[ 0.356E-03, 0.922E-03] d Energy = 0.6558734E-03-0.171E-04 d Force =-0.8847217E+01[-0.885E+01,-0.885E+01] d Ewald =-0.8847217E+01-0.443E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000656 1 .order -0.000639 -0.000922 -0.000356 (g-gl).g = 0.287E-02 g.g = 0.270E-02 gl.gl = 0.441E-02 g(Force) = 0.270E-02 g(Stress)= 0.000E+00 ortho =-0.128E-04 gamma = 0.65155 trial = 0.34211 opt step = 0.55745 (harmonic = 0.55745) maximal distance =0.00185894 next E = -1359.620696 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2696077E-03 (-0.5632797E-02) number of electron 1119.9999964 magnetization augmentation part 69.8053827 magnetization free energy = -0.134132058411E+04 energy without entropy= -0.134132058411E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1101192E-03 (-0.1342319E-03) number of electron 1119.9999964 magnetization augmentation part 69.8052105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.9720 free energy = -0.134132069423E+04 energy without entropy= -0.134132069423E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8679650E-05 (-0.3469857E-05) number of electron 1119.9999964 magnetization augmentation part 69.8052105 magnetization free energy = -0.134132068555E+04 energy without entropy= -0.134132068555E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7451 2 -38.7451 3 -39.9177 4 -39.9177 5 -39.1493 6 -39.1493 7 -39.7016 8 -39.7016 9 -38.2393 10 -38.2393 11 -38.2393 12 -38.2393 13 -40.1860 14 -40.1860 15 -40.1860 16 -40.1860 17 -98.1044 18 -98.1044 19 -98.1044 20 -98.1044 21 -99.1333 22 -99.1333 23 -99.1333 24 -99.1333 25 -99.2041 26 -99.2041 27 -99.2041 28 -99.2041 29 -98.0356 30 -98.0356 31 -98.0356 32 -98.0356 33 -95.4061 34 -95.4061 35 -95.4061 36 -95.4061 37 -97.2547 38 -97.2547 39 -97.7038 40 -97.7038 41 -97.3930 42 -97.3930 43 -97.7716 44 -97.7716 45 -96.7622 46 -96.7622 47 -96.7622 48 -96.7622 49 -77.4988 50 -77.4988 51 -77.4988 52 -77.4988 53 -77.7519 54 -77.7519 55 -77.7519 56 -77.7519 57 -77.4176 58 -77.4176 59 -77.4176 60 -77.4176 61 -77.7849 62 -77.7849 63 -77.7849 64 -77.7849 65 -77.7670 66 -77.7670 67 -77.7670 68 -77.7670 69 -79.0973 70 -79.0973 71 -79.0973 72 -79.0973 73 -78.6820 74 -78.6820 75 -78.6820 76 -78.6820 77 -78.2802 78 -78.2802 79 -78.2802 80 -78.2802 81 -78.7169 82 -78.7169 83 -78.7169 84 -78.7169 85 -78.7815 86 -78.7815 87 -78.7815 88 -78.7815 89 -78.8270 90 -78.8270 91 -78.8270 92 -78.8270 93 -77.8016 94 -77.8016 95 -77.8016 96 -77.8016 97 -77.8996 98 -77.8996 99 -77.8996 100 -77.8996 101 -78.9253 102 -78.9253 103 -78.9253 104 -78.9253 105 -78.9757 106 -78.9757 107 -78.9757 108 -78.9757 109 -77.4683 110 -77.4683 111 -77.4683 112 -77.4683 113 -79.5322 114 -79.5322 115 -79.0938 116 -79.0938 117 -78.5224 118 -78.5224 119 -79.4604 120 -79.4604 121 -78.8898 122 -78.8898 123 -78.8898 124 -78.8898 125 -80.0255 126 -80.0255 127 -80.0255 128 -80.0255 129 -78.1800 130 -78.1800 131 -78.1800 132 -78.1800 133 -78.4644 134 -78.4644 135 -78.4644 136 -78.4644 137 -78.7730 138 -78.7730 139 -78.7730 140 -78.7730 141 -79.4901 142 -79.4901 143 -79.4901 144 -79.4901 145 -79.3495 146 -79.3495 147 -79.3495 148 -79.3495 149 -78.8704 150 -78.8704 151 -78.8704 152 -78.8704 153 -78.3041 154 -78.3040 155 -79.6517 156 -79.6517 157 -43.1138 158 -43.1138 159 -42.5959 160 -42.5959 161 -43.2657 162 -43.2657 163 -43.2657 164 -43.2657 165 -43.6627 166 -43.6627 167 -43.6627 168 -43.6627 169 -43.0200 170 -43.0200 171 -43.0200 172 -43.0200 173 -43.0957 174 -43.0957 175 -42.6057 176 -42.6057 177 -42.3942 178 -42.3942 179 -42.8537 180 -42.8537 181 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14.70105 15.71761 -0.002554 -0.008854 0.002786 19.11009 9.38235 15.71761 -0.002554 0.008854 0.002786 19.11009 6.67325 15.71761 -0.002554 -0.008854 0.002786 11.74202 2.95175 14.59073 0.004489 0.008102 0.024196 11.74202 13.10385 14.59073 0.004489 -0.008102 0.024196 1.80247 10.97955 14.59073 0.004489 0.008102 0.024196 1.80247 5.07605 14.59073 0.004489 -0.008102 0.024196 6.23495 5.36373 11.47019 -0.005682 0.000101 0.003957 6.23495 10.69187 11.47019 -0.005682 -0.000101 0.003957 16.17450 13.39153 11.47019 -0.005682 0.000101 0.003957 16.17450 2.66407 11.47019 -0.005682 -0.000101 0.003957 13.16788 5.33059 11.18049 0.017314 -0.000444 0.007307 13.16788 10.72501 11.18049 0.017314 0.000444 0.007307 3.22833 13.35839 11.18049 0.017314 -0.000444 0.007307 3.22833 2.69721 11.18049 0.017314 0.000444 0.007307 13.83116 2.70161 15.88283 -0.005842 0.003473 0.000670 13.83116 13.35399 15.88283 -0.005842 -0.003473 0.000670 3.89161 10.72941 15.88283 -0.005842 0.003473 0.000670 3.89161 5.32619 15.88283 -0.005842 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13.48970 8.04140 -0.021583 -0.011238 -0.002623 18.49281 2.56590 8.04140 -0.021583 0.011238 -0.002623 9.85200 6.21409 16.27225 -0.001409 0.000009 -0.004063 9.85200 9.84151 16.27225 -0.001409 -0.000009 -0.004063 19.79155 14.24189 16.27225 -0.001409 0.000009 -0.004063 19.79155 1.81371 16.27225 -0.001409 -0.000009 -0.004063 9.86097 1.98931 12.52271 0.031796 0.007424 -0.021659 9.86097 14.06629 12.52271 0.031796 -0.007424 -0.021659 19.80052 10.01711 12.52271 0.031796 0.007424 -0.021659 19.80052 6.03849 12.52271 0.031796 -0.007424 -0.021659 10.09423 1.84399 9.52016 -0.005039 -0.008757 0.007738 10.09423 14.21161 9.52016 -0.005039 0.008757 0.007738 0.15468 9.87179 9.52016 -0.005039 -0.008757 0.007738 0.15468 6.18381 9.52016 -0.005039 0.008757 0.007738 5.87027 2.80914 10.31655 0.000807 -0.001953 0.001179 5.87027 13.24646 10.31655 0.000807 0.001953 0.001179 15.80982 10.83694 10.31655 0.000807 -0.001953 0.001179 15.80982 5.21866 10.31655 0.000807 0.001953 0.001179 13.45435 2.69104 12.57500 -0.002336 -0.007880 0.014913 13.45435 13.36456 12.57500 -0.002336 0.007880 0.014913 3.51480 10.71884 12.57500 -0.002336 -0.007880 0.014913 3.51480 5.33676 12.57500 -0.002336 0.007880 0.014913 17.45750 -0.00000 14.79399 -0.005217 -0.000000 -0.010025 7.51795 8.02780 14.79399 -0.005217 -0.000000 -0.010025 2.17170 -0.00000 7.44216 -0.015600 -0.000000 0.001678 12.11125 8.02780 7.44216 -0.015600 -0.000000 0.001678 19.62747 -0.00000 11.20710 -0.002513 -0.000000 -0.000798 9.68792 8.02780 11.20710 -0.002513 -0.000000 -0.000798 10.61223 -0.00000 15.74631 -0.007890 -0.000000 -0.002631 0.67268 8.02780 15.74631 -0.007890 -0.000000 -0.002631 14.64640 4.02300 11.62694 0.000770 0.009114 -0.000381 14.64640 12.03260 11.62694 0.000770 -0.009114 -0.000381 4.70685 12.05080 11.62694 0.000770 0.009114 -0.000381 4.70685 4.00480 11.62694 0.000770 -0.009114 -0.000381 9.97895 3.24279 10.97174 -0.008652 -0.004032 0.004112 9.97895 12.81281 10.97174 -0.008652 0.004032 0.004112 0.03940 11.27059 10.97174 -0.008652 -0.004032 0.004112 0.03940 4.78501 10.97174 -0.008652 0.004032 0.004112 10.68117 4.63098 15.36986 -0.000660 -0.002153 0.000371 10.68117 11.42462 15.36986 -0.000660 0.002153 0.000371 0.74162 12.65878 15.36986 -0.000660 -0.002153 0.000371 0.74162 3.39682 15.36986 -0.000660 0.002153 0.000371 7.54777 -0.00000 8.29974 -0.000435 -0.000000 -0.005082 17.48732 8.02780 8.29974 -0.000435 -0.000000 -0.005082 12.36485 -0.00000 13.73272 -0.011284 -0.000000 -0.001477 2.42530 8.02780 13.73272 -0.011284 -0.000000 -0.001477 7.57686 -0.00000 9.86193 0.005302 -0.000000 0.004390 17.51641 8.02780 9.86193 0.005302 -0.000000 0.004390 10.92918 -0.00000 13.01163 -0.002841 -0.000000 0.013359 0.98963 8.02780 13.01163 -0.002841 -0.000000 0.013359 18.80830 -0.00000 13.84437 0.006406 -0.000000 0.005517 8.86875 8.02780 13.84437 0.006406 -0.000000 0.005517 0.74738 -0.00000 8.53742 0.013743 -0.000000 -0.012560 10.68693 8.02780 8.53742 0.013743 -0.000000 -0.012560 0.51465 -0.00000 13.82587 -0.006596 -0.000000 -0.001356 10.45420 8.02780 13.82587 -0.006596 -0.000000 -0.001356 19.03084 -0.00000 8.46424 0.002734 -0.000000 -0.001061 9.09129 8.02780 8.46424 0.002734 -0.000000 -0.001061 4.55374 2.69861 13.90882 0.004808 -0.005499 0.004981 4.55374 13.35699 13.90882 0.004808 0.005499 0.004981 14.49329 10.72641 13.90882 0.004808 -0.005499 0.004981 14.49329 5.32919 13.90882 0.004808 0.005499 0.004981 15.02903 2.63595 9.38970 -0.001816 -0.001740 0.000542 15.02903 13.41965 9.38970 -0.001816 0.001740 0.000542 5.08948 10.66375 9.38970 -0.001816 -0.001740 0.000542 5.08948 5.39185 9.38970 -0.001816 0.001740 0.000542 6.16105 2.58947 13.54607 0.002237 0.007046 -0.000465 6.16105 13.46613 13.54607 0.002237 -0.007046 -0.000465 16.10060 10.61727 13.54607 0.002237 0.007046 -0.000465 16.10060 5.43833 13.54607 0.002237 -0.007046 -0.000465 13.57850 2.11214 9.63657 -0.000882 -0.006659 0.002860 13.57850 13.94346 9.63657 -0.000882 0.006659 0.002860 3.63895 10.13994 9.63657 -0.000882 -0.006659 0.002860 3.63895 5.91566 9.63657 -0.000882 0.006659 0.002860 8.28756 4.95123 8.83315 0.010427 -0.003622 -0.006745 8.28756 11.10437 8.83315 0.010427 0.003622 -0.006745 18.22711 12.97903 8.83315 0.010427 -0.003622 -0.006745 18.22711 3.07657 8.83315 0.010427 0.003622 -0.006745 8.94473 6.18987 16.76936 0.007070 0.003225 -0.003783 8.94473 9.86573 16.76936 0.007070 -0.003225 -0.003783 18.88428 14.21767 16.76936 0.007070 0.003225 -0.003783 18.88428 1.83793 16.76936 0.007070 -0.003225 -0.003783 9.41783 5.80772 8.32971 0.015873 0.006782 0.014527 9.41783 10.24788 8.32971 0.015873 -0.006782 0.014527 19.35738 13.83552 8.32971 0.015873 0.006782 0.014527 19.35738 2.22008 8.32971 0.015873 -0.006782 0.014527 10.46021 6.72886 16.82609 0.000633 -0.001742 -0.006895 10.46021 9.32674 16.82609 0.000633 0.001742 -0.006895 0.52066 14.75666 16.82609 0.000633 -0.001742 -0.006895 0.52066 1.29894 16.82609 0.000633 0.001742 -0.006895 8.95368 1.95902 13.00741 -0.013371 -0.000118 0.013568 8.95368 14.09658 13.00741 -0.013371 0.000118 0.013568 18.89323 9.98682 13.00741 -0.013371 -0.000118 0.013568 18.89323 6.06878 13.00741 -0.013371 0.000118 0.013568 10.91707 1.29810 9.48827 0.003828 0.000005 0.004962 10.91707 14.75750 9.48827 0.003828 -0.000005 0.004962 0.97752 9.32590 9.48827 0.003828 0.000005 0.004962 0.97752 6.72970 9.48827 0.003828 -0.000005 0.004962 10.50257 2.20672 13.24211 -0.003540 0.003323 0.004811 10.50257 13.84888 13.24211 -0.003540 -0.003323 0.004811 0.56302 10.23452 13.24211 -0.003540 0.003323 0.004811 0.56302 5.82108 13.24211 -0.003540 -0.003323 0.004811 9.34280 1.22366 9.28996 -0.003936 0.001863 0.003852 9.34280 14.83194 9.28996 -0.003936 -0.001863 0.003852 19.28235 9.25146 9.28996 -0.003936 0.001863 0.003852 19.28235 6.80414 9.28996 -0.003936 -0.001863 0.003852 5.97269 1.86278 10.63032 -0.010274 -0.001201 0.001322 5.97269 14.19282 10.63032 -0.010274 0.001201 0.001322 15.91224 9.89058 10.63032 -0.010274 -0.001201 0.001322 15.91224 6.16502 10.63032 -0.010274 0.001201 0.001322 13.86595 1.85468 12.90480 0.005494 -0.006508 -0.005772 13.86595 14.20092 12.90480 0.005494 0.006508 -0.005772 3.92640 9.88248 12.90480 0.005494 -0.006508 -0.005772 3.92640 6.17312 12.90480 0.005494 0.006508 -0.005772 6.78603 3.19040 10.34182 -0.010712 0.003339 -0.004446 6.78603 12.86520 10.34182 -0.010712 -0.003339 -0.004446 16.72558 11.21820 10.34182 -0.010712 0.003339 -0.004446 16.72558 4.83740 10.34182 -0.010712 -0.003339 -0.004446 12.80647 2.93474 13.30951 -0.003221 0.006751 0.002259 12.80647 13.12086 13.30951 -0.003221 -0.006751 0.002259 2.86692 10.96254 13.30951 -0.003221 0.006751 0.002259 2.86692 5.09306 13.30951 -0.003221 -0.006751 0.002259 16.51779 -0.00000 14.50782 0.011418 -0.000000 0.005750 6.57824 8.02780 14.50782 0.011418 -0.000000 0.005750 3.18604 -0.00000 7.42811 0.013860 -0.000000 -0.002490 13.12559 8.02780 7.42811 0.013860 -0.000000 -0.002490 17.47187 -0.00000 15.78265 0.001009 -0.000000 0.003805 7.53232 8.02780 15.78265 0.001009 -0.000000 0.003805 1.90212 -0.00000 6.50789 -0.004878 -0.000000 -0.009923 11.84167 8.02780 6.50789 -0.004878 -0.000000 -0.009923 ----------------------------------------------------------------------------------- total drift: -0.104227 -0.000000 0.005160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6207530300 eV energy without entropy= -1359.6207530300 energy(sigma->0) = -1359.62075303 d Force = 0.1375595E-03[ 0.511E-04, 0.224E-03] d Energy = 0.1523524E-03-0.148E-04 d Force =-0.5567018E+01[-0.557E+01,-0.557E+01] d Ewald =-0.5567022E+01 0.326E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.6501767E-03 (-0.1589629E-01) number of electron 1119.9999965 magnetization augmentation part 69.8044729 magnetization free energy = -0.134132004406E+04 energy without entropy= -0.134132004406E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3084014E-03 (-0.3740229E-03) number of electron 1119.9999965 magnetization augmentation part 69.8048176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 0.9901 free energy = -0.134132035246E+04 energy without entropy= -0.134132035246E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2210269E-04 (-0.1221495E-04) number of electron 1119.9999965 magnetization augmentation part 69.8046209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 1.0747 1.6290 free energy = -0.134132033035E+04 energy without entropy= -0.134132033035E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5409689E-05 (-0.5697622E-05) number of electron 1119.9999965 magnetization augmentation part 69.8046209 magnetization free energy = -0.134132032494E+04 energy without entropy= -0.134132032494E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 0.9698 0.9406 0.7215 1.0714 0.5201 (the norm of the test charge is 1.0000) 1 -38.7467 2 -38.7467 3 -39.9172 4 -39.9172 5 -39.1492 6 -39.1492 7 -39.7010 8 -39.7010 9 -38.2395 10 -38.2395 11 -38.2395 12 -38.2395 13 -40.1860 14 -40.1860 15 -40.1860 16 -40.1860 17 -98.1054 18 -98.1054 19 -98.1054 20 -98.1054 21 -99.1327 22 -99.1327 23 -99.1327 24 -99.1327 25 -99.2039 26 -99.2039 27 -99.2039 28 -99.2039 29 -98.0358 30 -98.0358 31 -98.0358 32 -98.0358 33 -95.4065 34 -95.4065 35 -95.4065 36 -95.4065 37 -97.2555 38 -97.2555 39 -97.7036 40 -97.7036 41 -97.3933 42 -97.3933 43 -97.7709 44 -97.7709 45 -96.7622 46 -96.7622 47 -96.7622 48 -96.7622 49 -77.4962 50 -77.4962 51 -77.4962 52 -77.4962 53 -77.7524 54 -77.7524 55 -77.7524 56 -77.7524 57 -77.4152 58 -77.4152 59 -77.4152 60 -77.4152 61 -77.7858 62 -77.7858 63 -77.7858 64 -77.7858 65 -77.7682 66 -77.7682 67 -77.7682 68 -77.7682 69 -79.0968 70 -79.0968 71 -79.0968 72 -79.0968 73 -78.6779 74 -78.6779 75 -78.6779 76 -78.6779 77 -78.2783 78 -78.2783 79 -78.2783 80 -78.2783 81 -78.7154 82 -78.7154 83 -78.7154 84 -78.7154 85 -78.7817 86 -78.7817 87 -78.7817 88 -78.7817 89 -78.8296 90 -78.8296 91 -78.8296 92 -78.8296 93 -77.8045 94 -77.8045 95 -77.8045 96 -77.8045 97 -77.9000 98 -77.9000 99 -77.9000 100 -77.9000 101 -78.9242 102 -78.9242 103 -78.9242 104 -78.9242 105 -78.9766 106 -78.9766 107 -78.9766 108 -78.9766 109 -77.4707 110 -77.4707 111 -77.4707 112 -77.4707 113 -79.5312 114 -79.5312 115 -79.0928 116 -79.0928 117 -78.5224 118 -78.5224 119 -79.4602 120 -79.4602 121 -78.8892 122 -78.8892 123 -78.8892 124 -78.8892 125 -80.0252 126 -80.0252 127 -80.0252 128 -80.0252 129 -78.1793 130 -78.1793 131 -78.1793 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -19.50088 -21.86697 -17.13211 -0.00000 0.00000 -0.58764 ------------------------------------------------------------------------------------- Total -20.50523 6.02313 -6.38943 0.00000 0.00000 0.44708 in kB -4.28885 1.25979 -1.33640 0.00000 0.00000 0.09351 external pressure = -1.46 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 7660.10 direct lattice vectors reciprocal lattice vectors 19.879100000 0.000000000 0.000000000 0.050304088 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 24.000000000 0.000000000 0.000000000 0.041666667 length of vectors 19.879100000 16.055600000 24.000000000 0.050304088 0.062283565 0.041666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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13.91477 0.004282 0.004303 -0.008318 17.64644 10.10449 13.91477 0.004282 -0.004303 -0.008318 17.64644 5.95111 13.91477 0.004282 0.004303 -0.008318 8.88652 3.71748 15.29789 -0.002916 -0.000707 -0.003701 8.88652 12.33812 15.29789 -0.002916 0.000707 -0.003701 18.82607 11.74528 15.29789 -0.002916 -0.000707 -0.003701 18.82607 4.31032 15.29789 -0.002916 0.000707 -0.003701 8.21300 4.18253 10.69657 -0.002951 -0.007725 -0.000368 8.21300 11.87307 10.69657 -0.002951 0.007725 -0.000368 18.15255 12.21033 10.69657 -0.002951 -0.007725 -0.000368 18.15255 3.84527 10.69657 -0.002951 0.007725 -0.000368 11.07318 4.51491 12.21488 -0.002204 0.000838 0.004297 11.07318 11.54069 12.21488 -0.002204 -0.000838 0.004297 1.13363 12.54271 12.21488 -0.002204 0.000838 0.004297 1.13363 3.51289 12.21488 -0.002204 -0.000838 0.004297 8.18146 5.15791 12.94589 -0.002418 0.002417 -0.001287 8.18146 10.89769 12.94589 -0.002418 -0.002417 -0.001287 18.12101 13.18571 12.94589 -0.002418 0.002417 -0.001287 18.12101 2.86989 12.94589 -0.002418 -0.002417 -0.001287 11.24123 4.61306 9.84877 0.004832 0.000601 -0.000632 11.24123 11.44254 9.84877 0.004832 -0.000601 -0.000632 1.30168 12.64086 9.84877 0.004832 0.000601 -0.000632 1.30168 3.41474 9.84877 0.004832 -0.000601 -0.000632 8.20548 6.61177 10.96674 0.004153 0.005702 0.003582 8.20548 9.44383 10.96674 0.004153 -0.005702 0.003582 18.14503 14.63957 10.96674 0.004153 0.005702 0.003582 18.14503 1.41603 10.96674 0.004153 -0.005702 0.003582 11.25032 6.71222 11.13011 -0.009337 0.007689 0.004250 11.25032 9.34338 11.13011 -0.009337 -0.007689 0.004250 1.31077 14.74002 11.13011 -0.009337 0.007689 0.004250 1.31077 1.31558 11.13011 -0.009337 -0.007689 0.004250 9.17035 1.35489 15.71820 0.003809 -0.001729 0.004999 9.17035 14.70071 15.71820 0.003809 0.001729 0.004999 19.10990 9.38269 15.71820 0.003809 -0.001729 0.004999 19.10990 6.67291 15.71820 0.003809 0.001729 0.004999 11.74212 2.95188 14.59125 0.002784 0.003438 0.006495 11.74212 13.10372 14.59125 0.002784 -0.003438 0.006495 1.80257 10.97968 14.59125 0.002784 0.003438 0.006495 1.80257 5.07592 14.59125 0.002784 -0.003438 0.006495 6.23481 5.36389 11.47033 -0.000684 0.000139 -0.001111 6.23481 10.69171 11.47033 -0.000684 -0.000139 -0.001111 16.17436 13.39169 11.47033 -0.000684 0.000139 -0.001111 16.17436 2.66391 11.47033 -0.000684 -0.000139 -0.001111 13.16795 5.33064 11.18068 0.013830 0.001073 0.006434 13.16795 10.72496 11.18068 0.013830 -0.001073 0.006434 3.22840 13.35844 11.18068 0.013830 0.001073 0.006434 3.22840 2.69716 11.18068 0.013830 -0.001073 0.006434 13.83105 2.70176 15.88290 0.002926 -0.003626 0.001903 13.83105 13.35384 15.88290 0.002926 0.003626 0.001903 3.89150 10.72956 15.88290 0.002926 -0.003626 0.001903 3.89150 5.32604 15.88290 0.002926 0.003626 0.001903 8.17929 -0.00000 9.05203 -0.002400 -0.000000 0.010185 18.11884 8.02780 9.05203 -0.002400 -0.000000 0.010185 11.38969 -0.00000 13.87042 -0.007910 -0.000000 0.017463 1.45014 8.02780 13.87042 -0.007910 -0.000000 0.017463 19.61272 -0.00000 13.24387 -0.003514 -0.000000 -0.011499 9.67317 8.02780 13.24387 -0.003514 -0.000000 -0.011499 19.79327 -0.00000 9.06679 0.001516 -0.000000 -0.006210 9.85372 8.02780 9.06679 0.001516 -0.000000 -0.006210 5.28045 3.02079 13.31048 0.002926 -0.003115 -0.002840 5.28045 13.03481 13.31048 0.002926 0.003115 -0.002840 15.22000 11.04859 13.31048 0.002926 -0.003115 -0.002840 15.22000 5.00701 13.31048 0.002926 0.003115 -0.002840 14.13058 2.93535 9.61821 0.000823 0.000410 0.007335 14.13058 13.12025 9.61821 0.000823 -0.000410 0.007335 4.19103 10.96315 9.61821 0.000823 0.000410 0.007335 4.19103 5.09245 9.61821 0.000823 -0.000410 0.007335 8.55320 5.46162 8.04150 0.002821 0.002929 -0.004273 8.55320 10.59398 8.04150 0.002821 -0.002929 -0.004273 18.49275 13.48942 8.04150 0.002821 0.002929 -0.004273 18.49275 2.56618 8.04150 0.002821 -0.002929 -0.004273 9.85197 6.21421 16.27199 -0.000006 -0.000433 -0.006645 9.85197 9.84139 16.27199 -0.000006 0.000433 -0.006645 19.79152 14.24201 16.27199 -0.000006 -0.000433 -0.006645 19.79152 1.81359 16.27199 -0.000006 0.000433 -0.006645 9.86173 1.98939 12.52258 0.009801 0.004252 -0.010473 9.86173 14.06621 12.52258 0.009801 -0.004252 -0.010473 19.80128 10.01719 12.52258 0.009801 0.004252 -0.010473 19.80128 6.03841 12.52258 0.009801 -0.004252 -0.010473 10.09401 1.84369 9.52081 -0.001530 -0.003393 0.006070 10.09401 14.21191 9.52081 -0.001530 0.003393 0.006070 0.15446 9.87149 9.52081 -0.001530 -0.003393 0.006070 0.15446 6.18411 9.52081 -0.001530 0.003393 0.006070 5.86995 2.80919 10.31654 -0.006209 -0.007395 0.000683 5.86995 13.24641 10.31654 -0.006209 0.007395 0.000683 15.80950 10.83699 10.31654 -0.006209 -0.007395 0.000683 15.80950 5.21861 10.31654 -0.006209 0.007395 0.000683 13.45477 2.69115 12.57541 -0.009152 -0.001298 0.011980 13.45477 13.36445 12.57541 -0.009152 0.001298 0.011980 3.51522 10.71895 12.57541 -0.009152 -0.001298 0.011980 3.51522 5.33665 12.57541 -0.009152 0.001298 0.011980 17.45760 -0.00000 14.79381 -0.000000 -0.000000 -0.000494 7.51805 8.02780 14.79381 -0.000000 -0.000000 -0.000494 2.17125 -0.00000 7.44206 0.000631 -0.000000 -0.004286 12.11080 8.02780 7.44206 0.000631 -0.000000 -0.004286 19.62728 -0.00000 11.20683 -0.001400 -0.000000 -0.001098 9.68773 8.02780 11.20683 -0.001400 -0.000000 -0.001098 10.61224 -0.00000 15.74716 -0.014876 -0.000000 -0.007004 0.67269 8.02780 15.74716 -0.014876 -0.000000 -0.007004 14.64637 4.02305 11.62692 0.000574 0.007194 -0.000690 14.64637 12.03255 11.62692 0.000574 -0.007194 -0.000690 4.70682 12.05085 11.62692 0.000574 0.007194 -0.000690 4.70682 4.00475 11.62692 0.000574 -0.007194 -0.000690 9.97880 3.24280 10.97196 -0.006027 -0.002936 0.003015 9.97880 12.81280 10.97196 -0.006027 0.002936 0.003015 0.03925 11.27060 10.97196 -0.006027 -0.002936 0.003015 0.03925 4.78500 10.97196 -0.006027 0.002936 0.003015 10.68099 4.63107 15.36980 0.002449 -0.004090 -0.000392 10.68099 11.42453 15.36980 0.002449 0.004090 -0.000392 0.74144 12.65887 15.36980 0.002449 -0.004090 -0.000392 0.74144 3.39673 15.36980 0.002449 0.004090 -0.000392 7.54778 -0.00000 8.29976 -0.000459 -0.000000 -0.006162 17.48733 8.02780 8.29976 -0.000459 -0.000000 -0.006162 12.36450 -0.00000 13.73310 -0.005668 -0.000000 -0.002622 2.42495 8.02780 13.73310 -0.005668 -0.000000 -0.002622 7.57672 -0.00000 9.86192 0.008790 -0.000000 0.000990 17.51627 8.02780 9.86192 0.008790 -0.000000 0.000990 10.92874 -0.00000 13.01246 -0.003364 -0.000000 0.011139 0.98919 8.02780 13.01246 -0.003364 -0.000000 0.011139 18.80829 -0.00000 13.84420 0.008677 -0.000000 0.002321 8.86874 8.02780 13.84420 0.008677 -0.000000 0.002321 0.74759 -0.00000 8.53695 -0.001482 -0.000000 -0.002912 10.68714 8.02780 8.53695 -0.001482 -0.000000 -0.002912 0.51464 -0.00000 13.82552 -0.008696 -0.000000 -0.003782 10.45419 8.02780 13.82552 -0.008696 -0.000000 -0.003782 19.03080 -0.00000 8.46401 0.001168 -0.000000 -0.001696 9.09125 8.02780 8.46401 0.001168 -0.000000 -0.001696 4.55413 2.69841 13.90891 0.011432 -0.001588 -0.002137 4.55413 13.35719 13.90891 0.011432 0.001588 -0.002137 14.49368 10.72621 13.90891 0.011432 -0.001588 -0.002137 14.49368 5.32939 13.90891 0.011432 0.001588 -0.002137 15.02906 2.63585 9.38985 0.001916 -0.003044 -0.000192 15.02906 13.41975 9.38985 0.001916 0.003044 -0.000192 5.08951 10.66365 9.38985 0.001916 -0.003044 -0.000192 5.08951 5.39195 9.38985 0.001916 0.003044 -0.000192 6.16150 2.58979 13.54579 -0.000203 0.007164 -0.002171 6.16150 13.46581 13.54579 -0.000203 -0.007164 -0.002171 16.10105 10.61759 13.54579 -0.000203 0.007164 -0.002171 16.10105 5.43801 13.54579 -0.000203 -0.007164 -0.002171 13.57844 2.11216 9.63673 0.002210 -0.002312 0.002972 13.57844 13.94344 9.63673 0.002210 0.002312 0.002972 3.63889 10.13996 9.63673 0.002210 -0.002312 0.002972 3.63889 5.91564 9.63673 0.002210 0.002312 0.002972 8.28793 4.95066 8.83295 0.007181 -0.008934 0.001234 8.28793 11.10494 8.83295 0.007181 0.008934 0.001234 18.22748 12.97846 8.83295 0.007181 -0.008934 0.001234 18.22748 3.07714 8.83295 0.007181 0.008934 0.001234 8.94476 6.18992 16.76902 0.006491 0.004412 -0.001852 8.94476 9.86568 16.76902 0.006491 -0.004412 -0.001852 18.88431 14.21772 16.76902 0.006491 0.004412 -0.001852 18.88431 1.83788 16.76902 0.006491 -0.004412 -0.001852 9.41797 5.80800 8.33016 -0.004623 -0.001183 0.007508 9.41797 10.24760 8.33016 -0.004623 0.001183 0.007508 19.35752 13.83580 8.33016 -0.004623 -0.001183 0.007508 19.35752 2.21980 8.33016 -0.004623 0.001183 0.007508 10.46051 6.72885 16.82557 -0.000428 -0.001023 -0.005343 10.46051 9.32675 16.82557 -0.000428 0.001023 -0.005343 0.52096 14.75665 16.82557 -0.000428 -0.001023 -0.005343 0.52096 1.29895 16.82557 -0.000428 0.001023 -0.005343 8.95379 1.95899 13.00758 0.001512 -0.000003 0.005563 8.95379 14.09661 13.00758 0.001512 0.000003 0.005563 18.89334 9.98679 13.00758 0.001512 -0.000003 0.005563 18.89334 6.06881 13.00758 0.001512 0.000003 0.005563 10.91702 1.29809 9.48857 0.003494 -0.001076 0.005293 10.91702 14.75751 9.48857 0.003494 0.001076 0.005293 0.97747 9.32589 9.48857 0.003494 -0.001076 0.005293 0.97747 6.72971 9.48857 0.003494 0.001076 0.005293 10.50288 2.20705 13.24223 -0.001298 0.003859 0.005548 10.50288 13.84855 13.24223 -0.001298 -0.003859 0.005548 0.56333 10.23485 13.24223 -0.001298 0.003859 0.005548 0.56333 5.82075 13.24223 -0.001298 -0.003859 0.005548 9.34270 1.22362 9.29007 -0.006393 -0.001361 0.003488 9.34270 14.83198 9.29007 -0.006393 0.001361 0.003488 19.28225 9.25142 9.29007 -0.006393 -0.001361 0.003488 19.28225 6.80418 9.29007 -0.006393 0.001361 0.003488 5.97248 1.86280 10.63027 -0.010835 -0.000506 0.001237 5.97248 14.19280 10.63027 -0.010835 0.000506 0.001237 15.91203 9.89060 10.63027 -0.010835 -0.000506 0.001237 15.91203 6.16500 10.63027 -0.010835 0.000506 0.001237 13.86592 1.85460 12.90474 0.008656 -0.011901 -0.002957 13.86592 14.20100 12.90474 0.008656 0.011901 -0.002957 3.92637 9.88240 12.90474 0.008656 -0.011901 -0.002957 3.92637 6.17320 12.90474 0.008656 0.011901 -0.002957 6.78549 3.19029 10.34161 -0.001158 0.007334 -0.004416 6.78549 12.86531 10.34161 -0.001158 -0.007334 -0.004416 16.72504 11.21809 10.34161 -0.001158 0.007334 -0.004416 16.72504 4.83751 10.34161 -0.001158 -0.007334 -0.004416 12.80652 2.93469 13.30970 -0.001699 0.006395 0.001426 12.80652 13.12091 13.30970 -0.001699 -0.006395 0.001426 2.86697 10.96249 13.30970 -0.001699 0.006395 0.001426 2.86697 5.09311 13.30970 -0.001699 -0.006395 0.001426 16.51796 -0.00000 14.50778 0.007536 -0.000000 0.004890 6.57841 8.02780 14.50778 0.007536 -0.000000 0.004890 3.18605 -0.00000 7.42785 0.000394 -0.000000 -0.000429 13.12560 8.02780 7.42785 0.000394 -0.000000 -0.000429 17.47217 -0.00000 15.78267 -0.000021 -0.000000 -0.004345 7.53262 8.02780 15.78267 -0.000021 -0.000000 -0.004345 1.90200 -0.00000 6.50758 -0.005300 -0.000000 -0.005725 11.84155 8.02780 6.50758 -0.005300 -0.000000 -0.005725 ----------------------------------------------------------------------------------- total drift: -0.101461 0.000000 0.010724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1359.6214567887 eV energy without entropy= -1359.6214567887 energy(sigma->0) = -1359.62145679 d Force = 0.6659738E-03[ 0.388E-03, 0.944E-03] d Energy = 0.7037586E-03-0.378E-04 d Force =-0.8568977E+01[-0.857E+01,-0.857E+01] d Ewald =-0.8568975E+01-0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000704 1 .order -0.000666 -0.000944 -0.000388 (g-gl).g = 0.189E-02 g.g = 0.229E-02 gl.gl = 0.270E-02 g(Force) = 0.229E-02 g(Stress)= 0.000E+00 ortho = 0.237E-03 gamma = 0.69995 trial = 0.38518 opt step = 0.65362 (harmonic = 0.65362) maximal distance =0.00144267 next E = -1359.621554 (d E = -0.00080) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 7.3 % volume of typ 2: 0.9 % volume of typ 3: 0.8 % volume of typ 4: 2.3 % volume of typ 5: 2.2 % volume of typ 6: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.010 5.967 0.150 8.127 2 2.010 5.967 0.150 8.127 3 2.049 6.044 0.264 8.356 4 2.049 6.044 0.264 8.356 5 2.055 6.053 0.270 8.377 6 2.055 6.053 0.270 8.377 7 1.994 5.939 0.118 8.051 8 1.994 5.939 0.118 8.051 9 2.060 6.070 0.298 8.429 10 2.060 6.070 0.298 8.429 11 2.060 6.070 0.298 8.429 12 2.060 6.070 0.298 8.429 13 2.026 6.000 0.199 8.224 14 2.026 6.000 0.199 8.224 15 2.026 6.000 0.199 8.224 16 2.026 6.000 0.199 8.224 17 1.048 1.904 0.826 3.778 18 1.048 1.904 0.826 3.778 19 1.048 1.904 0.826 3.778 20 1.048 1.904 0.826 3.778 21 1.052 1.904 0.817 3.772 22 1.052 1.904 0.817 3.772 23 1.052 1.904 0.817 3.772 24 1.052 1.904 0.817 3.772 25 1.053 1.913 0.830 3.796 26 1.053 1.913 0.830 3.796 27 1.053 1.913 0.830 3.796 28 1.053 1.913 0.830 3.796 29 1.054 1.902 0.809 3.765 30 1.054 1.902 0.809 3.765 31 1.054 1.902 0.809 3.765 32 1.054 1.902 0.809 3.765 33 1.319 2.844 0.003 4.165 34 1.319 2.844 0.003 4.165 35 1.319 2.844 0.003 4.165 36 1.319 2.844 0.003 4.165 37 1.317 2.841 0.002 4.161 38 1.317 2.841 0.002 4.161 39 1.318 2.855 0.003 4.176 40 1.318 2.855 0.003 4.176 41 1.319 2.850 0.004 4.173 42 1.319 2.850 0.004 4.173 43 1.317 2.837 0.002 4.156 44 1.317 2.837 0.002 4.156 45 1.316 2.850 0.002 4.168 46 1.316 2.850 0.002 4.168 47 1.316 2.850 0.002 4.168 48 1.316 2.850 0.002 4.168 49 1.271 2.898 0.017 4.186 50 1.271 2.898 0.017 4.186 51 1.271 2.898 0.017 4.186 52 1.271 2.898 0.017 4.186 53 1.261 2.930 0.015 4.205 54 1.261 2.930 0.015 4.205 55 1.261 2.930 0.015 4.205 56 1.261 2.930 0.015 4.205 57 1.274 2.889 0.018 4.181 58 1.274 2.889 0.018 4.181 59 1.274 2.889 0.018 4.181 60 1.274 2.889 0.018 4.181 61 1.265 2.893 0.014 4.171 62 1.265 2.893 0.014 4.171 63 1.265 2.893 0.014 4.171 64 1.265 2.893 0.014 4.171 65 1.255 2.932 0.014 4.202 66 1.255 2.932 0.014 4.202 67 1.255 2.932 0.014 4.202 68 1.255 2.932 0.014 4.202 69 1.256 2.911 0.012 4.179 70 1.256 2.911 0.012 4.179 71 1.256 2.911 0.012 4.179 72 1.256 2.911 0.012 4.179 73 1.272 2.902 0.017 4.192 74 1.272 2.902 0.017 4.192 75 1.272 2.902 0.017 4.192 76 1.272 2.902 0.017 4.192 77 1.282 2.888 0.021 4.191 78 1.282 2.888 0.021 4.191 79 1.282 2.888 0.021 4.191 80 1.282 2.888 0.021 4.191 81 1.269 2.888 0.016 4.173 82 1.269 2.888 0.016 4.173 83 1.269 2.888 0.016 4.173 84 1.269 2.888 0.016 4.173 85 1.260 2.930 0.015 4.204 86 1.260 2.930 0.015 4.204 87 1.260 2.930 0.015 4.204 88 1.260 2.930 0.015 4.204 89 1.261 2.942 0.016 4.219 90 1.261 2.942 0.016 4.219 91 1.261 2.942 0.016 4.219 92 1.261 2.942 0.016 4.219 93 1.255 2.951 0.015 4.220 94 1.255 2.951 0.015 4.220 95 1.255 2.951 0.015 4.220 96 1.255 2.951 0.015 4.220 97 1.261 2.895 0.012 4.169 98 1.261 2.895 0.012 4.169 99 1.261 2.895 0.012 4.169 100 1.261 2.895 0.012 4.169 101 1.258 2.928 0.014 4.200 102 1.258 2.928 0.014 4.200 103 1.258 2.928 0.014 4.200 104 1.258 2.928 0.014 4.200 105 1.259 2.933 0.014 4.207 106 1.259 2.933 0.014 4.207 107 1.259 2.933 0.014 4.207 108 1.259 2.933 0.014 4.207 109 1.272 2.901 0.018 4.191 110 1.272 2.901 0.018 4.191 111 1.272 2.901 0.018 4.191 112 1.272 2.901 0.018 4.191 113 1.240 2.956 0.012 4.209 114 1.240 2.956 0.012 4.209 115 1.231 2.997 0.012 4.241 116 1.231 2.997 0.012 4.241 117 1.228 2.993 0.011 4.232 118 1.228 2.993 0.011 4.232 119 1.235 2.981 0.013 4.229 120 1.235 2.981 0.013 4.229 121 1.230 2.988 0.010 4.227 122 1.230 2.988 0.010 4.227 123 1.230 2.988 0.010 4.227 124 1.230 2.988 0.010 4.227 125 1.243 2.956 0.014 4.212 126 1.243 2.956 0.014 4.212 127 1.243 2.956 0.014 4.212 128 1.243 2.956 0.014 4.212 129 1.248 2.933 0.015 4.197 130 1.248 2.933 0.015 4.197 131 1.248 2.933 0.015 4.197 132 1.248 2.933 0.015 4.197 133 1.236 2.972 0.011 4.219 134 1.236 2.972 0.011 4.219 135 1.236 2.972 0.011 4.219 136 1.236 2.972 0.011 4.219 137 1.234 2.980 0.011 4.225 138 1.234 2.980 0.011 4.225 139 1.234 2.980 0.011 4.225 140 1.234 2.980 0.011 4.225 141 1.231 2.984 0.011 4.227 142 1.231 2.984 0.011 4.227 143 1.231 2.984 0.011 4.227 144 1.231 2.984 0.011 4.227 145 1.237 2.973 0.012 4.222 146 1.237 2.973 0.012 4.222 147 1.237 2.973 0.012 4.222 148 1.237 2.973 0.012 4.222 149 1.234 2.982 0.011 4.227 150 1.234 2.982 0.011 4.227 151 1.234 2.982 0.011 4.227 152 1.234 2.982 0.011 4.227 153 1.239 2.961 0.013 4.213 154 1.239 2.961 0.013 4.213 155 1.243 2.944 0.013 4.199 156 1.243 2.944 0.013 4.199 157 0.250 0.391 0.267 0.908 158 0.250 0.391 0.267 0.908 159 0.264 0.414 0.287 0.965 160 0.264 0.414 0.287 0.965 161 0.267 0.405 0.265 0.936 162 0.267 0.405 0.265 0.936 163 0.267 0.405 0.265 0.936 164 0.267 0.405 0.265 0.936 165 0.277 0.399 0.253 0.929 166 0.277 0.399 0.253 0.929 167 0.277 0.399 0.253 0.929 168 0.277 0.399 0.253 0.929 169 0.254 0.358 0.225 0.837 170 0.254 0.358 0.225 0.837 171 0.254 0.358 0.225 0.837 172 0.254 0.358 0.225 0.837 173 0.151 0.006 0.000 0.157 174 0.151 0.006 0.000 0.157 175 0.149 0.006 0.000 0.155 176 0.149 0.006 0.000 0.155 177 0.141 0.006 0.000 0.148 178 0.141 0.006 0.000 0.148 179 0.152 0.006 0.000 0.159 180 0.152 0.006 0.000 0.159 181 0.139 0.006 0.000 0.146 182 0.139 0.006 0.000 0.146 183 0.147 0.006 0.000 0.153 184 0.147 0.006 0.000 0.153 185 0.154 0.006 0.000 0.160 186 0.154 0.006 0.000 0.160 187 0.155 0.006 0.000 0.162 188 0.155 0.006 0.000 0.162 189 0.145 0.006 0.000 0.151 190 0.145 0.006 0.000 0.151 191 0.145 0.006 0.000 0.151 192 0.145 0.006 0.000 0.151 193 0.157 0.006 0.000 0.163 194 0.157 0.006 0.000 0.163 195 0.157 0.006 0.000 0.163 196 0.157 0.006 0.000 0.163 197 0.138 0.006 0.000 0.145 198 0.138 0.006 0.000 0.145 199 0.138 0.006 0.000 0.145 200 0.138 0.006 0.000 0.145 201 0.147 0.006 0.000 0.153 202 0.147 0.006 0.000 0.153 203 0.147 0.006 0.000 0.153 204 0.147 0.006 0.000 0.153 205 0.156 0.006 0.000 0.162 206 0.156 0.006 0.000 0.162 207 0.156 0.006 0.000 0.162 208 0.156 0.006 0.000 0.162 209 0.132 0.006 0.000 0.137 210 0.132 0.006 0.000 0.137 211 0.132 0.006 0.000 0.137 212 0.132 0.006 0.000 0.137 213 0.158 0.006 0.000 0.164 214 0.158 0.006 0.000 0.164 215 0.158 0.006 0.000 0.164 216 0.158 0.006 0.000 0.164 217 0.158 0.006 0.000 0.164 218 0.158 0.006 0.000 0.164 219 0.158 0.006 0.000 0.164 220 0.158 0.006 0.000 0.164 221 0.133 0.006 0.000 0.140 222 0.133 0.006 0.000 0.140 223 0.133 0.006 0.000 0.140 224 0.133 0.006 0.000 0.140 225 0.148 0.006 0.000 0.154 226 0.148 0.006 0.000 0.154 227 0.148 0.006 0.000 0.154 228 0.148 0.006 0.000 0.154 229 0.148 0.006 0.000 0.155 230 0.148 0.006 0.000 0.155 231 0.148 0.006 0.000 0.155 232 0.148 0.006 0.000 0.155 233 0.142 0.006 0.000 0.148 234 0.142 0.006 0.000 0.148 235 0.142 0.006 0.000 0.148 236 0.142 0.006 0.000 0.148 237 0.143 0.006 0.000 0.149 238 0.143 0.006 0.000 0.149 239 0.143 0.006 0.000 0.149 240 0.143 0.006 0.000 0.149 241 0.149 0.006 0.000 0.156 242 0.149 0.006 0.000 0.156 243 0.149 0.006 0.000 0.156 244 0.149 0.006 0.000 0.156 245 0.147 0.006 0.000 0.154 246 0.147 0.006 0.000 0.154 247 0.147 0.006 0.000 0.154 248 0.147 0.006 0.000 0.154 249 0.139 0.006 0.000 0.145 250 0.139 0.006 0.000 0.145 251 0.139 0.006 0.000 0.145 252 0.139 0.006 0.000 0.145 253 0.153 0.006 0.000 0.159 254 0.153 0.006 0.000 0.159 255 0.140 0.006 0.000 0.146 256 0.140 0.006 0.000 0.146 257 0.146 0.006 0.000 0.153 258 0.146 0.006 0.000 0.153 259 0.158 0.006 0.000 0.164 260 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 222.94 496.28 22.39 741.61 total amount of memory used by VASP MPI-rank0 560193. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 67217. kBytes fftplans : 68118. kBytes grid : 336752. kBytes one-center: 1054. kBytes wavefun : 57052. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 39191.684 User time (sec): 36448.896 System time (sec): 2742.788 Elapsed time (sec): 39302.379 Maximum memory used (kb): 896404. Average memory used (kb): N/A Minor page faults: 12616231 Major page faults: 0 Voluntary context switches: 57535